Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74509.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= 74511. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=toluene) ---------------------------------------------------------------------- 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=13,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76873634 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00863 -24.80038 -24.78444 -19.22458 -14.49605 Alpha occ. eigenvalues -- -14.43385 -14.42888 -14.41422 -14.39571 -10.35947 Alpha occ. eigenvalues -- -10.35451 -10.35265 -10.34945 -10.32633 -10.32230 Alpha occ. eigenvalues -- -10.31417 -10.31326 -10.31130 -10.30990 -10.30318 Alpha occ. eigenvalues -- -10.30120 -10.29733 -10.29438 -10.29308 -10.29187 Alpha occ. eigenvalues -- -10.28767 -10.28682 -10.28435 -10.28292 -10.27897 Alpha occ. eigenvalues -- -10.26162 -8.07113 -6.03600 -6.03210 -6.02918 Alpha occ. eigenvalues -- -1.31595 -1.30564 -1.16590 -1.12323 -1.07644 Alpha occ. eigenvalues -- -0.99646 -0.98810 -0.96898 -0.96808 -0.92802 Alpha occ. eigenvalues -- -0.91387 -0.90419 -0.88732 -0.86425 -0.85315 Alpha occ. eigenvalues -- -0.84177 -0.82427 -0.81822 -0.75693 -0.74295 Alpha occ. eigenvalues -- -0.72856 -0.71397 -0.70895 -0.69945 -0.68379 Alpha occ. eigenvalues -- -0.67259 -0.66903 -0.64017 -0.63900 -0.62082 Alpha occ. eigenvalues -- -0.61338 -0.60988 -0.59861 -0.59135 -0.57643 Alpha occ. eigenvalues -- -0.56558 -0.55730 -0.55331 -0.54485 -0.53883 Alpha occ. eigenvalues -- -0.53436 -0.53329 -0.52253 -0.51652 -0.51461 Alpha occ. eigenvalues -- -0.50929 -0.50637 -0.50205 -0.49691 -0.49494 Alpha occ. eigenvalues -- -0.48424 -0.47953 -0.47553 -0.46894 -0.45475 Alpha occ. eigenvalues -- -0.45308 -0.44888 -0.44556 -0.44001 -0.43473 Alpha occ. eigenvalues -- -0.42978 -0.42852 -0.42044 -0.41485 -0.40841 Alpha occ. eigenvalues -- -0.40022 -0.39396 -0.36647 -0.36500 -0.35155 Alpha occ. eigenvalues -- -0.34867 -0.34648 -0.34218 -0.33118 -0.32521 Alpha occ. eigenvalues -- -0.31817 -0.30167 -0.28971 Alpha virt. eigenvalues -- -0.02430 0.00855 0.02150 0.02810 0.04202 Alpha virt. eigenvalues -- 0.05256 0.06208 0.08371 0.08984 0.11237 Alpha virt. eigenvalues -- 0.12286 0.13055 0.14297 0.14813 0.15543 Alpha virt. eigenvalues -- 0.16119 0.16925 0.17640 0.17970 0.18491 Alpha virt. eigenvalues -- 0.19541 0.19868 0.20155 0.20544 0.21054 Alpha virt. eigenvalues -- 0.21414 0.21854 0.22128 0.22477 0.22803 Alpha virt. eigenvalues -- 0.23580 0.23918 0.24815 0.25314 0.26050 Alpha virt. eigenvalues -- 0.27137 0.27609 0.28084 0.28648 0.29817 Alpha virt. eigenvalues -- 0.30183 0.30887 0.31629 0.32110 0.33098 Alpha virt. eigenvalues -- 0.33841 0.34804 0.35371 0.36163 0.37182 Alpha virt. eigenvalues -- 0.37736 0.38226 0.39115 0.39941 0.41105 Alpha virt. eigenvalues -- 0.41753 0.43473 0.44157 0.45221 0.45778 Alpha virt. eigenvalues -- 0.48694 0.48879 0.49530 0.51955 0.52705 Alpha virt. eigenvalues -- 0.53836 0.54414 0.54770 0.55570 0.56257 Alpha virt. eigenvalues -- 0.56893 0.57643 0.58003 0.58284 0.59062 Alpha virt. eigenvalues -- 0.59266 0.59761 0.60175 0.61064 0.61385 Alpha virt. eigenvalues -- 0.61861 0.62213 0.62701 0.63227 0.63429 Alpha virt. eigenvalues -- 0.63545 0.63961 0.64178 0.64837 0.65237 Alpha virt. eigenvalues -- 0.65305 0.65521 0.66062 0.67282 0.67604 Alpha virt. eigenvalues -- 0.68636 0.68990 0.70074 0.70354 0.70994 Alpha virt. eigenvalues -- 0.71720 0.71805 0.72195 0.73540 0.73766 Alpha virt. eigenvalues -- 0.75233 0.75668 0.75812 0.76883 0.77692 Alpha virt. eigenvalues -- 0.78116 0.78841 0.79380 0.80485 0.81849 Alpha virt. eigenvalues -- 0.81991 0.82581 0.83520 0.83649 0.84094 Alpha virt. eigenvalues -- 0.84455 0.84854 0.85201 0.85735 0.86764 Alpha virt. eigenvalues -- 0.87020 0.87221 0.87661 0.88057 0.88772 Alpha virt. eigenvalues -- 0.89080 0.89591 0.89921 0.90365 0.91128 Alpha virt. eigenvalues -- 0.91843 0.92475 0.92976 0.93256 0.93883 Alpha virt. eigenvalues -- 0.94172 0.94450 0.95360 0.96037 0.96960 Alpha virt. eigenvalues -- 0.97650 0.97854 0.99057 0.99576 0.99755 Alpha virt. eigenvalues -- 1.00803 1.01731 1.01888 1.03253 1.03883 Alpha virt. eigenvalues -- 1.05334 1.06074 1.07167 1.07373 1.07596 Alpha virt. eigenvalues -- 1.08654 1.10401 1.12367 1.13876 1.15370 Alpha virt. eigenvalues -- 1.16096 1.16640 1.16899 1.17603 1.18652 Alpha virt. eigenvalues -- 1.19494 1.20712 1.22125 1.23049 1.23546 Alpha virt. eigenvalues -- 1.24917 1.25784 1.26412 1.26683 1.28298 Alpha virt. eigenvalues -- 1.28795 1.29356 1.30480 1.32761 1.33388 Alpha virt. eigenvalues -- 1.33832 1.34949 1.35265 1.36634 1.38088 Alpha virt. eigenvalues -- 1.39463 1.40105 1.40663 1.41761 1.42282 Alpha virt. eigenvalues -- 1.42880 1.43391 1.44000 1.44504 1.44856 Alpha virt. eigenvalues -- 1.44986 1.45826 1.46689 1.47014 1.48915 Alpha virt. eigenvalues -- 1.49412 1.49700 1.50240 1.51864 1.53016 Alpha virt. eigenvalues -- 1.53449 1.54791 1.55913 1.56484 1.57183 Alpha virt. eigenvalues -- 1.57911 1.58699 1.59399 1.60062 1.60950 Alpha virt. eigenvalues -- 1.61848 1.63531 1.65652 1.66396 1.68776 Alpha virt. eigenvalues -- 1.70090 1.72546 1.73545 1.74250 1.75789 Alpha virt. eigenvalues -- 1.76420 1.79793 1.81702 1.82129 1.82573 Alpha virt. eigenvalues -- 1.83428 1.84245 1.84736 1.85741 1.86593 Alpha virt. eigenvalues -- 1.86942 1.87213 1.88637 1.88843 1.89820 Alpha virt. eigenvalues -- 1.89966 1.90991 1.91760 1.92907 1.93403 Alpha virt. eigenvalues -- 1.93690 1.94668 1.95524 1.96543 1.97583 Alpha virt. eigenvalues -- 1.98501 1.98736 1.99977 2.00368 2.00695 Alpha virt. eigenvalues -- 2.00904 2.01300 2.01829 2.02227 2.03167 Alpha virt. eigenvalues -- 2.03625 2.03959 2.04307 2.04903 2.05471 Alpha virt. eigenvalues -- 2.07189 2.07994 2.08811 2.09982 2.11822 Alpha virt. eigenvalues -- 2.12126 2.13264 2.13836 2.13985 2.14916 Alpha virt. eigenvalues -- 2.16188 2.16861 2.17201 2.18117 2.18281 Alpha virt. eigenvalues -- 2.18600 2.20399 2.21207 2.22098 2.23129 Alpha virt. eigenvalues -- 2.23675 2.25168 2.27859 2.28880 2.29641 Alpha virt. eigenvalues -- 2.29905 2.30868 2.31827 2.33553 2.33818 Alpha virt. eigenvalues -- 2.34544 2.35171 2.35769 2.36524 2.37201 Alpha virt. eigenvalues -- 2.37615 2.39088 2.39329 2.39673 2.40456 Alpha virt. eigenvalues -- 2.41660 2.41806 2.43002 2.43260 2.43991 Alpha virt. eigenvalues -- 2.46283 2.46421 2.47263 2.47323 2.48113 Alpha virt. eigenvalues -- 2.48192 2.50046 2.50921 2.51595 2.52764 Alpha virt. eigenvalues -- 2.54156 2.55349 2.55913 2.56247 2.56888 Alpha virt. eigenvalues -- 2.57601 2.58257 2.58782 2.59903 2.60711 Alpha virt. eigenvalues -- 2.62580 2.63964 2.64488 2.64851 2.65822 Alpha virt. eigenvalues -- 2.66094 2.67021 2.68997 2.69393 2.70442 Alpha virt. eigenvalues -- 2.71078 2.71894 2.72239 2.72820 2.73133 Alpha virt. eigenvalues -- 2.73565 2.75902 2.76011 2.77263 2.77482 Alpha virt. eigenvalues -- 2.78758 2.80267 2.81611 2.82487 2.82784 Alpha virt. eigenvalues -- 2.84672 2.84880 2.87109 2.88543 2.89400 Alpha virt. eigenvalues -- 2.90428 2.91237 2.91894 2.93308 2.95241 Alpha virt. eigenvalues -- 2.96585 2.98251 2.98688 3.00121 3.01613 Alpha virt. eigenvalues -- 3.03597 3.04167 3.08944 3.10719 3.12714 Alpha virt. eigenvalues -- 3.13136 3.13814 3.15325 3.15785 3.19803 Alpha virt. eigenvalues -- 3.20901 3.24623 3.25279 3.26549 3.28554 Alpha virt. eigenvalues -- 3.29872 3.31733 3.33476 3.36020 3.40077 Alpha virt. eigenvalues -- 3.42877 3.43777 3.45365 3.46740 3.52511 Alpha virt. eigenvalues -- 3.53697 3.55023 3.55735 3.56420 3.58312 Alpha virt. eigenvalues -- 3.59098 3.63921 3.65300 3.83834 3.86669 Alpha virt. eigenvalues -- 3.91088 4.01064 4.09958 4.11517 4.11839 Alpha virt. eigenvalues -- 4.15391 4.16581 4.18595 4.20429 4.20733 Alpha virt. eigenvalues -- 4.24477 4.28218 4.30305 4.32488 4.36491 Alpha virt. eigenvalues -- 4.39670 4.43733 4.45857 4.48340 4.49696 Alpha virt. eigenvalues -- 4.51145 4.53320 4.58580 4.69577 4.70238 Alpha virt. eigenvalues -- 4.73839 4.81481 4.92356 4.97395 5.36497 Alpha virt. eigenvalues -- 5.80191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.333546 -0.000076 0.000000 -0.000375 -0.000008 -0.000003 2 F -0.000076 9.094402 0.000000 0.000020 -0.000010 -0.000001 3 F 0.000000 0.000000 9.074378 0.000000 -0.000000 -0.000000 4 O -0.000375 0.000020 0.000000 8.218190 -0.002683 0.002637 5 N -0.000008 -0.000010 -0.000000 -0.002683 6.667343 0.298199 6 N -0.000003 -0.000001 -0.000000 0.002637 0.298199 6.750217 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.077463 -0.067099 8 N -0.085111 -0.000000 0.000000 -0.015930 -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 0.000352 -0.117667 0.489485 11 C 0.000000 -0.000001 -0.000001 0.000748 0.390976 -0.104330 12 C 0.001345 -0.007876 0.000000 -0.058158 0.257155 -0.051656 13 C 0.001215 0.002656 -0.000030 0.237367 -0.051186 -0.002506 14 C -0.054400 -0.008502 0.000000 -0.046199 0.003805 0.000006 15 C 0.000137 -0.000117 -0.000000 -0.006574 -0.000088 0.000000 16 C 0.319780 0.000299 -0.000000 -0.010189 0.000090 -0.000054 17 C 0.309535 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074012 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 0.004156 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 -0.063608 0.003559 -0.050326 -0.003654 -0.000028 27 C 0.000003 0.002783 -0.040439 -0.007490 0.000868 0.000020 28 C 0.000000 -0.000054 0.300827 0.000855 -0.000010 0.000001 29 C 0.000000 0.002790 -0.045465 -0.000004 0.000012 0.000000 30 C -0.000001 -0.044135 0.003293 -0.000064 -0.000002 0.000001 31 C -0.000029 0.287493 0.000115 0.003099 -0.001041 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005471 -0.049143 33 H -0.000000 -0.000093 -0.000000 0.000028 -0.045359 0.003477 34 H 0.000967 0.000001 0.000000 0.287399 -0.000770 0.003332 35 H -0.002166 0.017375 0.000000 0.003588 0.000012 -0.000002 36 H -0.029538 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000035 -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 0.000088 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001018 0.016428 -0.000035 0.000005 42 H -0.000000 -0.000018 -0.001163 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000022 -0.000017 0.000000 0.000000 0.000000 44 H 0.000106 0.015999 -0.000000 0.003361 -0.032209 0.002999 45 H -0.000792 0.000139 -0.000000 -0.002341 -0.033199 0.005353 46 H 0.000135 -0.000005 0.000000 0.012294 -0.000002 -0.000000 47 H 0.003002 -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 -0.085111 -0.000000 -0.000000 0.000000 0.001345 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007876 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000061 -0.015930 -0.000000 0.000352 0.000748 -0.058158 5 N -0.077463 -0.000002 0.000000 -0.117667 0.390976 0.257155 6 N -0.067099 -0.000052 -0.000000 0.489485 -0.104330 -0.051656 7 N 6.699244 0.000000 0.000000 0.465827 0.526184 0.005776 8 N 0.000000 6.918066 -0.000000 0.000000 -0.000003 -0.005906 9 N 0.000000 -0.000000 6.639952 -0.000000 -0.000000 0.000000 10 C 0.465827 0.000000 -0.000000 4.661693 -0.117390 0.007908 11 C 0.526184 -0.000003 -0.000000 -0.117390 4.669381 -0.037816 12 C 0.005776 -0.005906 0.000000 0.007908 -0.037816 5.021217 13 C 0.000020 -0.002580 -0.000000 0.000277 -0.003851 0.340048 14 C 0.000000 -0.058268 0.000000 0.000005 0.000119 -0.066006 15 C 0.000000 -0.005138 -0.000000 -0.000000 -0.000000 0.004864 16 C -0.000000 0.427930 0.000000 0.000001 -0.000009 -0.008087 17 C 0.000000 -0.101128 -0.000000 0.000000 0.000000 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-0.000030 35 H 0.000002 0.000918 0.000147 0.004935 -0.003132 -0.003433 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 -0.005503 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.561997 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.562508 -0.021770 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.021770 0.549359 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000009 0.561946 -0.027479 -0.025645 47 H -0.000000 -0.000000 -0.000003 -0.027479 0.584396 -0.027257 48 H -0.000000 -0.000006 -0.000004 -0.025645 -0.027257 0.571727 Mulliken charges: 1 1 S 0.272690 2 F -0.299469 3 F -0.294040 4 O -0.586678 5 N -0.258544 6 N -0.280836 7 N -0.479825 8 N -0.504074 9 N -0.473929 10 C 0.202190 11 C 0.272956 12 C -0.074951 13 C 0.272353 14 C -0.122407 15 C -0.308052 16 C 0.085515 17 C -0.343990 18 C 0.258020 19 C 0.226697 20 C 0.097717 21 C -0.131608 22 C -0.091795 23 C 0.086951 24 C -0.087983 25 C -0.120511 26 C -0.012939 27 C -0.158425 28 C 0.348439 29 C -0.145847 30 C -0.137188 31 C 0.299941 32 H 0.125349 33 H 0.145826 34 H 0.338139 35 H 0.127915 36 H 0.163928 37 H 0.114995 38 H 0.132815 39 H 0.134091 40 H 0.130332 41 H 0.147740 42 H 0.129532 43 H 0.130418 44 H 0.144402 45 H 0.150513 46 H 0.132597 47 H 0.116937 48 H 0.124090 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.272690 2 F -0.299469 3 F -0.294040 4 O -0.248538 5 N -0.258544 6 N -0.280836 7 N -0.479825 8 N -0.504074 9 N -0.473929 10 C 0.327538 11 C 0.418782 12 C 0.219964 13 C 0.272353 14 C 0.005508 15 C 0.065572 16 C 0.085515 17 C -0.180062 18 C 0.258020 19 C 0.226697 20 C 0.097717 21 C -0.016613 22 C 0.041020 23 C 0.086951 24 C 0.046107 25 C 0.009821 26 C -0.012939 27 C -0.010685 28 C 0.348439 29 C -0.016314 30 C -0.006770 31 C 0.299941 Electronic spatial extent (au): = 99886.2232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5423 Y= 0.5422 Z= -2.8644 Tot= 9.9777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8589 YY= -193.2061 ZZ= -226.1934 XY= -78.0692 XZ= -73.2582 YZ= -7.9176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2272 YY= 12.8801 ZZ= -20.1073 XY= -78.0692 XZ= -73.2582 YZ= -7.9176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.4951 YYY= -5009.4270 ZZZ= -3793.6958 XYY= -825.2866 XXY= -1665.1101 XXZ= -1189.6396 XZZ= -843.4151 YZZ= -1556.4299 YYZ= -1200.0818 XYZ= -451.4235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4066.3463 YYYY= -91655.4691 ZZZZ= -57373.8395 XXXY= -2051.9473 XXXZ= -2641.8009 YYYX= -9882.0778 YYYZ= -26836.9572 ZZZX= -10818.9876 ZZZY= -23744.8358 XXYY= -16000.0403 XXZZ= -10594.1193 YYZZ= -21669.8569 XXYZ= -8372.0775 YYXZ= -4095.9856 ZZXY= -4509.8466 N-N= 3.121864083636D+03 E-N=-1.044416579879D+04 KE= 1.781629832537D+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 0.000532025 -0.000306716 0.000293710 2 9 0.000605774 -0.000179513 -0.000279388 3 9 0.001644472 -0.000493381 -0.000907257 4 8 0.001893953 0.000088686 0.000500770 5 7 0.000826796 0.001278771 -0.001225745 6 7 0.000443079 0.000797203 -0.000682566 7 7 0.001594284 0.000068600 0.000752865 8 7 0.001087763 0.000147379 -0.000376065 9 7 0.000519123 -0.000266753 0.000441155 10 6 0.001532868 0.000056884 0.001014366 11 6 -0.003099010 -0.001607236 -0.000159395 12 6 -0.001593057 -0.000598349 -0.000116290 13 6 -0.001254058 0.000380139 -0.000535944 14 6 -0.000029656 0.000229586 0.000069659 15 6 0.000112993 0.000114881 -0.000104028 16 6 -0.000932549 0.000249688 0.000096964 17 6 -0.000027142 -0.000053550 0.000014813 18 6 -0.000337680 0.000170582 -0.000061764 19 6 -0.000789031 0.000438153 -0.000740814 20 6 -0.000128097 -0.000029309 -0.000096733 21 6 -0.000469846 0.000308073 0.000472393 22 6 -0.000044800 -0.000069223 0.000862784 23 6 -0.000271655 0.000149060 -0.000217558 24 6 0.000950058 -0.000351197 -0.000359504 25 6 0.000235528 -0.000021843 -0.000205158 26 6 -0.000106130 0.000138799 0.000240523 27 6 0.000316408 0.000094806 -0.000217885 28 6 -0.002012841 0.000559697 0.001243720 29 6 0.000294849 -0.000075680 -0.000212548 30 6 -0.000119368 0.000021138 0.000047010 31 6 -0.000366425 0.000120067 0.000169644 32 1 0.000189777 0.000005459 0.000125021 33 1 -0.000136533 -0.000082659 0.000201788 34 1 -0.000926742 -0.000886937 0.000355764 35 1 0.000215371 -0.000196653 0.000091896 36 1 -0.000213973 0.000093510 0.000034177 37 1 0.000130113 -0.000190226 0.000081773 38 1 -0.000288048 0.000121823 -0.000084206 39 1 -0.000085450 0.000027094 -0.000250006 40 1 0.000205168 -0.000170801 0.000060007 41 1 -0.000029033 -0.000095686 -0.000285653 42 1 -0.000208585 0.000090491 -0.000025100 43 1 0.000130161 -0.000004936 -0.000132843 44 1 0.000298221 -0.000119435 0.000282372 45 1 -0.000262455 0.000119957 -0.000202990 46 1 -0.000036964 -0.000234366 0.000030513 47 1 0.000122419 0.000186023 0.000026092 48 1 -0.000112077 -0.000022099 -0.000030339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099010 RMS 0.000611741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653945 RMS 0.000389770 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=-2.46926095D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03292240 RMS(Int)= 0.00021944 Iteration 2 RMS(Cart)= 0.00037403 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00026 0.00000 -0.00084 -0.00084 3.28383 R2 3.25005 -0.00037 0.00000 -0.00119 -0.00119 3.24886 R3 2.56806 -0.00068 0.00000 -0.00129 -0.00129 2.56677 R4 2.53473 0.00193 0.00000 0.00340 0.00340 2.53813 R5 2.65062 0.00139 0.00000 0.00307 0.00307 2.65368 R6 1.84008 0.00077 0.00000 0.00147 0.00147 1.84155 R7 2.55446 0.00100 0.00000 0.00164 0.00164 2.55610 R8 2.54578 -0.00174 0.00000 -0.00325 -0.00325 2.54253 R9 2.72961 0.00143 0.00000 0.00366 0.00366 2.73327 R10 2.48877 0.00017 0.00000 0.00030 0.00030 2.48908 R11 2.56688 0.00009 0.00000 0.00037 0.00037 2.56725 R12 2.48499 0.00265 0.00000 0.00428 0.00428 2.48927 R13 2.45441 0.00039 0.00000 0.00061 0.00061 2.45502 R14 2.61004 0.00031 0.00000 0.00068 0.00068 2.61072 R15 2.18581 0.00073 0.00000 0.00056 0.00056 2.18638 R16 2.04193 0.00023 0.00000 0.00063 0.00063 2.04256 R17 2.04214 -0.00011 0.00000 -0.00029 -0.00029 2.04184 R18 2.93377 -0.00007 0.00000 -0.00026 -0.00026 2.93352 R19 2.06095 -0.00037 0.00000 -0.00107 -0.00107 2.05988 R20 2.05937 -0.00019 0.00000 -0.00054 -0.00054 2.05883 R21 2.95536 -0.00046 0.00000 -0.00174 -0.00174 2.95362 R22 2.88256 0.00040 0.00000 0.00136 0.00136 2.88391 R23 2.90065 0.00001 0.00000 0.00003 0.00003 2.90068 R24 2.84695 -0.00011 0.00000 -0.00035 -0.00035 2.84660 R25 2.06457 -0.00030 0.00000 -0.00088 -0.00088 2.06369 R26 2.06145 0.00010 0.00000 0.00029 0.00029 2.06174 R27 2.06412 -0.00020 0.00000 -0.00058 -0.00058 2.06354 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 0.00012 0.00000 0.00033 0.00033 2.03942 R31 2.78484 -0.00002 0.00000 -0.00006 -0.00006 2.78478 R32 2.71176 -0.00044 0.00000 -0.00108 -0.00108 2.71068 R33 2.64196 0.00057 0.00000 0.00124 0.00124 2.64320 R34 2.64039 0.00067 0.00000 0.00145 0.00145 2.64184 R35 2.61446 -0.00009 0.00000 -0.00018 -0.00018 2.61427 R36 2.04912 -0.00015 0.00000 -0.00043 -0.00043 2.04869 R37 2.64078 0.00052 0.00000 0.00114 0.00114 2.64192 R38 2.04817 -0.00004 0.00000 -0.00010 -0.00010 2.04806 R39 2.63924 0.00042 0.00000 0.00092 0.00092 2.64016 R40 2.61636 -0.00015 0.00000 -0.00031 -0.00031 2.61605 R41 2.04822 0.00001 0.00000 0.00002 0.00002 2.04824 R42 2.04636 -0.00003 0.00000 -0.00008 -0.00008 2.04627 R43 2.63086 0.00032 0.00000 0.00070 0.00070 2.63156 R44 2.63138 0.00004 0.00000 0.00010 0.00010 2.63148 R45 2.61581 -0.00012 0.00000 -0.00026 -0.00026 2.61555 R46 2.04351 -0.00008 0.00000 -0.00023 -0.00023 2.04329 R47 2.61453 -0.00010 0.00000 -0.00023 -0.00023 2.61430 R48 2.62480 -0.00012 0.00000 -0.00026 -0.00026 2.62454 R49 2.04683 0.00003 0.00000 0.00008 0.00008 2.04691 R50 2.61140 0.00012 0.00000 0.00026 0.00026 2.61166 R51 2.04747 -0.00005 0.00000 -0.00014 -0.00014 2.04733 A1 1.56052 0.00020 0.00000 0.00056 0.00056 1.56108 A2 1.87404 -0.00085 0.00000 -0.00529 -0.00529 1.86874 A3 1.90944 -0.00026 0.00000 -0.00153 -0.00153 1.90791 A4 2.10201 0.00097 0.00000 0.00415 0.00415 2.10616 A5 2.27093 -0.00071 0.00000 -0.00259 -0.00259 2.26835 A6 1.78823 0.00127 0.00000 0.00473 0.00473 1.79296 A7 1.78706 0.00050 0.00000 0.00306 0.00306 1.79011 A8 1.96226 -0.00048 0.00000 -0.00166 -0.00166 1.96060 A9 2.01023 -0.00132 0.00000 -0.00544 -0.00544 2.00479 A10 2.12337 0.00065 0.00000 0.00266 0.00266 2.12604 A11 2.14956 0.00067 0.00000 0.00278 0.00278 2.15234 A12 1.92981 -0.00019 0.00000 -0.00080 -0.00080 1.92900 A13 2.14564 -0.00011 0.00000 -0.00088 -0.00088 2.14476 A14 2.20772 0.00030 0.00000 0.00168 0.00168 2.20940 A15 1.96745 -0.00045 0.00000 -0.00183 -0.00183 1.96562 A16 1.90700 -0.00011 0.00000 -0.00255 -0.00255 1.90445 A17 1.84983 0.00040 0.00000 0.00404 0.00404 1.85387 A18 1.92221 0.00032 0.00000 0.00102 0.00101 1.92322 A19 1.91647 0.00004 0.00000 0.00108 0.00108 1.91755 A20 1.89859 -0.00019 0.00000 -0.00172 -0.00172 1.89688 A21 1.92119 0.00001 0.00000 -0.00177 -0.00178 1.91940 A22 1.92370 -0.00043 0.00000 -0.00443 -0.00445 1.91926 A23 1.86440 0.00036 0.00000 0.00491 0.00491 1.86931 A24 1.91516 -0.00004 0.00000 -0.00206 -0.00207 1.91308 A25 1.91163 -0.00022 0.00000 0.00009 0.00009 1.91173 A26 1.92723 0.00032 0.00000 0.00345 0.00345 1.93068 A27 1.94406 0.00027 0.00000 0.00054 0.00054 1.94460 A28 1.93430 -0.00076 0.00000 -0.00592 -0.00592 1.92838 A29 1.88282 0.00023 0.00000 0.00279 0.00279 1.88561 A30 1.90901 0.00031 0.00000 0.00055 0.00054 1.90955 A31 1.90382 -0.00023 0.00000 0.00028 0.00028 1.90409 A32 1.88862 0.00018 0.00000 0.00191 0.00192 1.89054 A33 1.91899 0.00025 0.00000 0.00199 0.00199 1.92098 A34 1.93020 -0.00024 0.00000 -0.00213 -0.00213 1.92807 A35 1.93257 0.00005 0.00000 0.00058 0.00057 1.93314 A36 1.89841 -0.00006 0.00000 -0.00086 -0.00086 1.89756 A37 1.89325 -0.00002 0.00000 0.00116 0.00116 1.89440 A38 1.88953 0.00001 0.00000 -0.00074 -0.00074 1.88879 A39 1.98287 0.00013 0.00000 0.00063 0.00063 1.98350 A40 2.13324 0.00065 0.00000 0.00263 0.00262 2.13586 A41 2.16676 -0.00078 0.00000 -0.00311 -0.00312 2.16364 A42 1.92869 -0.00013 0.00000 -0.00069 -0.00069 1.92799 A43 2.11296 -0.00014 0.00000 -0.00088 -0.00088 2.11208 A44 2.24124 0.00027 0.00000 0.00163 0.00163 2.24287 A45 1.99036 0.00027 0.00000 0.00117 0.00117 1.99153 A46 2.08556 -0.00008 0.00000 -0.00037 -0.00037 2.08519 A47 2.20715 -0.00019 0.00000 -0.00078 -0.00078 2.20637 A48 2.11470 -0.00024 0.00000 -0.00098 -0.00098 2.11372 A49 2.09345 -0.00006 0.00000 -0.00027 -0.00027 2.09318 A50 2.07503 0.00029 0.00000 0.00125 0.00125 2.07628 A51 2.10851 -0.00018 0.00000 -0.00072 -0.00072 2.10779 A52 2.09567 0.00026 0.00000 0.00142 0.00142 2.09709 A53 2.07882 -0.00008 0.00000 -0.00067 -0.00067 2.07815 A54 2.09188 -0.00033 0.00000 -0.00138 -0.00138 2.09050 A55 2.10216 -0.00016 0.00000 -0.00135 -0.00135 2.10081 A56 2.08910 0.00049 0.00000 0.00274 0.00274 2.09184 A57 2.09458 -0.00027 0.00000 -0.00114 -0.00114 2.09344 A58 2.09797 -0.00043 0.00000 -0.00176 -0.00176 2.09621 A59 2.09063 0.00070 0.00000 0.00290 0.00290 2.09353 A60 2.09347 -0.00049 0.00000 -0.00213 -0.00213 2.09134 A61 2.08903 0.00051 0.00000 0.00274 0.00274 2.09178 A62 2.10068 -0.00003 0.00000 -0.00061 -0.00061 2.10006 A63 2.10678 0.00000 0.00000 0.00009 0.00009 2.10687 A64 2.08043 0.00027 0.00000 0.00165 0.00165 2.08208 A65 2.09596 -0.00027 0.00000 -0.00174 -0.00174 2.09422 A66 2.10358 0.00052 0.00000 0.00203 0.00203 2.10561 A67 2.13583 -0.00017 0.00000 -0.00071 -0.00071 2.13512 A68 2.04359 -0.00035 0.00000 -0.00130 -0.00130 2.04229 A69 2.09236 0.00001 0.00000 0.00007 0.00007 2.09243 A70 2.08746 0.00023 0.00000 0.00142 0.00142 2.08889 A71 2.10334 -0.00023 0.00000 -0.00147 -0.00147 2.10186 A72 2.07182 -0.00032 0.00000 -0.00128 -0.00128 2.07054 A73 2.07422 0.00004 0.00000 0.00016 0.00016 2.07438 A74 2.13715 0.00029 0.00000 0.00111 0.00112 2.13826 A75 2.06415 -0.00020 0.00000 -0.00097 -0.00097 2.06318 A76 2.09424 0.00033 0.00000 0.00193 0.00193 2.09617 A77 2.12480 -0.00013 0.00000 -0.00096 -0.00096 2.12384 A78 2.07865 0.00002 0.00000 0.00010 0.00010 2.07875 A79 2.12529 -0.00019 0.00000 -0.00119 -0.00119 2.12410 A80 2.07925 0.00017 0.00000 0.00109 0.00109 2.08034 A81 2.07981 -0.00022 0.00000 -0.00092 -0.00092 2.07889 A82 2.05290 -0.00001 0.00000 -0.00006 -0.00006 2.05283 A83 2.15047 0.00023 0.00000 0.00098 0.00098 2.15146 A84 3.13959 0.00005 0.00000 0.00276 0.00276 3.14235 A85 3.14457 -0.00007 0.00000 -0.00414 -0.00414 3.14042 D1 -0.00123 -0.00002 0.00000 -0.00165 -0.00165 -0.00288 D2 3.11466 0.00004 0.00000 0.00415 0.00417 3.11883 D3 0.00742 0.00001 0.00000 0.00097 0.00097 0.00839 D4 -3.11022 -0.00004 0.00000 -0.00119 -0.00119 -3.11141 D5 1.17304 0.00048 0.00000 0.03132 0.03133 1.20436 D6 -0.94187 0.00080 0.00000 0.03793 0.03792 -0.90394 D7 -3.03606 0.00044 0.00000 0.03333 0.03333 -3.00274 D8 0.00367 0.00000 0.00000 -0.00015 -0.00015 0.00352 D9 3.10638 -0.00001 0.00000 0.00053 0.00053 3.10691 D10 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D47 -1.06524 0.00009 0.00000 -0.01214 -0.01215 -1.07739 D48 -0.02402 0.00000 0.00000 0.01603 0.01604 -0.00799 D49 3.13876 -0.00001 0.00000 0.01471 0.01472 -3.12971 D50 2.05626 0.00011 0.00000 0.01679 0.01679 2.07306 D51 -1.06414 0.00009 0.00000 0.01547 0.01547 -1.04866 D52 -2.11596 0.00013 0.00000 0.01648 0.01647 -2.09948 D53 1.04683 0.00011 0.00000 0.01516 0.01515 1.06199 D54 0.99416 -0.00019 0.00000 0.00216 0.00216 0.99632 D55 3.09096 -0.00026 0.00000 0.00101 0.00101 3.09197 D56 -1.09771 -0.00037 0.00000 -0.00093 -0.00093 -1.09865 D57 -1.15008 0.00037 0.00000 0.00892 0.00892 -1.14115 D58 0.94672 0.00030 0.00000 0.00777 0.00777 0.95449 D59 3.04123 0.00019 0.00000 0.00583 0.00583 3.04706 D60 3.07053 0.00011 0.00000 0.00613 0.00613 3.07666 D61 -1.11585 0.00004 0.00000 0.00498 0.00498 -1.11088 D62 0.97866 -0.00007 0.00000 0.00303 0.00303 0.98169 D63 2.37697 0.00005 0.00000 0.01599 0.01599 2.39296 D64 -0.79307 0.00014 0.00000 0.02248 0.02247 -0.77059 D65 -1.75618 0.00010 0.00000 0.01308 0.01308 -1.74310 D66 1.35696 0.00018 0.00000 0.01957 0.01957 1.37654 D67 0.31586 0.00010 0.00000 0.01484 0.01484 0.33070 D68 -2.85418 0.00018 0.00000 0.02133 0.02133 -2.83285 D69 -0.01204 -0.00001 0.00000 -0.00018 -0.00019 -0.01223 D70 -3.13743 -0.00003 0.00000 -0.00174 -0.00174 -3.13917 D71 3.10336 0.00004 0.00000 0.00213 0.00213 3.10549 D72 -0.02203 0.00001 0.00000 0.00058 0.00058 -0.02145 D73 2.84289 -0.00001 0.00000 0.00011 0.00012 2.84301 D74 -0.30290 0.00001 0.00000 0.00103 0.00103 -0.30188 D75 -0.31570 0.00002 0.00000 0.00176 0.00176 -0.31394 D76 2.82169 0.00004 0.00000 0.00267 0.00267 2.82436 D77 3.12498 0.00003 0.00000 0.00130 0.00130 3.12629 D78 -0.03731 0.00006 0.00000 0.00313 0.00313 -0.03418 D79 -0.01245 0.00001 0.00000 0.00041 0.00041 -0.01205 D80 3.10844 0.00005 0.00000 0.00223 0.00223 3.11067 D81 -3.12799 -0.00003 0.00000 -0.00151 -0.00151 -3.12950 D82 0.00774 -0.00005 0.00000 -0.00229 -0.00229 0.00545 D83 0.00950 -0.00001 0.00000 -0.00062 -0.00062 0.00888 D84 -3.13796 -0.00003 0.00000 -0.00141 -0.00141 -3.13936 D85 0.00644 0.00000 0.00000 0.00024 0.00024 0.00669 D86 3.13831 0.00002 0.00000 0.00076 0.00075 3.13907 D87 -3.11464 -0.00004 0.00000 -0.00159 -0.00159 -3.11623 D88 0.01723 -0.00002 0.00000 -0.00107 -0.00107 0.01615 D89 3.14143 -0.00001 0.00000 -0.00068 -0.00068 3.14075 D90 0.00265 -0.00002 0.00000 -0.00069 -0.00069 0.00197 D91 0.00949 -0.00002 0.00000 -0.00116 -0.00116 0.00832 D92 -3.12929 -0.00002 0.00000 -0.00117 -0.00117 -3.13046 D93 3.13886 0.00001 0.00000 0.00046 0.00046 3.13931 D94 -0.00076 0.00003 0.00000 0.00136 0.00136 0.00059 D95 -0.00556 0.00001 0.00000 0.00047 0.00047 -0.00509 D96 3.13800 0.00003 0.00000 0.00137 0.00137 3.13937 D97 -0.00059 0.00000 0.00000 0.00019 0.00019 -0.00041 D98 -3.13627 0.00002 0.00000 0.00097 0.00096 -3.13531 D99 3.13901 -0.00002 0.00000 -0.00071 -0.00071 3.13830 D100 0.00334 0.00000 0.00000 0.00007 0.00007 0.00340 D101 -3.12329 -0.00002 0.00000 -0.00117 -0.00117 -3.12446 D102 0.01154 0.00006 0.00000 0.00246 0.00247 0.01401 D103 -0.00180 -0.00000 0.00000 0.00009 0.00009 -0.00172 D104 3.13303 0.00008 0.00000 0.00372 0.00372 3.13675 D105 -0.01582 0.00005 0.00000 0.00226 0.00226 -0.01356 D106 3.12174 0.00003 0.00000 0.00119 0.00119 3.12294 D107 -3.13691 0.00002 0.00000 0.00095 0.00095 -3.13596 D108 0.00066 0.00000 0.00000 -0.00012 -0.00012 0.00053 D109 -3.13993 -0.00002 0.00000 -0.00068 -0.00068 -3.14061 D110 0.00179 0.00000 0.00000 -0.00004 -0.00004 0.00175 D111 0.00849 -0.00010 0.00000 -0.00436 -0.00435 0.00413 D112 -3.13298 -0.00008 0.00000 -0.00372 -0.00372 -3.13670 D113 3.14122 0.00002 0.00000 0.00066 0.00066 -3.14130 D114 -0.00179 0.00002 0.00000 0.00097 0.00097 -0.00082 D115 -0.00049 0.00000 0.00000 0.00002 0.00002 -0.00047 D116 3.13968 0.00001 0.00000 0.00033 0.00033 3.14001 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14119 -0.00001 0.00000 -0.00044 -0.00044 3.14156 D119 -3.14083 -0.00001 0.00000 -0.00036 -0.00036 -3.14119 D120 0.00184 -0.00002 0.00000 -0.00075 -0.00075 0.00109 D121 3.13822 -0.00002 0.00000 -0.00095 -0.00095 3.13727 D122 0.00060 0.00000 0.00000 0.00010 0.00010 0.00070 D123 -0.00442 -0.00001 0.00000 -0.00058 -0.00058 -0.00500 D124 3.14114 0.00001 0.00000 0.00048 0.00048 -3.14157 Item Value Threshold Converged? Maximum Force 0.002654 0.000002 NO RMS Force 0.000390 0.000001 NO Maximum Displacement 0.132040 0.000006 NO RMS Displacement 0.032927 0.000004 NO Predicted change in Energy=-1.259080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986163 7.899976 6.657834 2 9 0 -1.993207 10.839614 2.831529 3 9 0 2.346792 9.391136 -0.067076 4 8 0 1.067597 8.405954 4.452134 5 7 0 1.119828 11.170336 5.103552 6 7 0 2.108328 10.889195 5.983000 7 7 0 2.742389 12.546011 4.590762 8 7 0 -0.491943 7.383516 6.483032 9 7 0 3.784822 4.298268 11.994845 10 6 0 3.054641 11.737502 5.636903 11 6 0 1.521879 12.157774 4.282850 12 6 0 -0.113793 10.415292 5.113886 13 6 0 -0.067645 9.183145 4.170765 14 6 0 -1.361290 8.327149 4.362303 15 6 0 -1.370395 7.108606 3.428912 16 6 0 -1.480587 7.864372 5.790841 17 6 0 -2.196743 7.215875 8.023321 18 6 0 -0.874332 7.014746 7.758343 19 6 0 2.998761 4.759846 11.282344 20 6 0 0.125458 6.444691 8.678713 21 6 0 -0.109992 6.387822 10.056304 22 6 0 0.825853 5.834784 10.911976 23 6 0 2.025427 5.333121 10.398282 24 6 0 2.275765 5.393976 9.025130 25 6 0 1.331219 5.945994 8.176871 26 6 0 0.056987 9.652370 2.723950 27 6 0 1.163060 9.298035 1.955653 28 6 0 1.270007 9.749104 0.651506 29 6 0 0.311529 10.553973 0.062117 30 6 0 -0.796237 10.916341 0.817389 31 6 0 -0.900120 10.462784 2.118735 32 1 0 4.000282 11.780176 6.158664 33 1 0 0.898620 12.556430 3.495387 34 1 0 0.928052 8.002350 5.328084 35 1 0 -2.221935 8.959127 4.133201 36 1 0 -2.744337 6.984381 8.924020 37 1 0 -1.025883 6.794911 10.469515 38 1 0 0.637718 5.796175 11.978611 39 1 0 3.207207 5.006430 8.628871 40 1 0 1.519984 5.989213 7.111486 41 1 0 1.934879 8.673713 2.384186 42 1 0 0.435570 10.885891 -0.961466 43 1 0 -1.580627 11.544459 0.412468 44 1 0 -0.937042 11.072674 4.834061 45 1 0 -0.262112 10.088766 6.142654 46 1 0 -0.481153 6.499897 3.599372 47 1 0 -2.255248 6.495037 3.610540 48 1 0 -1.381227 7.422073 2.383605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926261 0.000000 3 F 8.711394 5.416233 0.000000 4 O 4.642639 4.232916 4.798977 0.000000 5 N 5.474506 3.868133 5.604140 2.840579 0.000000 6 N 5.945138 5.172699 6.237345 3.097283 1.352628 7 N 7.659944 5.332219 5.639609 4.468134 2.188181 8 N 2.553120 5.247083 7.415718 2.757189 4.340597 9 N 9.343566 12.654690 13.171757 9.008267 10.090463 10 C 7.229123 5.844407 6.208210 4.056013 2.085579 11 C 6.640169 4.024886 5.220788 3.783013 1.345448 12 C 4.118386 2.986871 5.826298 2.423023 1.446382 13 C 4.043486 2.871451 4.881810 1.404268 2.495819 14 C 2.844670 3.009164 5.873784 2.431825 3.845662 15 C 3.696337 3.829514 5.590112 2.945148 5.050078 16 C 1.737730 4.227573 7.162055 2.928940 4.261916 17 C 1.719225 6.334636 9.530478 4.982528 5.929795 18 C 2.540587 6.336796 8.789769 4.078917 5.319165 19 C 8.189373 11.545544 12.275310 7.979678 9.099574 20 C 3.985473 7.615356 9.492349 4.753751 6.008517 21 C 4.701975 8.692659 10.841518 6.071762 6.993901 22 C 6.074060 9.914083 11.640468 6.956933 7.892549 23 C 6.759862 10.184628 11.229180 6.761392 7.932677 24 C 6.290629 9.286538 9.932298 5.607493 7.076814 25 C 4.976476 7.973205 8.992389 4.471528 6.064959 26 C 5.273243 2.371584 3.619569 2.358285 3.016017 27 C 6.425039 3.620171 2.345490 2.652798 3.662874 28 C 7.590141 4.073116 1.343118 4.036062 4.675807 29 C 7.837216 3.614282 2.347590 4.945490 5.142890 30 C 6.928566 2.344223 3.603770 4.794506 4.701809 31 C 5.614533 1.358276 4.058156 3.680653 3.672867 32 H 8.007218 6.919277 6.870326 4.785213 3.127648 33 H 6.839238 3.427948 4.980706 4.262672 2.134568 34 H 4.135190 4.776673 5.748852 0.974504 3.181718 35 H 2.842466 2.298455 6.221112 3.350931 4.122913 36 H 2.456093 7.248825 10.609047 6.045616 6.859299 37 H 4.426373 8.696790 11.363761 6.571681 7.248585 38 H 6.772677 10.771590 12.686341 7.977694 8.739593 39 H 7.114452 9.730339 9.776781 5.794810 7.401268 40 H 4.915504 7.361177 7.986767 3.621801 5.570993 41 H 6.563489 4.507893 2.587094 2.258380 3.780527 42 H 8.870044 4.504210 2.585922 5.988039 6.110119 43 H 7.366300 2.553210 4.504596 5.760400 5.425743 44 H 4.194169 2.275947 6.134516 3.357952 2.076747 45 H 3.532233 3.811038 6.771545 2.730906 2.039433 46 H 4.193982 4.659295 5.458881 2.599785 5.161270 47 H 3.434252 4.421637 6.564375 3.924434 5.956396 48 H 4.590560 3.500677 4.876595 3.353144 5.263352 6 7 8 9 10 6 N 0.000000 7 N 2.255083 0.000000 8 N 4.393316 6.379102 0.000000 9 N 9.077071 11.132492 7.628208 0.000000 10 C 1.317163 1.358528 5.679031 9.813195 0.000000 11 C 2.200847 1.317264 5.629371 11.241335 2.087929 12 C 2.432645 3.601583 3.348018 9.998239 3.472860 13 C 3.306003 4.402449 2.960620 9.995986 4.292199 14 C 4.607493 5.889922 2.478649 10.048385 5.723248 15 C 5.737398 6.915943 3.189813 10.385060 6.773688 16 C 4.697530 6.418057 1.299141 8.884329 5.965998 17 C 6.015798 8.036656 2.303679 7.750133 7.329198 18 C 5.201870 7.328651 1.381531 6.858201 6.499366 19 C 8.151370 10.269730 6.488610 1.156980 8.975623 20 C 5.563475 7.796523 2.466493 5.384683 6.771009 21 C 6.463366 8.713869 3.729016 4.826360 7.626603 22 C 7.175417 9.416551 4.873469 3.505565 8.224109 23 C 7.097292 9.288009 5.086301 2.591409 8.046497 24 C 6.283312 8.428105 4.252145 3.506713 7.233744 25 C 5.463717 7.642761 2.873931 4.828260 6.554631 26 C 4.044644 4.366868 4.424898 11.336342 4.671082 27 C 4.432250 4.470730 5.186673 11.517668 4.804236 28 C 5.516105 5.050577 6.535073 12.833832 5.656220 29 C 6.196589 5.512343 7.205936 13.913576 6.324844 30 C 5.926278 5.423656 6.683783 13.773906 6.223446 31 C 4.915804 4.870177 5.356826 12.549402 5.444497 32 H 2.098618 2.151073 6.294118 9.491384 1.080876 33 H 3.229750 2.144630 6.133411 12.197056 3.147246 34 H 3.186823 4.947759 1.932161 8.144143 4.309189 35 H 5.089017 6.141630 3.316192 10.936644 6.150020 36 H 6.888071 8.933813 3.345297 7.699032 8.186907 37 H 6.834855 9.046256 4.064922 5.630519 8.027080 38 H 8.003055 10.225959 5.830709 3.485435 9.019875 39 H 6.543324 8.565492 4.892737 3.487823 7.367664 40 H 5.062554 7.130212 2.527229 5.642338 6.129632 41 H 4.229646 4.529430 4.935039 10.720614 4.606608 42 H 7.143090 6.237359 8.279339 14.915772 7.150052 43 H 6.713314 6.095057 7.439787 14.678105 6.986966 44 H 3.260062 3.970911 4.065354 10.930023 4.125541 45 H 2.507022 4.180126 2.736249 9.173641 3.738311 46 H 5.626102 6.923119 3.016023 9.671074 6.639720 47 H 6.631590 7.908950 3.485663 10.564318 7.732044 48 H 6.095373 6.937615 4.194951 11.349985 6.991696 11 12 13 14 15 11 C 0.000000 12 C 2.530274 0.000000 13 C 3.374547 1.552351 0.000000 14 C 4.795067 2.545873 1.562989 0.000000 15 C 5.881204 3.918209 2.559534 1.534975 0.000000 16 C 5.451802 2.972136 2.521946 1.506358 2.482344 17 C 7.227838 4.799976 4.821348 3.916116 4.669364 18 C 6.653691 4.374389 4.268888 3.673229 4.358768 19 C 10.290940 8.928714 8.918687 8.923153 9.288843 20 C 7.342542 5.341433 5.278069 4.938164 5.498979 21 C 8.323948 6.375580 6.515764 6.143971 6.784576 22 C 9.187490 7.448613 7.579827 7.341232 7.902049 23 C 9.177580 7.637380 7.614828 7.541028 7.953369 24 C 8.294970 6.798635 6.588947 6.601032 6.895803 25 C 7.333891 5.607545 5.337120 5.241225 5.585115 26 C 3.294409 2.514560 1.526100 2.540063 3.000854 27 C 3.704416 3.585115 2.536643 3.620349 3.658208 28 C 4.364835 4.719274 3.807205 4.766099 4.653809 29 C 4.674582 5.071539 4.347866 5.123346 5.102424 30 C 4.350200 4.379117 3.844469 4.426016 4.652800 31 C 3.663668 3.097014 2.557600 3.131647 3.631560 32 H 3.131093 4.458709 5.219611 6.625464 7.623601 33 H 1.080498 2.868621 3.573354 4.872941 5.901833 34 H 4.325817 2.636970 1.930046 2.505856 3.112634 35 H 4.926447 2.743433 2.166232 1.092060 2.155359 36 H 8.155063 5.762641 5.881553 4.952283 5.665630 37 H 8.574742 6.528539 6.804125 6.305417 7.056004 38 H 10.023793 8.308156 8.539997 8.271034 8.879885 39 H 8.536389 7.255339 6.931400 7.078273 7.239694 40 H 6.786187 5.123457 4.622727 4.617975 4.813386 41 H 3.989257 3.831634 2.731573 3.859765 3.803400 42 H 5.504598 6.118265 5.430688 6.174009 6.066696 43 H 4.998155 5.052717 4.689319 5.099057 5.368419 44 H 2.743642 1.090042 2.183147 2.817881 4.228011 45 H 3.304889 1.089487 2.178603 2.735167 4.180197 46 H 6.040766 4.214146 2.774401 2.166923 1.091025 47 H 6.839976 4.713203 3.510752 2.172773 1.091980 48 H 5.870436 4.245019 2.832104 2.175961 1.091350 16 17 18 19 20 16 C 0.000000 17 C 2.432570 0.000000 18 C 2.227212 1.363613 0.000000 19 C 7.736876 6.606556 5.701229 0.000000 20 C 3.596482 2.533157 1.473643 4.227703 0.000000 21 C 4.717299 3.028733 2.501574 3.717234 1.398724 22 C 5.972011 4.403161 3.772047 2.452386 2.418678 23 C 6.318852 5.197300 4.266819 1.434430 2.793276 24 C 5.538381 4.932166 3.762280 2.453540 2.418228 25 C 4.156870 3.752692 2.486333 3.719087 1.398000 26 C 3.868706 6.252931 5.759299 10.287708 6.764103 27 C 4.873697 7.241565 6.560151 10.533381 7.376837 28 C 6.126234 8.531077 7.910880 11.869962 8.755866 29 C 6.577531 8.989722 8.553612 12.910717 9.548117 30 C 5.875208 8.220725 7.962749 12.720838 9.090961 31 C 4.535752 6.862054 6.610205 11.475910 7.760811 32 H 6.746017 7.919149 7.002153 8.748724 7.059200 33 H 5.739786 7.655390 7.212933 11.217576 8.050962 34 H 2.456567 4.200856 3.182783 7.089068 3.781160 35 H 2.120343 4.262933 4.328776 9.797953 5.700379 36 H 3.491169 1.079216 2.203780 6.594955 2.930387 37 H 4.820840 2.744447 2.724289 4.582569 2.157594 38 H 6.859530 5.068928 4.645629 2.670823 3.401810 39 H 6.180426 5.869499 4.631427 2.673045 3.401214 40 H 3.776738 4.018732 2.683820 4.592840 2.146709 41 H 4.891394 7.141109 6.286923 9.778927 6.918353 42 H 7.641654 10.056067 9.629988 13.928720 10.618544 43 H 6.517663 8.777318 8.659043 13.607203 9.861499 44 H 3.391765 5.160729 5.002213 9.844932 6.109704 45 H 2.560544 3.941219 3.526310 8.089938 4.456578 46 H 2.768247 4.798666 4.209120 8.611947 5.115733 47 H 2.688659 4.471652 4.402419 9.458968 5.599703 48 H 3.437260 5.702103 5.413932 10.269338 6.546278 21 22 23 24 25 21 C 0.000000 22 C 1.383413 0.000000 23 C 2.406109 1.398044 0.000000 24 C 2.782604 2.420071 1.397111 0.000000 25 C 2.409267 2.783624 2.406700 1.384353 0.000000 26 C 8.027987 9.066912 9.023638 7.922233 6.715299 27 C 8.701180 9.608514 9.367081 8.152134 7.068805 28 C 10.082303 10.990742 10.727125 9.491905 8.431993 29 C 10.835971 11.842919 11.706027 10.527079 9.387357 30 C 10.311933 11.417271 11.442362 10.358606 9.131943 31 C 8.957378 10.085557 10.169718 9.136594 7.879167 32 H 7.820705 8.247343 7.964856 7.209309 6.725677 33 H 9.061713 10.009576 10.054643 9.152886 8.111800 34 H 5.102969 5.990713 5.834032 4.721027 3.536486 35 H 6.793752 8.062402 8.392810 7.541258 6.168885 36 H 2.928775 4.244973 5.258399 5.266976 4.271608 37 H 1.084122 2.132262 3.384139 3.866490 3.395999 38 H 2.145782 1.083788 2.153508 3.401178 3.867379 39 H 3.866474 3.401410 2.152707 1.083881 2.146256 40 H 3.389345 3.866444 3.389536 2.141855 1.082841 41 H 8.262456 9.056084 8.682943 7.414514 6.431178 42 H 11.913081 12.909091 12.743813 11.544676 10.426599 43 H 11.034366 12.191439 12.300440 11.264020 10.005379 44 H 7.064253 8.214885 8.525213 7.754663 6.527039 45 H 5.388579 6.482782 6.779334 6.065520 4.882551 46 H 6.468561 7.458204 7.339584 6.185669 4.954291 47 H 6.794225 7.952363 8.108494 7.145642 5.832287 48 H 7.845765 8.951190 8.955672 7.848352 6.564915 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.403289 1.384088 0.000000 29 C 2.821885 2.426513 1.383429 0.000000 30 C 2.441431 2.784493 2.378933 1.388845 0.000000 31 C 1.392519 2.374857 2.715060 2.388741 1.382030 32 H 5.645742 5.645897 6.473673 7.230378 7.230631 33 H 3.120421 3.613564 4.013312 4.017693 3.568488 34 H 3.203566 3.620403 5.003845 5.883986 5.640114 35 H 2.767681 4.039154 4.993989 5.053286 4.105839 36 H 7.307972 8.317384 9.601726 10.030635 9.218073 37 H 8.326551 9.140183 10.506744 11.145992 10.497735 38 H 10.042721 10.630084 12.013690 12.835337 12.363058 39 H 8.147192 8.193183 9.480720 10.608933 10.581770 40 H 5.899962 6.136637 7.478677 8.484752 8.322087 41 H 2.144688 1.081260 2.144924 3.400390 3.865647 42 H 3.904765 3.400016 2.142487 1.083179 2.163932 43 H 3.406571 3.867254 3.377359 2.164269 1.083403 44 H 2.730920 3.980578 4.910873 4.959781 4.022179 45 H 3.461186 4.493034 5.710996 6.125228 5.415590 46 H 3.315727 3.637970 4.723751 5.438387 5.229119 47 H 4.012633 4.720199 5.636689 5.971148 5.429395 48 H 2.675541 3.189949 3.929922 4.250121 3.873649 31 32 33 34 35 31 C 0.000000 32 H 6.486177 0.000000 33 H 3.084476 4.161240 0.000000 34 H 4.438003 4.939679 4.909103 0.000000 35 H 2.840115 7.125785 4.804712 3.502226 0.000000 36 H 7.862082 8.725637 8.590048 5.239605 5.208116 37 H 9.121657 8.288464 9.248636 5.631170 6.801709 38 H 11.016321 8.999271 10.850539 7.012917 8.929297 39 H 9.435242 7.253586 9.417257 5.006523 8.081488 40 H 7.127223 6.371420 7.522673 2.753839 5.629612 41 H 3.362805 5.306852 4.169423 3.182918 4.518807 42 H 3.383892 8.012688 4.782119 6.936554 6.060560 43 H 2.131773 8.013793 4.083521 6.557689 4.575923 44 H 2.783222 5.160649 2.713528 3.626227 2.570843 45 H 4.091317 4.585753 3.800617 2.536365 3.025705 46 H 4.251152 7.383399 6.212582 2.689176 3.059920 47 H 4.450266 8.576554 6.833786 3.918590 2.519132 48 H 3.089910 7.887000 5.726726 3.786747 2.475967 36 37 38 39 40 36 H 0.000000 37 H 2.318952 0.000000 38 H 4.709634 2.458132 0.000000 39 H 6.278557 4.950322 4.294966 0.000000 40 H 4.739206 4.290331 4.950208 2.472861 0.000000 41 H 8.216954 8.812976 10.100289 7.352814 5.452160 42 H 11.093080 12.228625 13.906533 11.585534 9.503997 43 H 9.725998 11.135983 13.104941 11.540297 9.238581 44 H 6.058731 7.075697 9.020305 8.268899 6.088121 45 H 4.851252 5.491315 7.300303 6.636836 4.573930 46 H 5.805911 6.898016 8.482850 6.413291 4.074346 47 H 5.358333 6.974726 8.881569 7.565581 5.173477 48 H 6.695272 8.117976 9.939005 8.117414 5.729134 41 42 43 44 45 41 H 0.000000 42 H 4.281944 0.000000 43 H 4.948498 2.527144 0.000000 44 H 4.472676 5.958782 4.493024 0.000000 45 H 4.577688 7.182666 6.057438 1.770881 0.000000 46 H 3.469779 6.393635 6.067356 4.758422 4.404117 47 H 4.879317 6.886460 6.014934 4.918275 4.826912 48 H 3.544456 5.146677 4.573752 4.419154 4.742797 46 47 48 46 H 0.000000 47 H 1.774136 0.000000 48 H 1.771618 1.768807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307924 0.0727708 0.0655841 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9223763301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-74511.chk" B after Tr= 0.022310 -0.009439 0.012103 Rot= 1.000000 0.000367 0.000251 -0.000404 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1362 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2440 2191. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76879279 A.U. after 11 cycles NFock= 11 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 0.000471841 -0.000230621 -0.000282469 2 9 -0.000132415 -0.000350135 -0.000078005 3 9 0.000453805 -0.000169710 -0.000258161 4 8 0.001424817 0.001348967 -0.001813081 5 7 0.001603502 0.000318509 0.000582339 6 7 -0.000239647 -0.000705918 0.000763906 7 7 0.000474906 0.000801768 -0.000355527 8 7 -0.000597414 -0.000609318 0.000763721 9 7 -0.000080623 -0.000096413 0.000069184 10 6 -0.001437928 -0.000067752 -0.000926786 11 6 -0.000102386 -0.000245128 0.000328923 12 6 -0.000278029 -0.000088867 -0.000311366 13 6 -0.000106822 0.000174167 0.000135188 14 6 0.000372120 -0.000001608 -0.000319904 15 6 -0.000202399 -0.000005962 -0.000044279 16 6 -0.001397886 0.000689065 0.000055932 17 6 0.000283335 0.000011839 -0.000108724 18 6 0.000074258 -0.000144625 0.000465921 19 6 0.000250809 0.000146082 -0.000078591 20 6 0.000143872 -0.000071065 0.000006116 21 6 -0.000075802 0.000057077 -0.000168100 22 6 0.000226523 -0.000120990 0.000048819 23 6 -0.000301647 0.000022485 -0.000006526 24 6 0.000186338 -0.000121004 0.000153073 25 6 -0.000283353 0.000157995 0.000039550 26 6 -0.000029036 -0.000232351 0.000180393 27 6 -0.000089668 -0.000135119 0.000070026 28 6 -0.000679457 0.000255617 0.000502940 29 6 0.000268442 -0.000089619 -0.000180875 30 6 -0.000073585 0.000000390 0.000079092 31 6 -0.000145336 -0.000051846 0.000091057 32 1 -0.000121776 -0.000036071 -0.000045487 33 1 0.000180146 0.000125228 0.000030161 34 1 -0.000298439 -0.000731051 0.000794719 35 1 -0.000113307 0.000126587 -0.000116894 36 1 -0.000010780 0.000030016 -0.000060891 37 1 0.000013339 -0.000020493 -0.000012049 38 1 0.000006924 -0.000000155 -0.000044954 39 1 -0.000053984 0.000022496 0.000021594 40 1 0.000063146 -0.000065969 0.000015837 41 1 0.000069684 -0.000027133 0.000044555 42 1 -0.000062683 0.000022819 0.000030931 43 1 0.000019327 0.000002488 -0.000029848 44 1 0.000264724 0.000176759 0.000024056 45 1 0.000132045 -0.000021014 -0.000103424 46 1 -0.000009745 -0.000000053 -0.000004245 47 1 -0.000045893 -0.000067502 -0.000003868 48 1 -0.000013865 0.000017136 0.000056024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813081 RMS 0.000407481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572549 RMS 0.000339208 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= -5.65D-05 DEPred=-1.26D-04 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00214 0.00265 0.00303 0.00497 0.00694 Eigenvalues --- 0.01065 0.01114 0.01249 0.01306 0.01481 Eigenvalues --- 0.01626 0.01642 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 --- 0.02274 0.02287 0.02298 0.02303 0.02384 Eigenvalues --- 0.02479 0.02539 0.02574 0.04164 0.04366 Eigenvalues --- 0.04662 0.05108 0.05380 0.05555 0.05606 Eigenvalues --- 0.05816 0.06532 0.07270 0.09551 0.12749 Eigenvalues --- 0.15424 0.15996 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16430 Eigenvalues --- 0.17230 0.17670 0.18695 0.21985 0.22109 Eigenvalues --- 0.22374 0.22864 0.23420 0.23524 0.23658 Eigenvalues --- 0.23809 0.24446 0.24514 0.24726 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26161 0.27429 0.28965 0.29145 Eigenvalues --- 0.30579 0.31114 0.32778 0.33803 0.34543 Eigenvalues --- 0.34656 0.34686 0.34714 0.34816 0.34904 Eigenvalues --- 0.35344 0.35472 0.35533 0.35541 0.35578 Eigenvalues --- 0.35622 0.35648 0.35841 0.35908 0.36025 Eigenvalues --- 0.36149 0.38360 0.40306 0.42159 0.42785 Eigenvalues --- 0.43316 0.43529 0.44564 0.46063 0.46144 Eigenvalues --- 0.46941 0.47086 0.47181 0.47221 0.47424 Eigenvalues --- 0.48243 0.48419 0.48600 0.49995 0.51786 Eigenvalues --- 0.52363 0.53220 0.54129 0.56073 0.59429 Eigenvalues --- 0.62604 0.64930 1.29907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.06695285D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89945 0.10055 Iteration 1 RMS(Cart)= 0.04747314 RMS(Int)= 0.00037532 Iteration 2 RMS(Cart)= 0.00070736 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28383 -0.00050 0.00008 -0.00158 -0.00149 3.28234 R2 3.24886 0.00011 0.00012 -0.00073 -0.00061 3.24825 R3 2.56677 -0.00003 0.00013 -0.00098 -0.00086 2.56592 R4 2.53813 0.00055 -0.00034 0.00311 0.00277 2.54090 R5 2.65368 0.00036 -0.00031 0.00277 0.00246 2.65615 R6 1.84155 0.00106 -0.00015 0.00236 0.00221 1.84376 R7 2.55610 -0.00065 -0.00016 0.00045 0.00028 2.55638 R8 2.54253 0.00011 0.00033 -0.00226 -0.00193 2.54059 R9 2.73327 0.00040 -0.00037 0.00335 0.00298 2.73625 R10 2.48908 0.00000 -0.00003 0.00021 0.00018 2.48926 R11 2.56725 -0.00001 -0.00004 0.00026 0.00022 2.56747 R12 2.48927 -0.00041 -0.00043 0.00274 0.00231 2.49158 R13 2.45502 0.00069 -0.00006 0.00114 0.00107 2.45610 R14 2.61072 0.00013 -0.00007 0.00068 0.00061 2.61133 R15 2.18638 0.00003 -0.00006 0.00043 0.00037 2.18675 R16 2.04256 -0.00013 -0.00006 0.00024 0.00017 2.04273 R17 2.04184 -0.00008 0.00003 -0.00036 -0.00033 2.04152 R18 2.93352 0.00018 0.00003 0.00022 0.00025 2.93377 R19 2.05988 -0.00010 0.00011 -0.00097 -0.00086 2.05902 R20 2.05883 -0.00011 0.00005 -0.00060 -0.00054 2.05829 R21 2.95362 0.00111 0.00018 0.00137 0.00155 2.95517 R22 2.88391 -0.00070 -0.00014 -0.00049 -0.00063 2.88328 R23 2.90068 0.00004 -0.00000 0.00012 0.00012 2.90080 R24 2.84660 0.00103 0.00004 0.00180 0.00183 2.84844 R25 2.06369 0.00019 0.00009 -0.00030 -0.00021 2.06348 R26 2.06174 -0.00001 -0.00003 0.00020 0.00017 2.06191 R27 2.06354 0.00007 0.00006 -0.00029 -0.00023 2.06331 R28 2.06235 -0.00005 -0.00001 -0.00004 -0.00005 2.06231 R29 2.57685 -0.00030 -0.00001 -0.00033 -0.00034 2.57651 R30 2.03942 -0.00005 -0.00003 0.00015 0.00012 2.03954 R31 2.78478 0.00013 0.00001 0.00019 0.00019 2.78497 R32 2.71068 0.00009 0.00011 -0.00065 -0.00055 2.71013 R33 2.64320 -0.00008 -0.00013 0.00081 0.00068 2.64389 R34 2.64184 -0.00011 -0.00015 0.00092 0.00078 2.64261 R35 2.61427 0.00015 0.00002 0.00005 0.00007 2.61434 R36 2.04869 -0.00002 0.00004 -0.00036 -0.00031 2.04838 R37 2.64192 -0.00018 -0.00011 0.00058 0.00047 2.64239 R38 2.04806 -0.00005 0.00001 -0.00016 -0.00015 2.04792 R39 2.64016 -0.00011 -0.00009 0.00052 0.00042 2.64058 R40 2.61605 0.00017 0.00003 0.00000 0.00003 2.61608 R41 2.04824 -0.00006 -0.00000 -0.00010 -0.00010 2.04814 R42 2.04627 -0.00001 0.00001 -0.00007 -0.00007 2.04621 R43 2.63156 -0.00025 -0.00007 0.00016 0.00009 2.63165 R44 2.63148 -0.00009 -0.00001 -0.00006 -0.00007 2.63141 R45 2.61555 -0.00016 0.00003 -0.00041 -0.00038 2.61517 R46 2.04329 0.00008 0.00002 -0.00002 0.00000 2.04329 R47 2.61430 -0.00006 0.00002 -0.00024 -0.00021 2.61409 R48 2.62454 0.00014 0.00003 0.00001 0.00004 2.62457 R49 2.04691 -0.00003 -0.00001 0.00001 0.00000 2.04691 R50 2.61166 0.00002 -0.00003 0.00023 0.00021 2.61186 R51 2.04733 -0.00000 0.00001 -0.00010 -0.00009 2.04724 A1 1.56108 0.00039 -0.00006 0.00134 0.00128 1.56236 A2 1.86874 0.00002 0.00053 -0.00381 -0.00328 1.86547 A3 1.90791 0.00057 0.00015 0.00030 0.00046 1.90836 A4 2.10616 -0.00017 -0.00042 0.00268 0.00227 2.10842 A5 2.26835 -0.00040 0.00026 -0.00285 -0.00259 2.26576 A6 1.79296 -0.00105 -0.00048 0.00065 0.00018 1.79313 A7 1.79011 -0.00091 -0.00031 -0.00017 -0.00047 1.78964 A8 1.96060 0.00059 0.00017 0.00048 0.00065 1.96125 A9 2.00479 0.00118 0.00055 -0.00073 -0.00018 2.00461 A10 2.12604 -0.00063 -0.00027 0.00017 -0.00009 2.12594 A11 2.15234 -0.00055 -0.00028 0.00055 0.00027 2.15261 A12 1.92900 0.00020 0.00008 -0.00005 0.00003 1.92903 A13 2.14476 0.00011 0.00009 -0.00010 -0.00001 2.14475 A14 2.20940 -0.00031 -0.00017 0.00013 -0.00004 2.20936 A15 1.96562 0.00064 0.00018 0.00048 0.00066 1.96629 A16 1.90445 -0.00035 0.00026 -0.00250 -0.00225 1.90220 A17 1.85387 -0.00027 -0.00041 0.00104 0.00063 1.85451 A18 1.92322 0.00011 -0.00010 0.00251 0.00241 1.92563 A19 1.91755 -0.00029 -0.00011 -0.00084 -0.00094 1.91660 A20 1.89688 0.00014 0.00017 -0.00083 -0.00065 1.89622 A21 1.91940 -0.00044 0.00018 -0.00133 -0.00115 1.91825 A22 1.91926 0.00128 0.00045 0.00409 0.00454 1.92380 A23 1.86931 -0.00058 -0.00049 -0.00048 -0.00097 1.86834 A24 1.91308 -0.00020 0.00021 -0.00103 -0.00082 1.91226 A25 1.91173 0.00087 -0.00001 0.00140 0.00139 1.91311 A26 1.93068 -0.00094 -0.00035 -0.00264 -0.00299 1.92769 A27 1.94460 -0.00032 -0.00005 0.00168 0.00162 1.94621 A28 1.92838 0.00157 0.00060 0.00480 0.00539 1.93377 A29 1.88561 -0.00052 -0.00028 -0.00239 -0.00266 1.88295 A30 1.90955 -0.00058 -0.00005 0.00104 0.00097 1.91053 A31 1.90409 0.00030 -0.00003 -0.00229 -0.00232 1.90178 A32 1.89054 -0.00047 -0.00019 -0.00313 -0.00332 1.88722 A33 1.92098 0.00001 -0.00020 0.00151 0.00131 1.92229 A34 1.92807 0.00005 0.00021 -0.00135 -0.00113 1.92693 A35 1.93314 -0.00006 -0.00006 0.00017 0.00011 1.93326 A36 1.89756 -0.00002 0.00009 -0.00068 -0.00060 1.89696 A37 1.89440 0.00002 -0.00012 0.00090 0.00078 1.89519 A38 1.88879 -0.00000 0.00007 -0.00057 -0.00049 1.88829 A39 1.98350 -0.00067 -0.00006 -0.00116 -0.00123 1.98227 A40 2.13586 -0.00044 -0.00026 0.00066 0.00039 2.13625 A41 2.16364 0.00111 0.00031 0.00037 0.00068 2.16432 A42 1.92799 0.00011 0.00007 -0.00039 -0.00032 1.92767 A43 2.11208 -0.00010 0.00009 -0.00091 -0.00082 2.11126 A44 2.24287 -0.00001 -0.00016 0.00130 0.00114 2.24400 A45 1.99153 -0.00042 -0.00012 -0.00026 -0.00038 1.99115 A46 2.08519 0.00029 0.00004 0.00049 0.00053 2.08572 A47 2.20637 0.00013 0.00008 -0.00022 -0.00014 2.20623 A48 2.11372 -0.00009 0.00010 -0.00096 -0.00086 2.11286 A49 2.09318 0.00018 0.00003 0.00025 0.00028 2.09346 A50 2.07628 -0.00008 -0.00013 0.00071 0.00059 2.07686 A51 2.10779 0.00004 0.00007 -0.00041 -0.00034 2.10746 A52 2.09709 -0.00002 -0.00014 0.00098 0.00084 2.09793 A53 2.07815 -0.00002 0.00007 -0.00055 -0.00048 2.07767 A54 2.09050 0.00002 0.00014 -0.00099 -0.00085 2.08965 A55 2.10081 -0.00001 0.00014 -0.00101 -0.00087 2.09994 A56 2.09184 -0.00001 -0.00028 0.00200 0.00173 2.09357 A57 2.09344 0.00005 0.00011 -0.00070 -0.00059 2.09285 A58 2.09621 -0.00004 0.00018 -0.00138 -0.00120 2.09501 A59 2.09353 -0.00001 -0.00029 0.00208 0.00179 2.09532 A60 2.09134 0.00000 0.00021 -0.00157 -0.00136 2.08998 A61 2.09178 0.00000 -0.00028 0.00202 0.00175 2.09353 A62 2.10006 -0.00000 0.00006 -0.00046 -0.00039 2.09967 A63 2.10687 0.00004 -0.00001 0.00018 0.00018 2.10704 A64 2.08208 0.00007 -0.00017 0.00151 0.00134 2.08342 A65 2.09422 -0.00011 0.00018 -0.00170 -0.00152 2.09269 A66 2.10561 -0.00023 -0.00020 0.00097 0.00075 2.10637 A67 2.13512 0.00002 0.00007 -0.00042 -0.00035 2.13477 A68 2.04229 0.00021 0.00013 -0.00043 -0.00031 2.04198 A69 2.09243 -0.00011 -0.00001 -0.00033 -0.00034 2.09209 A70 2.08889 0.00005 -0.00014 0.00122 0.00107 2.08996 A71 2.10186 0.00006 0.00015 -0.00088 -0.00073 2.10113 A72 2.07054 -0.00012 0.00013 -0.00124 -0.00111 2.06943 A73 2.07438 -0.00000 -0.00002 0.00011 0.00010 2.07448 A74 2.13826 0.00012 -0.00011 0.00112 0.00101 2.13927 A75 2.06318 -0.00007 0.00010 -0.00084 -0.00074 2.06243 A76 2.09617 0.00010 -0.00019 0.00176 0.00156 2.09773 A77 2.12384 -0.00003 0.00010 -0.00091 -0.00082 2.12302 A78 2.07875 -0.00004 -0.00001 0.00004 0.00003 2.07878 A79 2.12410 -0.00002 0.00012 -0.00100 -0.00088 2.12321 A80 2.08034 0.00006 -0.00011 0.00096 0.00085 2.08119 A81 2.07889 -0.00004 0.00009 -0.00077 -0.00068 2.07820 A82 2.05283 0.00015 0.00001 0.00034 0.00034 2.05318 A83 2.15146 -0.00011 -0.00010 0.00045 0.00035 2.15181 A84 3.14235 -0.00018 -0.00028 -0.00508 -0.00536 3.13700 A85 3.14042 0.00020 0.00042 0.00462 0.00503 3.14546 D1 -0.00288 0.00011 0.00017 0.00414 0.00430 0.00142 D2 3.11883 -0.00009 -0.00042 -0.00274 -0.00316 3.11567 D3 0.00839 -0.00007 -0.00010 -0.00281 -0.00291 0.00548 D4 -3.11141 -0.00003 0.00012 -0.00279 -0.00267 -3.11408 D5 1.20436 0.00015 -0.00315 0.03307 0.02992 1.23428 D6 -0.90394 -0.00013 -0.00381 0.03259 0.02877 -0.87517 D7 -3.00274 0.00062 -0.00335 0.03373 0.03038 -2.97235 D8 0.00352 -0.00004 0.00001 -0.00153 -0.00152 0.00200 D9 3.10691 0.00003 -0.00005 0.00187 0.00182 3.10873 D10 -0.00439 -0.00000 -0.00011 0.00123 0.00111 -0.00328 D11 -3.13892 0.00006 -0.00028 0.00398 0.00370 -3.13522 D12 -3.10310 -0.00009 -0.00001 -0.00277 -0.00278 -3.10588 D13 0.04556 -0.00002 -0.00018 -0.00001 -0.00019 0.04536 D14 -1.58601 0.00018 -0.00031 0.00602 0.00571 -1.58031 D15 2.55570 -0.00015 -0.00049 0.00427 0.00379 2.55948 D16 0.51376 0.00001 -0.00060 0.00594 0.00534 0.51910 D17 1.50852 0.00028 -0.00040 0.01033 0.00993 1.51845 D18 -0.63295 -0.00004 -0.00058 0.00859 0.00801 -0.62494 D19 -2.67489 0.00012 -0.00069 0.01025 0.00956 -2.66533 D20 -0.00165 0.00007 0.00008 0.00141 0.00150 -0.00015 D21 3.13346 0.00001 0.00000 0.00032 0.00032 3.13378 D22 -0.00088 -0.00007 -0.00015 -0.00071 -0.00086 -0.00174 D23 -3.13588 -0.00001 -0.00006 0.00040 0.00034 -3.13554 D24 0.00313 0.00004 0.00015 -0.00033 -0.00018 0.00295 D25 3.13733 -0.00003 0.00033 -0.00321 -0.00289 3.13445 D26 -0.00346 -0.00012 -0.00019 -0.00426 -0.00444 -0.00790 D27 -3.12481 0.00011 0.00042 0.00274 0.00316 -3.12165 D28 0.01028 0.00006 0.00011 0.00204 0.00214 0.01243 D29 3.13833 0.00006 -0.00004 0.00287 0.00284 3.14117 D30 0.91277 -0.00067 -0.00410 0.00679 0.00268 0.91545 D31 3.02478 0.00051 -0.00330 0.01035 0.00705 3.03183 D32 -1.13713 -0.00023 -0.00360 0.00732 0.00372 -1.13341 D33 3.04367 -0.00060 -0.00372 0.00572 0.00200 3.04567 D34 -1.12750 0.00058 -0.00292 0.00928 0.00636 -1.12114 D35 0.99377 -0.00016 -0.00322 0.00625 0.00303 0.99681 D36 -1.14995 -0.00055 -0.00364 0.00574 0.00210 -1.14785 D37 0.96206 0.00063 -0.00284 0.00930 0.00647 0.96853 D38 3.08333 -0.00011 -0.00314 0.00628 0.00314 3.08647 D39 -1.04732 0.00027 0.00152 0.02855 0.03007 -1.01725 D40 1.07929 0.00041 0.00183 0.03436 0.03619 1.11548 D41 -3.13863 0.00043 0.00177 0.03188 0.03365 -3.10498 D42 3.12376 0.00014 0.00088 0.02826 0.02914 -3.13029 D43 -1.03282 0.00027 0.00119 0.03408 0.03527 -0.99755 D44 1.03245 0.00029 0.00112 0.03160 0.03272 1.06517 D45 1.01392 -0.00022 0.00098 0.02888 0.02985 1.04377 D46 3.14053 -0.00008 0.00128 0.03469 0.03598 -3.10668 D47 -1.07739 -0.00006 0.00122 0.03221 0.03343 -1.04396 D48 -0.00799 0.00013 -0.00161 -0.02484 -0.02645 -0.03444 D49 -3.12971 -0.00002 -0.00148 -0.03211 -0.03359 3.11989 D50 2.07306 -0.00025 -0.00169 -0.02594 -0.02763 2.04542 D51 -1.04866 -0.00040 -0.00156 -0.03321 -0.03477 -1.08343 D52 -2.09948 -0.00054 -0.00166 -0.02800 -0.02966 -2.12914 D53 1.06199 -0.00069 -0.00152 -0.03527 -0.03679 1.02520 D54 0.99632 0.00066 -0.00022 0.00692 0.00670 1.00302 D55 3.09197 0.00067 -0.00010 0.00618 0.00608 3.09805 D56 -1.09865 0.00067 0.00009 0.00470 0.00479 -1.09385 D57 -1.14115 -0.00071 -0.00090 -0.00100 -0.00190 -1.14305 D58 0.95449 -0.00070 -0.00078 -0.00174 -0.00252 0.95197 D59 3.04706 -0.00071 -0.00059 -0.00322 -0.00380 3.04326 D60 3.07666 0.00002 -0.00062 0.00352 0.00291 3.07957 D61 -1.11088 0.00003 -0.00050 0.00279 0.00228 -1.10859 D62 0.98169 0.00002 -0.00030 0.00131 0.00100 0.98269 D63 2.39296 -0.00002 -0.00161 0.00829 0.00668 2.39964 D64 -0.77059 -0.00027 -0.00226 0.00068 -0.00159 -0.77218 D65 -1.74310 0.00023 -0.00132 0.01429 0.01298 -1.73011 D66 1.37654 -0.00002 -0.00197 0.00668 0.00472 1.38125 D67 0.33070 -0.00002 -0.00149 0.01030 0.00881 0.33951 D68 -2.83285 -0.00027 -0.00214 0.00269 0.00055 -2.83230 D69 -0.01223 0.00003 0.00002 0.00111 0.00113 -0.01110 D70 -3.13917 0.00003 0.00017 0.00020 0.00038 -3.13879 D71 3.10549 -0.00001 -0.00021 0.00106 0.00084 3.10634 D72 -0.02145 -0.00001 -0.00006 0.00015 0.00009 -0.02136 D73 2.84301 -0.00000 -0.00001 -0.00013 -0.00014 2.84287 D74 -0.30188 -0.00000 -0.00010 0.00055 0.00045 -0.30143 D75 -0.31394 -0.00001 -0.00018 0.00082 0.00064 -0.31330 D76 2.82436 -0.00001 -0.00027 0.00150 0.00123 2.82559 D77 3.12629 0.00001 -0.00013 0.00134 0.00121 3.12750 D78 -0.03418 0.00001 -0.00031 0.00258 0.00227 -0.03192 D79 -0.01205 0.00001 -0.00004 0.00067 0.00063 -0.01141 D80 3.11067 0.00001 -0.00022 0.00191 0.00168 3.11235 D81 -3.12950 -0.00001 0.00015 -0.00145 -0.00130 -3.13079 D82 0.00545 -0.00002 0.00023 -0.00222 -0.00199 0.00346 D83 0.00888 -0.00001 0.00006 -0.00079 -0.00072 0.00815 D84 -3.13936 -0.00002 0.00014 -0.00156 -0.00142 -3.14078 D85 0.00669 -0.00000 -0.00002 0.00011 0.00008 0.00677 D86 3.13907 -0.00001 -0.00008 0.00031 0.00024 3.13930 D87 -3.11623 0.00000 0.00016 -0.00113 -0.00097 -3.11720 D88 0.01615 -0.00000 0.00011 -0.00093 -0.00082 0.01533 D89 3.14075 -0.00002 0.00007 -0.00101 -0.00095 3.13981 D90 0.00197 -0.00001 0.00007 -0.00079 -0.00072 0.00125 D91 0.00832 -0.00001 0.00012 -0.00120 -0.00108 0.00724 D92 -3.13046 -0.00000 0.00012 -0.00098 -0.00086 -3.13132 D93 3.13931 0.00002 -0.00005 0.00090 0.00086 3.14017 D94 0.00059 0.00001 -0.00014 0.00138 0.00125 0.00184 D95 -0.00509 0.00001 -0.00005 0.00068 0.00063 -0.00446 D96 3.13937 0.00000 -0.00014 0.00116 0.00103 3.14040 D97 -0.00041 -0.00000 -0.00002 0.00011 0.00010 -0.00031 D98 -3.13531 0.00001 -0.00010 0.00088 0.00078 -3.13452 D99 3.13830 0.00001 0.00007 -0.00037 -0.00030 3.13801 D100 0.00340 0.00001 -0.00001 0.00040 0.00039 0.00379 D101 -3.12446 -0.00001 0.00012 -0.00231 -0.00220 -3.12666 D102 0.01401 -0.00008 -0.00025 -0.00170 -0.00195 0.01205 D103 -0.00172 0.00012 -0.00001 0.00458 0.00457 0.00285 D104 3.13675 0.00006 -0.00037 0.00519 0.00481 3.14156 D105 -0.01356 -0.00016 -0.00023 -0.00163 -0.00186 -0.01542 D106 3.12294 0.00004 -0.00012 0.00320 0.00308 3.12601 D107 -3.13596 -0.00030 -0.00010 -0.00866 -0.00876 3.13847 D108 0.00053 -0.00010 0.00001 -0.00383 -0.00382 -0.00328 D109 -3.14061 -0.00005 0.00007 -0.00216 -0.00209 3.14049 D110 0.00175 -0.00007 0.00000 -0.00232 -0.00232 -0.00058 D111 0.00413 0.00002 0.00044 -0.00277 -0.00234 0.00180 D112 -3.13670 0.00000 0.00037 -0.00294 -0.00257 -3.13927 D113 -3.14130 -0.00005 -0.00007 -0.00116 -0.00123 3.14066 D114 -0.00082 0.00001 -0.00010 0.00099 0.00089 0.00007 D115 -0.00047 -0.00003 -0.00000 -0.00099 -0.00099 -0.00147 D116 3.14001 0.00003 -0.00003 0.00115 0.00112 3.14113 D117 -0.00073 0.00006 0.00001 0.00183 0.00184 0.00110 D118 3.14156 0.00010 0.00004 0.00277 0.00282 -3.13881 D119 -3.14119 -0.00000 0.00004 -0.00035 -0.00031 -3.14151 D120 0.00109 0.00004 0.00008 0.00059 0.00067 0.00176 D121 3.13727 0.00021 0.00010 0.00538 0.00548 -3.14044 D122 0.00070 0.00001 -0.00001 0.00062 0.00061 0.00131 D123 -0.00500 0.00017 0.00006 0.00446 0.00452 -0.00048 D124 -3.14157 -0.00003 -0.00005 -0.00030 -0.00035 3.14127 Item Value Threshold Converged? Maximum Force 0.001573 0.000002 NO RMS Force 0.000339 0.000001 NO Maximum Displacement 0.220031 0.000006 NO RMS Displacement 0.047378 0.000004 NO Predicted change in Energy=-1.054558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980528 7.887704 6.632588 2 9 0 -2.031053 10.778911 2.856891 3 9 0 2.322843 9.507571 -0.103647 4 8 0 1.098650 8.383417 4.398507 5 7 0 1.162552 11.137154 5.102064 6 7 0 2.174053 10.838086 5.949076 7 7 0 2.765521 12.534841 4.586430 8 7 0 -0.484737 7.377054 6.483255 9 7 0 3.742780 4.331633 12.055963 10 6 0 3.107999 11.699699 5.601893 11 6 0 1.538207 12.148015 4.299243 12 6 0 -0.070598 10.378531 5.122569 13 6 0 -0.043003 9.165893 4.153575 14 6 0 -1.337135 8.309981 4.348838 15 6 0 -1.348461 7.087103 3.421057 16 6 0 -1.467473 7.855758 5.780178 17 6 0 -2.202783 7.212743 8.008871 18 6 0 -0.877808 7.012880 7.756987 19 6 0 2.967361 4.789216 11.329052 20 6 0 0.114562 6.449372 8.689501 21 6 0 -0.134952 6.398860 10.065230 22 6 0 0.794181 5.853371 10.933040 23 6 0 2.000453 5.353550 10.432739 24 6 0 2.265194 5.407057 9.061756 25 6 0 1.326909 5.951533 8.201727 26 6 0 0.055474 9.662562 2.714273 27 6 0 1.162086 9.349984 1.928737 28 6 0 1.242192 9.824187 0.631102 29 6 0 0.255509 10.609955 0.063135 30 6 0 -0.854966 10.927349 0.834531 31 6 0 -0.931850 10.451741 2.129981 32 1 0 4.066320 11.733035 6.100891 33 1 0 0.892150 12.565992 3.540950 34 1 0 0.960415 7.941561 5.257340 35 1 0 -2.195890 8.942002 4.113384 36 1 0 -2.759150 6.985228 8.905271 37 1 0 -1.056447 6.803796 10.467516 38 1 0 0.594594 5.819734 11.997681 39 1 0 3.201204 5.020161 8.675903 40 1 0 1.526667 5.988283 7.138141 41 1 0 1.955386 8.739825 2.338012 42 1 0 0.358098 10.960679 -0.956545 43 1 0 -1.662007 11.536527 0.445629 44 1 0 -0.899004 11.041772 4.875481 45 1 0 -0.197122 10.029951 6.146698 46 1 0 -0.463387 6.473769 3.597110 47 1 0 -2.237099 6.479368 3.603092 48 1 0 -1.355266 7.395614 2.374269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849379 0.000000 3 F 8.725055 5.416410 0.000000 4 O 4.677237 4.232022 4.799141 0.000000 5 N 5.483296 3.920237 5.576849 2.842911 0.000000 6 N 5.978432 5.219965 6.199021 3.096151 1.352777 7 N 7.668098 5.392747 5.599746 4.477510 2.188360 8 N 2.551870 5.207135 7.470535 2.804649 4.331236 9 N 9.341387 12.630419 13.291451 9.057870 10.066251 10 C 7.256983 5.898538 6.162392 4.059969 2.085917 11 C 6.634283 4.085883 5.193558 3.791472 1.344425 12 C 4.117289 3.022745 5.813816 2.423197 1.447960 13 C 4.050719 2.869767 4.882408 1.405572 2.497771 14 C 2.845096 2.966993 5.886789 2.437398 3.848206 15 C 3.690330 3.796533 5.635661 2.936697 5.053106 16 C 1.736940 4.172296 7.191271 2.961828 4.259628 17 C 1.718899 6.268170 9.568724 5.030375 5.930936 18 C 2.539886 6.286805 8.846311 4.130878 5.312374 19 C 8.187477 11.516862 12.384865 8.027629 9.073535 20 C 3.984881 7.574162 9.568100 4.808492 5.995272 21 C 4.700744 8.645242 10.913794 6.129600 6.983406 22 C 6.072958 9.872542 11.725973 7.013840 7.877458 23 C 6.758199 10.152885 11.330281 6.812144 7.910010 24 C 6.290633 9.263634 10.041023 5.653799 7.051878 25 C 4.976441 7.946494 9.089364 4.520028 6.043641 26 C 5.265037 2.370690 3.620174 2.358192 3.016884 27 C 6.436282 3.619315 2.345799 2.652930 3.641975 28 C 7.589411 4.071826 1.344585 4.036057 4.660442 29 C 7.812829 3.614137 2.348816 4.946090 5.146987 30 C 6.882945 2.344175 3.604777 4.794802 4.725065 31 C 5.571789 1.357824 4.058765 3.680638 3.699944 32 H 8.045330 6.972220 6.818262 4.788017 3.128034 33 H 6.814854 3.493811 4.968290 4.274573 2.133488 34 H 4.174355 4.770912 5.748807 0.975674 3.205743 35 H 2.841406 2.231632 6.206623 3.353701 4.132229 36 H 2.455312 7.176703 10.646571 6.094955 6.861678 37 H 4.425338 8.641355 11.422762 6.631178 7.245000 38 H 6.770688 10.725741 12.768286 8.035795 8.726229 39 H 7.114194 9.715998 9.898932 5.833382 7.371976 40 H 4.917133 7.344154 8.090907 3.664077 5.548789 41 H 6.597935 4.507639 2.585761 2.259792 3.743761 42 H 8.842202 4.503706 2.588277 5.988929 6.114329 43 H 7.302799 2.554283 4.505263 5.760952 5.460771 44 H 4.167530 2.329236 6.125830 3.359312 2.076163 45 H 3.545794 3.840192 6.759432 2.728786 2.041047 46 H 4.189194 4.641094 5.537385 2.594022 5.162918 47 H 3.422564 4.368678 6.610824 3.922411 5.958147 48 H 4.584421 3.483721 4.912119 3.330916 5.270616 6 7 8 9 10 6 N 0.000000 7 N 2.255132 0.000000 8 N 4.396959 6.384739 0.000000 9 N 9.060292 11.137396 7.628994 0.000000 10 C 1.317258 1.358646 5.689447 9.815618 0.000000 11 C 2.200492 1.318488 5.623547 11.230435 2.088572 12 C 2.435726 3.602872 3.321422 9.958854 3.475445 13 C 3.306870 4.407378 2.970267 10.007495 4.294952 14 C 4.613081 5.893868 2.480458 10.051496 5.728835 15 C 5.733137 6.925373 3.194863 10.395910 6.774372 16 C 4.709938 6.421611 1.299710 8.885475 5.978512 17 C 6.045044 8.044991 2.303516 7.747868 7.357358 18 C 5.216761 7.336098 1.381854 6.857121 6.519000 19 C 8.134021 10.271242 6.488114 1.157176 8.976353 20 C 5.568863 7.803571 2.467240 5.383479 6.786746 21 C 6.479271 8.722400 3.729579 4.824235 7.650948 22 C 7.182710 9.423783 4.874199 3.502982 8.243448 23 C 7.086148 9.291695 5.086173 2.591307 8.052164 24 C 6.260443 8.431143 4.253430 3.507859 7.230374 25 C 5.447062 7.647217 2.875294 4.828627 6.555367 26 C 4.041557 4.370276 4.440788 11.370233 4.669709 27 C 4.404731 4.447207 5.229543 11.593297 4.774915 28 C 5.493378 5.031182 6.574073 12.920856 5.630945 29 C 6.194930 5.519560 7.226172 13.978781 6.324720 30 C 5.944872 5.456070 6.682047 13.804466 6.247348 31 C 4.937751 4.903468 5.348327 12.563160 5.471010 32 H 2.098727 2.151410 6.311330 9.505172 1.080967 33 H 3.229242 2.145581 6.121933 12.183439 3.147687 34 H 3.215785 4.980638 1.977372 8.185011 4.342170 35 H 5.105027 6.143929 3.315630 10.936538 6.160503 36 H 6.922434 8.942740 3.345541 7.696981 8.219610 37 H 6.864978 9.057565 4.065687 5.627373 8.061437 38 H 8.016493 10.233877 5.830874 3.482659 9.044186 39 H 6.506832 8.566447 4.893752 3.491730 7.353533 40 H 5.035232 7.134663 2.530475 5.642749 6.122168 41 H 4.182140 4.484846 4.999438 10.819681 4.554370 42 H 7.141451 6.244857 8.300805 14.990853 7.149910 43 H 6.744710 6.143767 7.425639 14.694287 7.026140 44 H 3.261560 3.967562 4.023272 10.868829 4.125120 45 H 2.512889 4.181647 2.689583 9.105661 3.742820 46 H 5.615612 6.938386 3.024271 9.686732 6.639600 47 H 6.630258 7.915928 3.488833 10.574627 7.734154 48 H 6.089824 6.948827 4.200231 11.362802 6.990239 11 12 13 14 15 11 C 0.000000 12 C 2.529267 0.000000 13 C 3.378535 1.552482 0.000000 14 C 4.795890 2.545913 1.563807 0.000000 15 C 5.892104 3.919384 2.561674 1.535036 0.000000 16 C 5.445250 2.957717 2.528123 1.507329 2.484038 17 C 7.218951 4.785307 4.831434 3.917795 4.668371 18 C 6.645505 4.349639 4.279830 3.675450 4.362031 19 C 10.276800 8.887636 8.927769 8.924565 9.297472 20 C 7.333189 5.309951 5.289512 4.940713 5.504874 21 C 8.312572 6.346009 6.527832 6.146118 6.789059 22 C 9.175150 7.415288 7.591760 7.343647 7.908406 23 C 9.165053 7.598526 7.624800 7.542800 7.961414 24 C 8.285563 6.759339 6.599004 6.604191 6.906413 25 C 7.326010 5.570687 5.347551 5.244441 5.594813 26 C 3.299713 2.515629 1.525768 2.537841 3.017212 27 C 3.686428 3.574630 2.536934 3.631061 3.694658 28 C 4.352363 4.712110 3.806953 4.771510 4.689025 29 C 4.685676 5.075212 4.348118 5.117973 5.124339 30 C 4.384237 4.393598 3.844225 4.408340 4.656302 31 C 3.699219 3.114915 2.557027 3.110421 3.627841 32 H 3.132012 4.461601 5.221952 6.632067 7.621420 33 H 1.080325 2.865901 3.579175 4.871963 5.920552 34 H 4.352706 2.649524 1.929802 2.497969 3.071309 35 H 4.925093 2.756617 2.164871 1.091948 2.153626 36 H 8.144762 5.749057 5.891636 4.953603 5.663658 37 H 8.563906 6.505312 6.817068 6.307583 7.058195 38 H 10.010169 8.276006 8.551801 8.272709 8.884828 39 H 8.528013 7.214083 6.939987 7.081167 7.251559 40 H 6.782461 5.088032 4.633433 4.622971 4.826021 41 H 3.954267 3.813623 2.733379 3.881866 3.849660 42 H 5.515953 6.121952 5.430972 6.168233 6.089362 43 H 5.046348 5.074180 4.689344 5.074562 5.361796 44 H 2.737850 1.089586 2.184676 2.816379 4.237543 45 H 3.303128 1.089201 2.177817 2.736828 4.173134 46 H 6.057759 4.210519 2.780991 2.167996 1.091114 47 H 6.846249 4.712325 3.512052 2.171915 1.091859 48 H 5.887532 4.254564 2.832288 2.176079 1.091326 16 17 18 19 20 16 C 0.000000 17 C 2.433356 0.000000 18 C 2.228435 1.363433 0.000000 19 C 7.737017 6.605109 5.699969 0.000000 20 C 3.597905 2.532998 1.473744 4.226323 0.000000 21 C 4.718033 3.027696 2.501368 3.716523 1.399085 22 C 5.972991 4.402322 3.771912 2.451930 2.418794 23 C 6.319326 5.196049 4.265842 1.434141 2.792183 24 C 5.540550 4.932736 3.762917 2.452631 2.418721 25 C 4.159152 3.753207 2.486971 3.717825 1.398410 26 C 3.870875 6.255725 5.772417 10.317122 6.784647 27 C 4.897028 7.270363 6.602403 10.603091 7.430935 28 C 6.142473 8.550963 7.948338 11.948777 8.809013 29 C 6.575625 8.984374 8.568473 12.967499 9.578336 30 C 5.853995 8.190609 7.952609 12.744483 9.093560 31 C 4.511092 6.831378 6.594837 11.484378 7.755078 32 H 6.764539 7.960846 7.033272 8.761164 7.087622 33 H 5.724357 7.628775 7.193384 11.199968 8.032762 34 H 2.485028 4.255340 3.238788 7.129572 3.836903 35 H 2.118660 4.262066 4.328360 9.796462 5.700197 36 H 3.491771 1.079278 2.204262 6.594703 2.931198 37 H 4.821484 2.743402 2.724444 4.581681 2.158290 38 H 6.859654 5.067188 4.644895 2.671901 3.401607 39 H 6.182425 5.869874 4.631811 2.673428 3.401498 40 H 3.781058 4.020730 2.685939 4.590980 2.147874 41 H 4.934171 7.195901 6.354102 9.872700 6.998301 42 H 7.639154 10.049070 9.645632 13.993966 10.651638 43 H 6.484082 8.728699 8.633326 13.616393 9.848694 44 H 3.360404 5.116584 4.953332 9.782219 6.055097 45 H 2.544649 3.927725 3.486987 8.020975 4.402674 46 H 2.771979 4.799502 4.215088 8.625003 5.125141 47 H 2.688211 4.466532 4.403084 9.467496 5.603817 48 H 3.438683 5.700919 5.417390 10.279424 6.552704 21 22 23 24 25 21 C 0.000000 22 C 1.383452 0.000000 23 C 2.405762 1.398290 0.000000 24 C 2.784121 2.421730 1.397335 0.000000 25 C 2.410349 2.784511 2.405963 1.384371 0.000000 26 C 8.045159 9.088660 9.051256 7.955044 6.745401 27 C 8.751798 9.666392 9.433578 8.224566 7.136319 28 C 10.130753 11.049797 10.799705 9.572538 8.504057 29 C 10.859452 11.877293 11.755991 10.586981 9.438511 30 C 10.306864 11.421244 11.460639 10.387312 9.153956 31 C 8.945897 10.080577 10.174760 9.149832 7.887963 32 H 7.862575 8.284141 7.983141 7.213097 6.733769 33 H 9.036298 9.985583 10.037151 9.144118 8.103267 34 H 5.166775 6.049937 5.879135 4.753918 3.572666 35 H 6.792607 8.061506 8.391694 7.542115 6.169892 36 H 2.928438 4.244892 5.258265 5.268694 4.273099 37 H 1.083956 2.131863 3.383646 3.867859 3.397136 38 H 2.145225 1.083710 2.154718 3.403066 3.868194 39 H 3.867942 3.403332 2.153932 1.083830 2.145992 40 H 3.390782 3.867298 3.388471 2.140920 1.082806 41 H 8.340235 9.140816 8.774593 7.510796 6.523244 42 H 11.938710 12.947470 12.800508 11.612324 10.483515 43 H 11.012005 12.178543 12.303869 11.279670 10.014132 44 H 7.005276 8.153551 8.464386 7.699809 6.475271 45 H 5.342619 6.429274 6.713286 5.994306 4.814489 46 H 6.476887 7.468750 7.351953 6.200434 4.967936 47 H 6.795935 7.956674 8.115934 7.156641 5.841935 48 H 7.850706 8.958303 8.964922 7.860317 6.575615 26 27 28 29 30 26 C 0.000000 27 C 1.392610 0.000000 28 C 2.402920 1.383886 0.000000 29 C 2.822429 2.426908 1.383316 0.000000 30 C 2.441725 2.784577 2.378323 1.388865 0.000000 31 C 1.392483 2.374644 2.714207 2.388871 1.382138 32 H 5.642953 5.614301 6.444997 7.227592 7.252774 33 H 3.132623 3.607604 4.013382 4.040618 3.614176 34 H 3.201242 3.619934 5.002575 5.881920 5.636646 35 H 2.746881 4.026802 4.972419 5.019556 4.060857 36 H 7.308808 8.345070 9.619371 10.020489 9.181671 37 H 8.337966 9.182358 10.543317 11.156129 10.480395 38 H 10.061791 10.684959 12.068726 12.864470 12.361427 39 H 8.184652 8.272219 9.572628 10.681886 10.622359 40 H 5.935937 6.210623 7.558878 8.545842 8.354762 41 H 2.145387 1.081261 2.144301 3.400300 3.865721 42 H 3.905329 3.400821 2.143329 1.083179 2.163466 43 H 3.407086 3.867310 3.376519 2.163725 1.083355 44 H 2.735702 3.974109 4.907340 4.967700 4.042810 45 H 3.461260 4.483414 5.704013 6.127889 5.427449 46 H 3.349182 3.701114 4.788685 5.487607 5.255431 47 H 4.022265 4.753773 5.667980 5.983823 5.418465 48 H 2.691625 3.217938 3.960225 4.274099 3.885131 31 32 33 34 35 31 C 0.000000 32 H 6.510878 0.000000 33 H 3.128556 4.162027 0.000000 34 H 4.434190 4.973278 4.933155 0.000000 35 H 2.794816 7.138300 4.795516 3.503111 0.000000 36 H 7.826895 8.774580 8.558789 5.296899 5.206574 37 H 9.101511 8.343113 9.218310 5.701594 6.800386 38 H 11.007135 9.043900 10.822053 7.075887 8.927346 39 H 9.456917 7.241669 9.414830 5.024170 8.082453 40 H 7.144818 6.366152 7.523872 2.770081 5.633032 41 H 3.363044 5.251152 4.149347 3.185854 4.519504 42 H 3.383729 8.009672 4.805174 6.934711 6.025121 43 H 2.132354 8.051977 4.143010 6.553888 4.524270 44 H 2.808378 5.160806 2.704155 3.635184 2.582971 45 H 4.105088 4.591245 3.795780 2.547984 3.051733 46 H 4.265699 7.378823 6.241459 2.634006 3.059458 47 H 4.433224 8.577476 6.844198 3.885697 2.515286 48 H 3.094975 7.880008 5.757155 3.737986 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.317914 0.000000 38 H 4.708394 2.456770 0.000000 39 H 6.280121 4.951649 4.297435 0.000000 40 H 4.741822 4.292118 4.950989 2.471041 0.000000 41 H 8.272506 8.883027 10.182725 7.453645 5.549416 42 H 11.080472 12.238863 13.939053 11.668635 9.571531 43 H 9.668692 11.099715 13.085254 11.569411 9.259610 44 H 6.012894 7.018267 8.956910 8.216733 6.044937 45 H 4.841906 5.460401 7.251672 6.560754 4.504385 46 H 5.805919 6.903848 8.492154 6.429334 4.090833 47 H 5.351779 6.972769 8.883846 7.578775 5.186875 48 H 6.692780 8.120357 9.944618 8.131101 5.742874 41 42 43 44 45 41 H 0.000000 42 H 4.282246 0.000000 43 H 4.948555 2.525572 0.000000 44 H 4.459288 5.966524 4.522229 0.000000 45 H 4.561119 7.185442 6.076006 1.769862 0.000000 46 H 3.545532 6.445383 6.082766 4.763470 4.383802 47 H 4.928187 6.899817 5.989588 4.921890 4.820589 48 H 3.573323 5.171036 4.578308 4.445077 4.744708 46 47 48 46 H 0.000000 47 H 1.773731 0.000000 48 H 1.772171 1.768373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325904 0.0726458 0.0651379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2250475210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.022658 0.002767 -0.003128 Rot= 1.000000 0.000001 0.000456 -0.000472 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3237 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1653 1461. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76870614 A.U. after 11 cycles NFock= 11 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 -0.000118203 0.000354718 -0.000190345 2 9 0.000031254 0.000823804 0.000138462 3 9 -0.000490669 0.000110118 0.000260137 4 8 -0.000566662 -0.000452944 0.000708098 5 7 0.000724387 -0.000406144 0.000854848 6 7 -0.000324980 -0.001061954 0.000752900 7 7 -0.000450196 0.000451565 -0.000576406 8 7 -0.000045270 -0.000262474 -0.000679445 9 7 -0.000170031 0.000211844 -0.000359308 10 6 -0.001862954 0.000117686 -0.001050126 11 6 0.001312877 0.000618297 0.000325575 12 6 0.001010658 0.000175212 -0.000254728 13 6 -0.000573563 -0.000073138 0.000110929 14 6 -0.000038209 0.000035588 0.000411911 15 6 0.000092023 0.000019139 0.000161147 16 6 -0.000123618 -0.000521138 0.000142958 17 6 -0.000014946 -0.000019592 -0.000192376 18 6 0.000506496 -0.000129411 -0.000091640 19 6 0.000278981 -0.000402322 0.000723199 20 6 0.000228486 -0.000045804 0.000004741 21 6 0.000244287 -0.000150923 -0.000473980 22 6 0.000292613 -0.000077285 -0.000431287 23 6 0.000107791 0.000049319 -0.000045378 24 6 -0.000469988 0.000127452 0.000365662 25 6 -0.000453390 0.000146666 0.000158686 26 6 -0.000253794 -0.000752366 -0.000242962 27 6 -0.000004647 0.000080692 0.000250565 28 6 0.000450158 -0.000014771 -0.000237954 29 6 0.000147886 -0.000094283 -0.000066230 30 6 -0.000006914 -0.000037451 0.000107768 31 6 0.000032157 -0.000017156 -0.000068547 32 1 -0.000178052 -0.000035154 -0.000087851 33 1 0.000160483 0.000109586 -0.000194901 34 1 0.000317613 0.000873349 0.000132267 35 1 0.000203174 -0.000190969 0.000150795 36 1 0.000066575 -0.000004476 -0.000075891 37 1 -0.000074085 0.000090488 -0.000061900 38 1 0.000186563 -0.000071412 0.000020051 39 1 0.000002365 0.000010133 0.000170930 40 1 -0.000100968 0.000088788 0.000014910 41 1 0.000043110 -0.000025981 0.000082318 42 1 0.000061191 -0.000028072 0.000051556 43 1 -0.000056335 -0.000001875 0.000050648 44 1 -0.000350792 0.000344095 -0.000480819 45 1 0.000253575 0.000055352 -0.000097427 46 1 -0.000076016 0.000011312 -0.000160345 47 1 -0.000113137 -0.000099002 -0.000018520 48 1 0.000162714 0.000070895 -0.000012695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862954 RMS 0.000381879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606205 RMS 0.000364180 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= 8.67D-05 DEPred=-1.05D-04 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.42D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00211 0.00299 0.00316 0.00620 0.00778 Eigenvalues --- 0.01084 0.01114 0.01230 0.01440 0.01563 Eigenvalues --- 0.01628 0.01680 0.01711 0.01769 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 0.02603 0.04160 0.04423 Eigenvalues --- 0.04828 0.05368 0.05398 0.05540 0.05609 Eigenvalues --- 0.05835 0.06510 0.07273 0.09546 0.12625 Eigenvalues --- 0.14836 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16056 0.16520 Eigenvalues --- 0.17470 0.17743 0.19363 0.21940 0.22084 Eigenvalues --- 0.22326 0.22673 0.23297 0.23516 0.23674 Eigenvalues --- 0.23733 0.24378 0.24627 0.24845 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26111 0.27273 0.27690 0.28962 0.29117 Eigenvalues --- 0.30566 0.31444 0.32863 0.33796 0.34557 Eigenvalues --- 0.34650 0.34707 0.34724 0.34884 0.34926 Eigenvalues --- 0.35342 0.35468 0.35533 0.35540 0.35578 Eigenvalues --- 0.35622 0.35647 0.35841 0.35912 0.36026 Eigenvalues --- 0.36151 0.38012 0.40333 0.42147 0.42792 Eigenvalues --- 0.43305 0.43431 0.44149 0.46061 0.46342 Eigenvalues --- 0.46887 0.47087 0.47184 0.47244 0.47432 Eigenvalues --- 0.48245 0.48458 0.48620 0.50061 0.51635 Eigenvalues --- 0.52197 0.53218 0.54074 0.55740 0.59722 Eigenvalues --- 0.62772 0.64966 1.29890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.13588966D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35366 0.34406 0.30228 Iteration 1 RMS(Cart)= 0.06872755 RMS(Int)= 0.00045849 Iteration 2 RMS(Cart)= 0.00132028 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28234 -0.00030 0.00122 -0.00238 -0.00116 3.28118 R2 3.24825 0.00025 0.00076 -0.00086 -0.00010 3.24815 R3 2.56592 0.00025 0.00094 -0.00129 -0.00035 2.56557 R4 2.54090 -0.00056 -0.00282 0.00411 0.00129 2.54219 R5 2.65615 -0.00029 -0.00252 0.00374 0.00122 2.65736 R6 1.84376 -0.00032 -0.00187 0.00298 0.00111 1.84487 R7 2.55638 -0.00099 -0.00068 0.00029 -0.00039 2.55599 R8 2.54059 0.00085 0.00223 -0.00284 -0.00061 2.53999 R9 2.73625 -0.00063 -0.00303 0.00425 0.00122 2.73747 R10 2.48926 -0.00003 -0.00021 0.00029 0.00008 2.48934 R11 2.56747 -0.00008 -0.00026 0.00031 0.00005 2.56752 R12 2.49158 -0.00161 -0.00279 0.00331 0.00052 2.49210 R13 2.45610 -0.00027 -0.00088 0.00138 0.00051 2.45660 R14 2.61133 -0.00035 -0.00060 0.00073 0.00013 2.61146 R15 2.18675 -0.00042 -0.00041 0.00052 0.00011 2.18686 R16 2.04273 -0.00020 -0.00030 0.00022 -0.00008 2.04265 R17 2.04152 0.00008 0.00030 -0.00042 -0.00012 2.04140 R18 2.93377 -0.00022 -0.00008 -0.00001 -0.00009 2.93368 R19 2.05902 0.00059 0.00088 -0.00087 0.00001 2.05903 R20 2.05829 -0.00014 0.00051 -0.00094 -0.00043 2.05786 R21 2.95517 -0.00012 -0.00047 0.00130 0.00083 2.95600 R22 2.88328 -0.00030 -0.00000 -0.00070 -0.00070 2.88258 R23 2.90080 0.00002 -0.00008 0.00017 0.00008 2.90088 R24 2.84844 -0.00080 -0.00108 0.00144 0.00036 2.84880 R25 2.06348 -0.00030 0.00040 -0.00077 -0.00037 2.06311 R26 2.06191 -0.00009 -0.00020 0.00021 0.00001 2.06192 R27 2.06331 0.00014 0.00032 -0.00032 0.00000 2.06332 R28 2.06231 0.00003 0.00001 -0.00001 -0.00000 2.06230 R29 2.57651 0.00028 0.00019 -0.00023 -0.00004 2.57647 R30 2.03954 -0.00010 -0.00017 0.00016 -0.00002 2.03952 R31 2.78497 0.00011 -0.00010 0.00032 0.00021 2.78519 R32 2.71013 0.00038 0.00068 -0.00070 -0.00002 2.71011 R33 2.64389 -0.00041 -0.00082 0.00093 0.00011 2.64400 R34 2.64261 -0.00062 -0.00094 0.00097 0.00003 2.64265 R35 2.61434 0.00023 0.00001 0.00018 0.00019 2.61453 R36 2.04838 0.00007 0.00033 -0.00045 -0.00012 2.04826 R37 2.64239 -0.00053 -0.00064 0.00056 -0.00009 2.64230 R38 2.04792 -0.00001 0.00013 -0.00022 -0.00010 2.04782 R39 2.64058 -0.00035 -0.00055 0.00056 0.00001 2.64059 R40 2.61608 0.00026 0.00007 0.00012 0.00019 2.61627 R41 2.04814 -0.00006 0.00006 -0.00017 -0.00011 2.04803 R42 2.04621 -0.00003 0.00007 -0.00013 -0.00006 2.04614 R43 2.63165 -0.00019 -0.00027 0.00019 -0.00008 2.63157 R44 2.63141 0.00029 0.00001 0.00014 0.00015 2.63156 R45 2.61517 -0.00010 0.00033 -0.00062 -0.00030 2.61487 R46 2.04329 0.00008 0.00007 0.00000 0.00007 2.04336 R47 2.61409 -0.00016 0.00021 -0.00044 -0.00023 2.61386 R48 2.62457 0.00015 0.00006 0.00007 0.00013 2.62470 R49 2.04691 -0.00005 -0.00003 -0.00002 -0.00005 2.04687 R50 2.61186 -0.00007 -0.00021 0.00030 0.00008 2.61195 R51 2.04724 0.00002 0.00010 -0.00013 -0.00003 2.04721 A1 1.56236 -0.00053 -0.00100 0.00114 0.00015 1.56251 A2 1.86547 -0.00021 0.00372 -0.00596 -0.00224 1.86322 A3 1.90836 0.00062 0.00017 0.00094 0.00111 1.90947 A4 2.10842 -0.00040 -0.00272 0.00348 0.00076 2.10919 A5 2.26576 -0.00022 0.00246 -0.00423 -0.00177 2.26399 A6 1.79313 -0.00143 -0.00154 -0.00018 -0.00172 1.79141 A7 1.78964 -0.00088 -0.00062 -0.00097 -0.00159 1.78805 A8 1.96125 -0.00008 0.00008 0.00020 0.00028 1.96153 A9 2.00461 0.00149 0.00176 0.00017 0.00193 2.00654 A10 2.12594 -0.00077 -0.00074 -0.00037 -0.00112 2.12482 A11 2.15261 -0.00072 -0.00101 0.00020 -0.00081 2.15179 A12 1.92903 0.00020 0.00022 0.00005 0.00028 1.92931 A13 2.14475 0.00014 0.00028 0.00007 0.00034 2.14509 A14 2.20936 -0.00034 -0.00048 -0.00015 -0.00063 2.20873 A15 1.96629 0.00056 0.00013 0.00096 0.00108 1.96737 A16 1.90220 -0.00016 0.00222 -0.00395 -0.00173 1.90047 A17 1.85451 -0.00027 -0.00163 0.00156 -0.00007 1.85443 A18 1.92563 -0.00033 -0.00186 0.00255 0.00068 1.92631 A19 1.91660 -0.00003 0.00028 -0.00065 -0.00036 1.91624 A20 1.89622 0.00024 0.00094 -0.00059 0.00035 1.89657 A21 1.91825 -0.00019 0.00128 -0.00266 -0.00137 1.91688 A22 1.92380 -0.00054 -0.00159 0.00341 0.00182 1.92562 A23 1.86834 0.00037 -0.00086 0.00024 -0.00062 1.86772 A24 1.91226 0.00095 0.00116 0.00047 0.00163 1.91389 A25 1.91311 -0.00069 -0.00093 0.00067 -0.00026 1.91286 A26 1.92769 0.00007 0.00089 -0.00217 -0.00128 1.92641 A27 1.94621 0.00012 -0.00121 0.00131 0.00011 1.94633 A28 1.93377 0.00003 -0.00169 0.00451 0.00282 1.93659 A29 1.88295 -0.00006 0.00088 -0.00193 -0.00106 1.88189 A30 1.91053 -0.00056 -0.00079 -0.00046 -0.00125 1.90928 A31 1.90178 -0.00004 0.00141 -0.00294 -0.00153 1.90025 A32 1.88722 0.00054 0.00157 -0.00070 0.00086 1.88809 A33 1.92229 0.00018 -0.00145 0.00250 0.00105 1.92334 A34 1.92693 0.00008 0.00138 -0.00173 -0.00036 1.92658 A35 1.93326 -0.00016 -0.00025 -0.00009 -0.00033 1.93292 A36 1.89696 -0.00007 0.00065 -0.00092 -0.00027 1.89668 A37 1.89519 -0.00010 -0.00086 0.00088 0.00002 1.89521 A38 1.88829 0.00005 0.00054 -0.00067 -0.00013 1.88816 A39 1.98227 0.00060 0.00061 -0.00071 -0.00011 1.98216 A40 2.13625 0.00084 -0.00104 0.00220 0.00115 2.13739 A41 2.16432 -0.00144 0.00050 -0.00178 -0.00128 2.16304 A42 1.92767 0.00034 0.00042 -0.00011 0.00031 1.92798 A43 2.11126 -0.00014 0.00079 -0.00146 -0.00067 2.11060 A44 2.24400 -0.00019 -0.00123 0.00158 0.00035 2.24436 A45 1.99115 -0.00032 -0.00011 -0.00054 -0.00065 1.99050 A46 2.08572 0.00024 -0.00023 0.00085 0.00062 2.08634 A47 2.20623 0.00008 0.00033 -0.00030 0.00003 2.20626 A48 2.11286 0.00008 0.00085 -0.00124 -0.00038 2.11248 A49 2.09346 0.00019 -0.00010 0.00051 0.00041 2.09387 A50 2.07686 -0.00028 -0.00076 0.00073 -0.00003 2.07684 A51 2.10746 0.00018 0.00044 -0.00040 0.00004 2.10749 A52 2.09793 -0.00020 -0.00097 0.00113 0.00016 2.09809 A53 2.07767 0.00001 0.00051 -0.00071 -0.00019 2.07747 A54 2.08965 0.00020 0.00097 -0.00120 -0.00023 2.08941 A55 2.09994 0.00011 0.00097 -0.00121 -0.00023 2.09970 A56 2.09357 -0.00030 -0.00194 0.00241 0.00047 2.09403 A57 2.09285 0.00014 0.00072 -0.00088 -0.00015 2.09270 A58 2.09501 0.00033 0.00131 -0.00159 -0.00027 2.09473 A59 2.09532 -0.00047 -0.00203 0.00246 0.00043 2.09575 A60 2.08998 0.00032 0.00152 -0.00187 -0.00035 2.08964 A61 2.09353 -0.00032 -0.00196 0.00244 0.00048 2.09400 A62 2.09967 -0.00000 0.00044 -0.00057 -0.00013 2.09954 A63 2.10704 0.00005 -0.00014 0.00029 0.00015 2.10719 A64 2.08342 -0.00015 -0.00137 0.00187 0.00050 2.08393 A65 2.09269 0.00011 0.00151 -0.00216 -0.00065 2.09204 A66 2.10637 -0.00092 -0.00110 0.00037 -0.00072 2.10564 A67 2.13477 0.00080 0.00044 0.00029 0.00074 2.13551 A68 2.04198 0.00011 0.00059 -0.00062 -0.00003 2.04196 A69 2.09209 0.00005 0.00020 -0.00035 -0.00015 2.09194 A70 2.08996 -0.00008 -0.00112 0.00161 0.00049 2.09045 A71 2.10113 0.00003 0.00092 -0.00125 -0.00033 2.10080 A72 2.06943 0.00006 0.00110 -0.00165 -0.00055 2.06888 A73 2.07448 -0.00004 -0.00011 0.00013 0.00002 2.07450 A74 2.13927 -0.00002 -0.00099 0.00152 0.00053 2.13980 A75 2.06243 0.00003 0.00077 -0.00118 -0.00041 2.06203 A76 2.09773 -0.00008 -0.00159 0.00235 0.00076 2.09849 A77 2.12302 0.00005 0.00082 -0.00117 -0.00036 2.12267 A78 2.07878 0.00008 -0.00005 0.00019 0.00014 2.07892 A79 2.12321 0.00004 0.00093 -0.00136 -0.00043 2.12279 A80 2.08119 -0.00011 -0.00088 0.00117 0.00029 2.08148 A81 2.07820 0.00052 0.00072 -0.00051 0.00021 2.07841 A82 2.05318 -0.00027 -0.00020 0.00007 -0.00013 2.05304 A83 2.15181 -0.00025 -0.00052 0.00044 -0.00008 2.15173 A84 3.13700 0.00029 0.00263 -0.00058 0.00205 3.13904 A85 3.14546 -0.00014 -0.00200 0.00259 0.00059 3.14605 D1 0.00142 -0.00002 -0.00228 0.00499 0.00271 0.00413 D2 3.11567 -0.00021 0.00078 -0.00642 -0.00565 3.11002 D3 0.00548 0.00003 0.00159 -0.00309 -0.00151 0.00397 D4 -3.11408 0.00001 0.00209 -0.00356 -0.00147 -3.11555 D5 1.23428 -0.00004 -0.02881 0.03744 0.00863 1.24291 D6 -0.87517 -0.00075 -0.03006 0.03638 0.00632 -0.86885 D7 -2.97235 -0.00075 -0.02971 0.03692 0.00720 -2.96515 D8 0.00200 0.00004 0.00103 -0.00151 -0.00048 0.00152 D9 3.10873 0.00007 -0.00134 0.00353 0.00219 3.11092 D10 -0.00328 -0.00005 -0.00105 0.00124 0.00018 -0.00310 D11 -3.13522 -0.00006 -0.00323 0.00476 0.00153 -3.13369 D12 -3.10588 -0.00008 0.00175 -0.00462 -0.00288 -3.10876 D13 0.04536 -0.00009 -0.00042 -0.00110 -0.00153 0.04383 D14 -1.58031 -0.00011 -0.00462 0.00728 0.00266 -1.57764 D15 2.55948 0.00005 -0.00392 0.00621 0.00230 2.56179 D16 0.51910 0.00000 -0.00526 0.00806 0.00280 0.52190 D17 1.51845 -0.00005 -0.00762 0.01364 0.00602 1.52447 D18 -0.62494 0.00011 -0.00692 0.01258 0.00566 -0.61928 D19 -2.66533 0.00006 -0.00826 0.01442 0.00616 -2.65917 D20 -0.00015 -0.00002 -0.00071 0.00136 0.00064 0.00049 D21 3.13378 0.00000 -0.00021 0.00047 0.00026 3.13404 D22 -0.00174 -0.00000 0.00011 -0.00065 -0.00054 -0.00228 D23 -3.13554 -0.00003 -0.00041 0.00026 -0.00015 -3.13569 D24 0.00295 0.00003 0.00057 -0.00038 0.00019 0.00314 D25 3.13445 0.00004 0.00284 -0.00406 -0.00121 3.13323 D26 -0.00790 0.00001 0.00231 -0.00544 -0.00313 -0.01103 D27 -3.12165 0.00016 -0.00078 0.00611 0.00533 -3.11632 D28 0.01243 0.00001 -0.00106 0.00301 0.00195 0.01437 D29 3.14117 -0.00001 -0.00194 0.00381 0.00187 -3.14015 D30 0.91545 0.00006 -0.01407 0.01416 0.00009 0.91554 D31 3.03183 -0.00012 -0.01448 0.01700 0.00252 3.03435 D32 -1.13341 0.00013 -0.01324 0.01504 0.00180 -1.13161 D33 3.04567 0.00000 -0.01247 0.01158 -0.00089 3.04478 D34 -1.12114 -0.00018 -0.01288 0.01442 0.00154 -1.11960 D35 0.99681 0.00007 -0.01164 0.01246 0.00082 0.99763 D36 -1.14785 0.00007 -0.01230 0.01203 -0.00026 -1.14812 D37 0.96853 -0.00012 -0.01270 0.01487 0.00217 0.97070 D38 3.08647 0.00014 -0.01146 0.01291 0.00145 3.08792 D39 -1.01725 -0.00044 -0.01486 -0.03619 -0.05105 -1.06830 D40 1.11548 -0.00105 -0.01790 -0.03268 -0.05058 1.06490 D41 -3.10498 -0.00042 -0.01644 -0.03213 -0.04856 3.12964 D42 -3.13029 -0.00047 -0.01619 -0.03536 -0.05156 3.10134 D43 -0.99755 -0.00108 -0.01923 -0.03186 -0.05109 -1.04864 D44 1.06517 -0.00045 -0.01777 -0.03130 -0.04908 1.01610 D45 1.04377 -0.00027 -0.01636 -0.03512 -0.05148 0.99229 D46 -3.10668 -0.00088 -0.01939 -0.03162 -0.05101 3.12549 D47 -1.04396 -0.00025 -0.01794 -0.03106 -0.04899 -1.09295 D48 -0.03444 0.00033 0.01225 0.00045 0.01270 -0.02174 D49 3.11989 0.00059 0.01726 -0.00343 0.01383 3.13372 D50 2.04542 -0.00006 0.01278 -0.00222 0.01056 2.05599 D51 -1.08343 0.00020 0.01779 -0.00610 0.01169 -1.07174 D52 -2.12914 0.00072 0.01419 -0.00258 0.01161 -2.11753 D53 1.02520 0.00098 0.01920 -0.00647 0.01273 1.03793 D54 1.00302 -0.00013 -0.00498 0.00943 0.00445 1.00747 D55 3.09805 -0.00004 -0.00423 0.00879 0.00456 3.10260 D56 -1.09385 -0.00002 -0.00282 0.00676 0.00395 -1.08991 D57 -1.14305 0.00015 -0.00147 0.00314 0.00167 -1.14138 D58 0.95197 0.00024 -0.00072 0.00249 0.00177 0.95375 D59 3.04326 0.00026 0.00070 0.00047 0.00116 3.04442 D60 3.07957 -0.00015 -0.00373 0.00596 0.00223 3.08180 D61 -1.10859 -0.00007 -0.00298 0.00532 0.00234 -1.10625 D62 0.98269 -0.00005 -0.00156 0.00329 0.00173 0.98442 D63 2.39964 0.00000 -0.00915 0.00564 -0.00350 2.39613 D64 -0.77218 -0.00017 -0.00577 -0.00695 -0.01272 -0.78490 D65 -1.73011 -0.00021 -0.01235 0.01002 -0.00232 -1.73244 D66 1.38125 -0.00039 -0.00897 -0.00257 -0.01154 1.36972 D67 0.33951 -0.00027 -0.01018 0.00582 -0.00436 0.33515 D68 -2.83230 -0.00044 -0.00680 -0.00677 -0.01358 -2.84588 D69 -0.01110 -0.00002 -0.00068 0.00080 0.00013 -0.01097 D70 -3.13879 -0.00001 0.00028 -0.00007 0.00021 -3.13859 D71 3.10634 -0.00001 -0.00119 0.00126 0.00007 3.10640 D72 -0.02136 0.00000 -0.00023 0.00038 0.00015 -0.02121 D73 2.84287 0.00002 0.00006 0.00044 0.00050 2.84336 D74 -0.30143 0.00001 -0.00060 0.00123 0.00063 -0.30080 D75 -0.31330 0.00001 -0.00095 0.00135 0.00040 -0.31290 D76 2.82559 -0.00001 -0.00160 0.00214 0.00054 2.82613 D77 3.12750 -0.00001 -0.00118 0.00170 0.00053 3.12803 D78 -0.03192 -0.00003 -0.00241 0.00322 0.00081 -0.03111 D79 -0.01141 0.00000 -0.00053 0.00092 0.00039 -0.01102 D80 3.11235 -0.00002 -0.00176 0.00244 0.00067 3.11303 D81 -3.13079 0.00002 0.00129 -0.00179 -0.00050 -3.13129 D82 0.00346 0.00003 0.00198 -0.00266 -0.00068 0.00278 D83 0.00815 0.00000 0.00066 -0.00102 -0.00036 0.00779 D84 -3.14078 0.00002 0.00134 -0.00189 -0.00055 -3.14133 D85 0.00677 -0.00001 -0.00013 0.00005 -0.00008 0.00669 D86 3.13930 -0.00001 -0.00038 0.00034 -0.00004 3.13926 D87 -3.11720 0.00001 0.00111 -0.00147 -0.00036 -3.11756 D88 0.01533 0.00001 0.00085 -0.00118 -0.00033 0.01501 D89 3.13981 0.00001 0.00082 -0.00120 -0.00039 3.13942 D90 0.00125 0.00001 0.00067 -0.00094 -0.00027 0.00098 D91 0.00724 0.00001 0.00105 -0.00147 -0.00042 0.00682 D92 -3.13132 0.00001 0.00091 -0.00121 -0.00030 -3.13162 D93 3.14017 -0.00000 -0.00069 0.00111 0.00042 3.14059 D94 0.00184 -0.00002 -0.00122 0.00163 0.00041 0.00225 D95 -0.00446 -0.00000 -0.00055 0.00085 0.00030 -0.00416 D96 3.14040 -0.00002 -0.00108 0.00137 0.00029 3.14069 D97 -0.00031 -0.00000 -0.00012 0.00014 0.00002 -0.00029 D98 -3.13452 -0.00002 -0.00080 0.00100 0.00020 -3.13432 D99 3.13801 0.00001 0.00041 -0.00038 0.00003 3.13803 D100 0.00379 -0.00000 -0.00027 0.00048 0.00020 0.00400 D101 -3.12666 0.00005 0.00177 -0.00147 0.00030 -3.12636 D102 0.01205 0.00012 0.00052 0.00089 0.00141 0.01346 D103 0.00285 -0.00020 -0.00298 0.00222 -0.00076 0.00209 D104 3.14156 -0.00013 -0.00424 0.00458 0.00034 -3.14128 D105 -0.01542 0.00032 0.00052 0.00153 0.00205 -0.01337 D106 3.12601 -0.00009 -0.00235 0.00215 -0.00020 3.12582 D107 3.13847 0.00058 0.00537 -0.00222 0.00315 -3.14157 D108 -0.00328 0.00017 0.00251 -0.00161 0.00090 -0.00239 D109 3.14049 0.00010 0.00156 -0.00128 0.00028 3.14077 D110 -0.00058 0.00008 0.00151 -0.00148 0.00003 -0.00054 D111 0.00180 0.00003 0.00283 -0.00366 -0.00083 0.00096 D112 -3.13927 0.00001 0.00278 -0.00386 -0.00108 -3.14035 D113 3.14066 0.00006 0.00059 -0.00024 0.00036 3.14101 D114 0.00007 -0.00006 -0.00087 0.00070 -0.00017 -0.00011 D115 -0.00147 0.00008 0.00064 -0.00004 0.00060 -0.00087 D116 3.14113 -0.00004 -0.00082 0.00090 0.00007 3.14120 D117 0.00110 -0.00010 -0.00117 0.00070 -0.00047 0.00063 D118 -3.13881 -0.00019 -0.00169 0.00057 -0.00112 -3.13993 D119 -3.14151 0.00001 0.00031 -0.00025 0.00006 -3.14145 D120 0.00176 -0.00007 -0.00020 -0.00038 -0.00059 0.00118 D121 -3.14044 -0.00042 -0.00325 0.00075 -0.00250 3.14025 D122 0.00131 -0.00002 -0.00042 0.00014 -0.00028 0.00103 D123 -0.00048 -0.00034 -0.00275 0.00088 -0.00187 -0.00235 D124 3.14127 0.00006 0.00008 0.00027 0.00035 -3.14157 Item Value Threshold Converged? Maximum Force 0.001606 0.000002 NO RMS Force 0.000364 0.000001 NO Maximum Displacement 0.262793 0.000006 NO RMS Displacement 0.068870 0.000004 NO Predicted change in Energy=-1.568100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976444 7.917134 6.678104 2 9 0 -2.011617 10.790904 2.803784 3 9 0 2.375205 9.385690 -0.045925 4 8 0 1.086957 8.440566 4.476357 5 7 0 1.125671 11.218293 5.081880 6 7 0 2.125991 10.953983 5.953059 7 7 0 2.724595 12.613066 4.545490 8 7 0 -0.487510 7.385077 6.499175 9 7 0 3.760908 4.223990 11.991776 10 6 0 3.057519 11.812323 5.591416 11 6 0 1.504622 12.206389 4.253221 12 6 0 -0.104066 10.453116 5.108538 13 6 0 -0.055142 9.207057 4.183879 14 6 0 -1.349519 8.351904 4.384303 15 6 0 -1.371996 7.136387 3.447027 16 6 0 -1.471605 7.885065 5.812507 17 6 0 -2.192848 7.215958 8.037796 18 6 0 -0.872156 7.006853 7.771459 19 6 0 2.982273 4.699153 11.279637 20 6 0 0.122860 6.420850 8.687317 21 6 0 -0.115787 6.353414 10.064309 22 6 0 0.815525 5.787608 10.916796 23 6 0 2.012923 5.284077 10.399325 24 6 0 2.266958 5.353785 9.027042 25 6 0 1.326435 5.918620 8.182566 26 6 0 0.066931 9.653064 2.730261 27 6 0 1.182907 9.306520 1.972799 28 6 0 1.285344 9.735073 0.661099 29 6 0 0.312993 10.506904 0.051154 30 6 0 -0.806312 10.858445 0.794595 31 6 0 -0.905776 10.428600 2.104468 32 1 0 4.007992 11.869151 6.103054 33 1 0 0.866189 12.595696 3.473600 34 1 0 0.931119 8.023583 5.345223 35 1 0 -2.208153 8.987486 4.159124 36 1 0 -2.743860 6.981636 8.935738 37 1 0 -1.030266 6.760600 10.479945 38 1 0 0.624172 5.741104 11.982413 39 1 0 3.195958 4.963753 8.627800 40 1 0 1.518051 5.967673 7.118013 41 1 0 1.965658 8.705026 2.414061 42 1 0 0.432725 10.821615 -0.978334 43 1 0 -1.602562 11.459814 0.372740 44 1 0 -0.930629 11.103823 4.824665 45 1 0 -0.245911 10.140148 6.141877 46 1 0 -0.489233 6.516762 3.612375 47 1 0 -2.262649 6.531770 3.629598 48 1 0 -1.383802 7.453498 2.402857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919329 0.000000 3 F 8.718335 5.416611 0.000000 4 O 4.651118 4.233527 4.796236 0.000000 5 N 5.502084 3.900636 5.586962 2.843224 0.000000 6 N 5.981888 5.202339 6.205599 3.094754 1.352573 7 N 7.687760 5.365214 5.623088 4.482900 2.188530 8 N 2.551449 5.251521 7.418620 2.772146 4.393703 9 N 9.341645 12.683281 13.170785 9.022807 10.178969 10 C 7.263752 5.874550 6.175250 4.061431 2.084355 11 C 6.660159 4.058128 5.215066 3.795479 1.344103 12 C 4.140688 3.010771 5.818476 2.422508 1.448606 13 C 4.052045 2.870719 4.881571 1.406216 2.499159 14 C 2.845598 2.980795 5.879558 2.439826 3.850892 15 C 3.691027 3.765417 5.594782 2.967634 5.056979 16 C 1.736325 4.217574 7.167360 2.939408 4.288365 17 C 1.718846 6.340975 9.535270 4.994059 5.980694 18 C 2.540091 6.347851 8.792935 4.092842 5.381578 19 C 8.187540 11.571018 12.271940 7.992185 9.184681 20 C 3.985158 7.633435 9.493832 4.768744 6.084429 21 C 4.700528 8.717838 10.845117 6.085063 7.073392 22 C 6.072925 9.942166 11.643026 6.970733 7.977141 23 C 6.758273 10.208541 11.227543 6.775129 8.017316 24 C 6.291386 9.305773 9.929084 5.623998 7.159560 25 C 4.977171 7.988306 8.990470 4.489270 6.143378 26 C 5.278356 2.370748 3.620335 2.357851 3.016784 27 C 6.431989 3.619242 2.345866 2.650828 3.650279 28 C 7.594213 4.071342 1.345269 4.033770 4.665698 29 C 7.838607 3.614062 2.349311 4.944815 5.145359 30 C 6.926504 2.343963 3.605209 4.794370 4.716234 31 C 5.613668 1.357641 4.059149 3.680914 3.689901 32 H 8.045586 6.948632 6.829605 4.788922 3.126369 33 H 6.850081 3.462326 4.996831 4.280113 2.133338 34 H 4.130006 4.772491 5.745015 0.976262 3.211444 35 H 2.842742 2.264484 6.232830 3.355221 4.116110 36 H 2.454825 7.255864 10.613886 6.057204 6.911929 37 H 4.424836 8.725242 11.370236 6.583919 7.325176 38 H 6.770172 10.802550 12.689761 7.990127 8.824311 39 H 7.114936 9.746470 9.770397 5.811247 7.481906 40 H 4.918780 7.371206 7.983705 3.644089 5.645247 41 H 6.574740 4.507936 2.585065 2.257238 3.760232 42 H 8.870146 4.503351 2.589304 5.987577 6.112587 43 H 7.361776 2.554357 4.505542 5.760994 5.447714 44 H 4.216110 2.313096 6.132142 3.359302 2.075484 45 H 3.561620 3.831980 6.762274 2.727467 2.041380 46 H 4.188788 4.608662 5.460670 2.632843 5.183798 47 H 3.423759 4.345711 6.569932 3.947197 5.962662 48 H 4.585761 3.419528 4.884673 3.373182 5.258166 6 7 8 9 10 6 N 0.000000 7 N 2.256576 0.000000 8 N 4.457097 6.439439 0.000000 9 N 9.188681 11.264889 7.629560 0.000000 10 C 1.317300 1.358672 5.743846 9.951993 0.000000 11 C 2.200925 1.318765 5.679608 11.344371 2.087473 12 C 2.436645 3.603294 3.390246 10.055794 3.475088 13 C 3.307430 4.411190 2.977776 10.017807 4.296188 14 C 4.616382 5.897617 2.480019 10.051357 5.731807 15 C 5.752404 6.926954 3.187440 10.384676 6.788475 16 C 4.730826 6.447280 1.299978 8.886283 5.998767 17 C 6.080405 8.093591 2.303070 7.748099 7.394437 18 C 5.279707 7.400887 1.381924 6.857163 6.579323 19 C 8.260058 10.394478 6.488945 1.157236 9.108168 20 C 5.660211 7.890963 2.467844 5.383404 6.874941 21 C 6.564539 8.815235 3.729971 4.824763 7.737980 22 C 7.283367 9.530214 4.874955 3.503679 8.347659 23 C 7.206240 9.406803 5.086997 2.591358 8.174666 24 C 6.389949 8.543471 4.254804 3.506846 7.358072 25 C 5.564608 7.745888 2.876577 4.827889 6.666817 26 C 4.039623 4.372625 4.433496 11.353237 4.668215 27 C 4.409763 4.464167 5.193295 11.526409 4.784100 28 C 5.495204 5.044083 6.538243 12.840743 5.635921 29 C 6.190261 5.518224 7.208577 13.926291 6.319102 30 C 5.934415 5.441986 6.686416 13.793200 6.232862 31 C 4.927402 4.889792 5.362036 12.571157 5.457216 32 H 2.098084 2.150936 6.361868 9.653320 1.080926 33 H 3.229557 2.145441 6.175529 12.289189 3.146545 34 H 3.222487 4.991942 1.936957 8.162186 4.351637 35 H 5.086268 6.134012 3.317253 10.939425 6.144792 36 H 6.956390 8.993958 3.345253 7.697791 8.256878 37 H 6.931025 9.141559 4.065844 5.628088 8.131888 38 H 8.110651 10.341347 5.831328 3.484370 9.144710 39 H 6.646948 8.683285 4.895078 3.490380 7.492777 40 H 5.156548 7.227369 2.532640 5.641313 6.233811 41 H 4.196191 4.515722 4.944538 10.725448 4.576357 42 H 7.136448 6.242964 8.280686 14.927465 7.143715 43 H 6.730374 6.120957 7.441776 14.701223 7.005369 44 H 3.261695 3.964393 4.102366 10.986815 4.122524 45 H 2.514737 4.181828 2.788628 9.234546 3.743238 46 H 5.657484 6.954446 3.014562 9.671342 6.673757 47 H 6.649406 7.917930 3.480478 10.561019 7.748365 48 H 6.097211 6.934764 4.193786 11.350997 6.992253 11 12 13 14 15 11 C 0.000000 12 C 2.528519 0.000000 13 C 3.381370 1.552434 0.000000 14 C 4.797954 2.547698 1.564247 0.000000 15 C 5.884709 3.920326 2.562173 1.535081 0.000000 16 C 5.473860 2.993430 2.531099 1.507517 2.483130 17 C 7.273149 4.839706 4.836005 3.917855 4.664257 18 C 6.712842 4.422425 4.287090 3.675576 4.355150 19 C 10.388098 8.984211 8.938505 8.924833 9.287064 20 C 7.419093 5.396140 5.298641 4.940931 5.496111 21 C 8.405461 6.431746 6.536544 6.146423 6.780821 22 C 9.277868 7.506562 7.601505 7.344147 7.899488 23 C 9.270996 7.693701 7.635341 7.543080 7.951300 24 C 8.386221 6.854167 6.610301 6.604744 6.896103 25 C 7.416707 5.661946 5.358365 5.244845 5.584785 26 C 3.302398 2.515060 1.525395 2.536770 2.986290 27 C 3.703116 3.578245 2.536046 3.624890 3.662014 28 C 4.365642 4.714420 3.806005 4.766330 4.644998 29 C 4.686747 5.074836 4.347935 5.117045 5.072624 30 C 4.372581 4.389482 3.844292 4.411783 4.605335 31 C 3.686149 3.109305 2.557283 3.115642 3.585874 32 H 3.130890 4.461304 5.222933 6.635363 7.641845 33 H 1.080261 2.864448 3.582767 4.873245 5.900359 34 H 4.360876 2.651463 1.929259 2.496492 3.113616 35 H 4.914762 2.734345 2.164320 1.091752 2.152396 36 H 8.202049 5.802340 5.895920 4.953522 5.659674 37 H 8.651842 6.583657 6.824695 6.308012 7.051236 38 H 10.115113 8.365617 8.561041 8.273028 8.876053 39 H 8.628634 7.308110 6.951526 7.081539 7.240646 40 H 6.865041 5.175756 4.645179 4.623925 4.816057 41 H 3.981784 3.820966 2.732750 3.872589 3.829828 42 H 5.516859 6.121597 5.430769 6.167151 6.035042 43 H 5.026937 5.068206 4.689798 5.080923 5.310030 44 H 2.733614 1.089592 2.185133 2.818235 4.222942 45 H 3.301627 1.088972 2.177340 2.739495 4.189614 46 H 6.062838 4.228681 2.784374 2.168804 1.091121 47 H 6.839776 4.714202 3.512474 2.171698 1.091859 48 H 5.861469 4.237470 2.830609 2.175877 1.091325 16 17 18 19 20 16 C 0.000000 17 C 2.433065 0.000000 18 C 2.228921 1.363410 0.000000 19 C 7.737996 6.604977 5.699949 0.000000 20 C 3.598719 2.533097 1.473856 4.226181 0.000000 21 C 4.718264 3.027362 2.501247 3.716393 1.399145 22 C 5.973614 4.402174 3.771998 2.451772 2.418958 23 C 6.320283 5.195911 4.265831 1.434129 2.792053 24 C 5.542334 4.933170 3.763398 2.452428 2.418925 25 C 4.160903 3.753584 2.487380 3.717627 1.398428 26 C 3.872100 6.262269 5.770442 10.302053 6.777673 27 C 4.879582 7.249162 6.567816 10.539582 7.384818 28 C 6.128645 8.535772 7.915504 11.874065 8.761028 29 C 6.576626 8.994221 8.559091 12.920289 9.555904 30 C 5.870524 8.225215 7.969676 12.736812 9.102235 31 C 4.532029 6.868915 6.619990 11.494661 7.775221 32 H 6.781101 7.990359 7.088114 8.902695 7.173328 33 H 5.755503 7.689679 7.261446 11.303425 8.115670 34 H 2.451657 4.202544 3.189383 7.104670 3.793630 35 H 2.119318 4.264111 4.330908 9.799593 5.703137 36 H 3.491331 1.079269 2.204418 6.594861 2.931600 37 H 4.821222 2.742816 2.724249 4.581434 2.158389 38 H 6.859780 5.066636 4.644701 2.672114 3.401621 39 H 6.184341 5.870243 4.632184 2.673559 3.401559 40 H 3.784016 4.021814 2.687001 4.590448 2.148172 41 H 4.902708 7.151006 6.295927 9.781563 6.925829 42 H 7.639720 10.059075 9.634003 13.937095 10.624856 43 H 6.510533 8.781334 8.666222 13.626726 9.874231 44 H 3.410116 5.199317 5.046997 9.899357 6.161182 45 H 2.587704 3.991986 3.586817 8.149980 4.521994 46 H 2.770900 4.793279 4.205329 8.610573 5.112621 47 H 2.687424 4.461524 4.394791 9.454671 5.593164 48 H 3.437975 5.697677 5.411392 10.268703 6.544527 21 22 23 24 25 21 C 0.000000 22 C 1.383551 0.000000 23 C 2.405645 1.398243 0.000000 24 C 2.784359 2.421989 1.397338 0.000000 25 C 2.410395 2.784638 2.405812 1.384472 0.000000 26 C 8.044211 9.084135 9.038223 7.935577 6.727560 27 C 8.710911 9.618357 9.374183 8.158531 7.075286 28 C 10.090547 10.999206 10.731904 9.494643 8.434421 29 C 10.848898 11.856917 11.715473 10.532767 9.391447 30 C 10.329556 11.436901 11.457421 10.369159 9.139617 31 C 8.977209 10.107364 10.187717 9.151067 7.890878 32 H 7.944837 8.387438 8.111808 7.350571 6.850104 33 H 9.130597 10.087309 10.136095 9.232992 8.183491 34 H 5.114220 6.004613 5.849712 4.740050 3.554949 35 H 6.796141 8.065233 8.394810 7.545000 6.172466 36 H 2.928327 4.244940 5.258401 5.269396 4.273707 37 H 1.083894 2.131783 3.383433 3.868041 3.397193 38 H 2.145131 1.083659 2.154918 3.403377 3.868271 39 H 3.868122 3.403631 2.154177 1.083771 2.145954 40 H 3.391000 3.867392 3.388098 2.140587 1.082773 41 H 8.269751 9.062596 8.687322 7.419779 6.438037 42 H 11.925001 12.922147 12.751960 11.548555 10.428815 43 H 11.054968 12.214671 12.318436 11.276246 10.013852 44 H 7.119285 8.271956 8.579672 7.806886 6.576942 45 H 5.453600 6.547603 6.841755 6.127639 4.945501 46 H 6.464796 7.455778 7.337778 6.186091 4.953894 47 H 6.785745 7.945577 8.103485 7.144046 5.829837 48 H 7.843207 8.949827 8.954755 7.849629 6.565537 26 27 28 29 30 26 C 0.000000 27 C 1.392567 0.000000 28 C 2.402641 1.383729 0.000000 29 C 2.822623 2.427012 1.383193 0.000000 30 C 2.441782 2.784533 2.377985 1.388931 0.000000 31 C 1.392563 2.374657 2.713909 2.389065 1.382183 32 H 5.640810 5.622027 6.448409 7.220403 7.237319 33 H 3.138543 3.629241 4.033487 4.047495 3.604493 34 H 3.200009 3.616983 4.999569 5.880147 5.635896 35 H 2.767788 4.047355 4.999958 5.053733 4.097036 36 H 7.317447 8.325089 9.606537 10.035323 9.222904 37 H 8.344327 9.151578 10.517569 11.162384 10.518959 38 H 10.060630 10.640336 12.023355 12.851638 12.385505 39 H 8.158518 8.197624 9.480731 10.611167 10.588893 40 H 5.911026 6.142755 7.479250 8.485120 8.325138 41 H 2.145675 1.081298 2.143991 3.400204 3.865708 42 H 3.905508 3.401099 2.143659 1.083155 2.163295 43 H 3.407265 3.867260 3.376076 2.163518 1.083338 44 H 2.736121 3.978752 4.911140 4.968835 4.039447 45 H 3.460383 4.485273 5.705064 6.127299 5.424337 46 H 3.305123 3.642391 4.713457 5.408058 5.185619 47 H 3.997277 4.723989 5.626845 5.936403 5.373851 48 H 2.655167 3.194782 3.919648 4.211046 3.809681 31 32 33 34 35 31 C 0.000000 32 H 6.496845 0.000000 33 H 3.116198 4.160867 0.000000 34 H 4.434048 4.982955 4.940790 0.000000 35 H 2.827473 7.122030 4.789645 3.491556 0.000000 36 H 7.869331 8.803375 8.624679 5.242416 5.208307 37 H 9.144306 8.404671 9.313096 5.639816 6.804353 38 H 11.040251 9.141665 10.929039 7.025398 8.931120 39 H 9.446832 7.397179 9.499481 5.026665 8.084795 40 H 7.135155 6.485166 7.591927 2.777416 5.635502 41 H 3.363285 5.271763 4.179565 3.182193 4.532739 42 H 3.383743 8.001620 4.811962 6.932875 6.060671 43 H 2.132556 8.030091 4.123141 6.553839 4.562439 44 H 2.802858 5.158486 2.698076 3.636614 2.560058 45 H 4.101134 4.592020 3.792913 2.549491 3.018333 46 H 4.213048 7.421360 6.229757 2.700125 3.059101 47 H 4.399137 8.598055 6.825332 3.920336 2.512749 48 H 3.027999 7.890557 5.714119 3.787001 2.473287 36 37 38 39 40 36 H 0.000000 37 H 2.317291 0.000000 38 H 4.707949 2.456410 0.000000 39 H 6.280773 4.951774 4.297881 0.000000 40 H 4.743008 4.292463 4.951034 2.470361 0.000000 41 H 8.226902 8.821272 10.106324 7.356719 5.460826 42 H 11.096169 12.244360 13.922256 11.585673 9.502080 43 H 9.730446 11.160901 13.131888 11.548620 9.241241 44 H 6.097636 7.131319 9.077969 8.318234 6.134779 45 H 4.901184 5.554762 7.363456 6.694874 4.633999 46 H 5.799797 6.893162 8.479319 6.414589 4.076786 47 H 5.346875 6.964079 8.872903 7.565520 5.175030 48 H 6.689615 8.114459 9.936405 8.119295 5.732462 41 42 43 44 45 41 H 0.000000 42 H 4.282309 0.000000 43 H 4.948539 2.524896 0.000000 44 H 4.466958 5.967678 4.516399 0.000000 45 H 4.565877 7.184870 6.071652 1.769903 0.000000 46 H 3.500136 6.360533 6.014026 4.765040 4.425665 47 H 4.907051 6.848419 5.943774 4.909800 4.837269 48 H 3.575658 5.106509 4.496643 4.404021 4.742696 46 47 48 46 H 0.000000 47 H 1.773563 0.000000 48 H 1.772192 1.768289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296839 0.0722725 0.0652858 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.6832200560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.024022 -0.000600 -0.001416 Rot= 1.000000 -0.000161 -0.000353 0.000656 Ang= -0.09 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2378 2268. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 202. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76879729 A.U. after 11 cycles NFock= 11 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 -0.000229172 0.000535237 -0.000113117 2 9 -0.000236407 0.000351025 0.000293838 3 9 -0.000891885 0.000274041 0.000460966 4 8 -0.001316732 0.000375995 0.000107285 5 7 -0.000261062 -0.001008866 0.000871263 6 7 -0.000210886 -0.000605938 0.000293223 7 7 -0.000867657 -0.000169003 -0.000363295 8 7 -0.000205958 0.000477885 0.000402872 9 7 -0.000313006 0.000319109 -0.000384340 10 6 -0.000990050 0.000179280 -0.000597291 11 6 0.001455931 0.000995479 0.000188118 12 6 0.000955887 0.000053389 -0.000303985 13 6 0.000481800 -0.000212710 0.000106914 14 6 0.000323645 0.000097739 0.000191481 15 6 -0.000059304 -0.000145371 0.000149434 16 6 0.000180862 -0.000436747 -0.000293354 17 6 -0.000048203 -0.000119933 -0.000154102 18 6 0.000347632 -0.000030000 -0.000107027 19 6 0.000482790 -0.000578681 0.000704922 20 6 0.000197245 -0.000002264 0.000014370 21 6 0.000321391 -0.000206253 -0.000471607 22 6 0.000173006 0.000004242 -0.000620525 23 6 0.000186668 0.000029682 0.000077124 24 6 -0.000667883 0.000230905 0.000386789 25 6 -0.000385962 0.000115863 0.000133264 26 6 -0.000050843 -0.000112360 -0.000368226 27 6 -0.000082976 0.000027186 0.000205433 28 6 0.000928822 -0.000198563 -0.000618879 29 6 0.000044518 -0.000067969 -0.000017850 30 6 0.000028941 -0.000047228 0.000103803 31 6 0.000269952 0.000101088 -0.000145195 32 1 -0.000109275 -0.000016415 -0.000068451 33 1 0.000116490 0.000040221 -0.000230597 34 1 0.000682714 -0.000270551 -0.000335742 35 1 -0.000087587 0.000117071 -0.000052990 36 1 0.000077413 -0.000047320 -0.000066686 37 1 -0.000104492 0.000135100 -0.000064698 38 1 0.000218382 -0.000089449 0.000045857 39 1 0.000038873 -0.000011119 0.000193171 40 1 -0.000162884 0.000154053 -0.000090872 41 1 0.000000590 0.000072118 0.000139987 42 1 0.000109043 -0.000048339 0.000046240 43 1 -0.000088907 0.000006466 0.000076682 44 1 -0.000303791 0.000199936 -0.000349761 45 1 -0.000012722 -0.000259115 0.000451816 46 1 0.000114611 0.000088270 0.000005816 47 1 -0.000072380 -0.000190766 0.000033309 48 1 0.000022814 -0.000106420 0.000134613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455931 RMS 0.000373831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532850 RMS 0.000281195 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= -9.11D-05 DEPred=-1.57D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.5227D-01 4.7319D-01 Trust test= 5.81D-01 RLast= 1.58D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00468 0.00617 0.00810 Eigenvalues --- 0.01101 0.01114 0.01222 0.01515 0.01601 Eigenvalues --- 0.01653 0.01679 0.01749 0.01811 0.01818 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 0.02564 0.02600 0.04194 0.04481 Eigenvalues --- 0.04919 0.05368 0.05394 0.05558 0.05607 Eigenvalues --- 0.05876 0.06589 0.07272 0.09591 0.12657 Eigenvalues --- 0.15521 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 0.16305 0.16563 Eigenvalues --- 0.17684 0.18987 0.20277 0.21885 0.22045 Eigenvalues --- 0.22327 0.22703 0.23204 0.23524 0.23680 Eigenvalues --- 0.23736 0.24322 0.24625 0.24920 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25151 Eigenvalues --- 0.26304 0.27171 0.27938 0.28968 0.29107 Eigenvalues --- 0.30594 0.31110 0.32975 0.34014 0.34555 Eigenvalues --- 0.34653 0.34712 0.34819 0.34898 0.35185 Eigenvalues --- 0.35446 0.35499 0.35534 0.35546 0.35579 Eigenvalues --- 0.35620 0.35655 0.35845 0.35941 0.36030 Eigenvalues --- 0.36141 0.38874 0.40425 0.42182 0.42793 Eigenvalues --- 0.43310 0.43377 0.44259 0.46062 0.46676 Eigenvalues --- 0.46875 0.47091 0.47184 0.47394 0.47470 Eigenvalues --- 0.48264 0.48494 0.48642 0.50162 0.51764 Eigenvalues --- 0.52095 0.53242 0.54055 0.56140 0.60189 Eigenvalues --- 0.63540 0.64982 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.27078196D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32943 0.21506 0.45036 0.00515 Iteration 1 RMS(Cart)= 0.03137503 RMS(Int)= 0.00010340 Iteration 2 RMS(Cart)= 0.00028002 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28118 -0.00000 0.00146 -0.00088 0.00058 3.28176 R2 3.24815 0.00019 0.00035 0.00016 0.00052 3.24867 R3 2.56557 0.00044 0.00063 0.00002 0.00065 2.56622 R4 2.54219 -0.00104 -0.00215 0.00037 -0.00178 2.54041 R5 2.65736 -0.00062 -0.00195 0.00042 -0.00154 2.65583 R6 1.84487 -0.00029 -0.00176 0.00075 -0.00101 1.84386 R7 2.55599 -0.00064 0.00012 -0.00071 -0.00059 2.55541 R8 2.53999 0.00091 0.00131 0.00017 0.00148 2.54146 R9 2.73747 -0.00105 -0.00220 0.00012 -0.00208 2.73539 R10 2.48934 -0.00003 -0.00014 0.00002 -0.00012 2.48922 R11 2.56752 -0.00016 -0.00014 -0.00008 -0.00022 2.56730 R12 2.49210 -0.00153 -0.00143 -0.00050 -0.00193 2.49017 R13 2.45660 -0.00027 -0.00083 0.00033 -0.00051 2.45609 R14 2.61146 -0.00047 -0.00037 -0.00014 -0.00051 2.61095 R15 2.18686 -0.00058 -0.00025 -0.00005 -0.00030 2.18656 R16 2.04265 -0.00013 -0.00003 -0.00020 -0.00023 2.04242 R17 2.04140 0.00011 0.00023 -0.00002 0.00021 2.04161 R18 2.93368 -0.00053 -0.00005 -0.00041 -0.00046 2.93321 R19 2.05903 0.00044 0.00039 0.00031 0.00070 2.05973 R20 2.05786 0.00050 0.00054 0.00004 0.00058 2.05844 R21 2.95600 -0.00047 -0.00125 0.00070 -0.00055 2.95545 R22 2.88258 -0.00006 0.00075 -0.00084 -0.00008 2.88249 R23 2.90088 0.00008 -0.00011 0.00014 0.00003 2.90091 R24 2.84880 -0.00054 -0.00107 0.00024 -0.00083 2.84796 R25 2.06311 0.00015 0.00035 -0.00003 0.00032 2.06343 R26 2.06192 0.00004 -0.00009 0.00002 -0.00007 2.06185 R27 2.06332 0.00017 0.00011 0.00016 0.00027 2.06359 R28 2.06230 -0.00016 0.00002 -0.00013 -0.00010 2.06220 R29 2.57647 0.00011 0.00018 -0.00006 0.00013 2.57660 R30 2.03952 -0.00008 -0.00004 -0.00010 -0.00014 2.03938 R31 2.78519 -0.00010 -0.00023 0.00012 -0.00011 2.78507 R32 2.71011 0.00042 0.00027 0.00030 0.00057 2.71068 R33 2.64400 -0.00050 -0.00039 -0.00025 -0.00065 2.64335 R34 2.64265 -0.00068 -0.00038 -0.00041 -0.00079 2.64185 R35 2.61453 0.00015 -0.00016 0.00023 0.00007 2.61461 R36 2.04826 0.00011 0.00022 0.00001 0.00023 2.04850 R37 2.64230 -0.00049 -0.00016 -0.00040 -0.00056 2.64174 R38 2.04782 0.00001 0.00013 -0.00006 0.00007 2.04789 R39 2.64059 -0.00035 -0.00020 -0.00024 -0.00044 2.64014 R40 2.61627 0.00022 -0.00014 0.00028 0.00014 2.61641 R41 2.04803 -0.00003 0.00012 -0.00011 0.00000 2.04803 R42 2.04614 0.00007 0.00007 0.00000 0.00008 2.04622 R43 2.63157 -0.00022 0.00001 -0.00026 -0.00025 2.63132 R44 2.63156 -0.00001 -0.00007 0.00006 -0.00001 2.63155 R45 2.61487 0.00006 0.00037 -0.00019 0.00019 2.61505 R46 2.04336 0.00002 -0.00005 0.00009 0.00005 2.04341 R47 2.61386 -0.00008 0.00025 -0.00018 0.00007 2.61393 R48 2.62470 0.00018 -0.00010 0.00022 0.00012 2.62482 R49 2.04687 -0.00005 0.00003 -0.00007 -0.00004 2.04682 R50 2.61195 -0.00012 -0.00015 -0.00001 -0.00016 2.61179 R51 2.04721 0.00004 0.00006 0.00001 0.00007 2.04729 A1 1.56251 -0.00033 -0.00069 -0.00003 -0.00072 1.56179 A2 1.86322 0.00138 0.00302 0.00078 0.00381 1.86703 A3 1.90947 0.00024 -0.00094 0.00132 0.00038 1.90985 A4 2.10919 -0.00030 -0.00156 -0.00008 -0.00164 2.10755 A5 2.26399 0.00007 0.00238 -0.00116 0.00123 2.26522 A6 1.79141 -0.00082 0.00105 -0.00254 -0.00149 1.78992 A7 1.78805 -0.00029 0.00127 -0.00200 -0.00074 1.78731 A8 1.96153 0.00010 -0.00047 0.00060 0.00012 1.96165 A9 2.00654 0.00079 -0.00118 0.00284 0.00166 2.00820 A10 2.12482 -0.00040 0.00078 -0.00154 -0.00076 2.12406 A11 2.15179 -0.00040 0.00041 -0.00130 -0.00089 2.15091 A12 1.92931 0.00007 -0.00019 0.00038 0.00018 1.92949 A13 2.14509 0.00014 -0.00022 0.00058 0.00036 2.14545 A14 2.20873 -0.00021 0.00043 -0.00096 -0.00053 2.20820 A15 1.96737 0.00037 -0.00102 0.00146 0.00045 1.96781 A16 1.90047 0.00001 0.00220 -0.00086 0.00134 1.90181 A17 1.85443 -0.00016 -0.00026 -0.00086 -0.00112 1.85331 A18 1.92631 -0.00024 -0.00156 0.00042 -0.00115 1.92516 A19 1.91624 -0.00014 0.00067 -0.00089 -0.00022 1.91602 A20 1.89657 0.00016 0.00007 0.00067 0.00075 1.89732 A21 1.91688 0.00044 0.00146 -0.00039 0.00107 1.91795 A22 1.92562 -0.00007 -0.00327 0.00255 -0.00072 1.92490 A23 1.86772 -0.00033 0.00083 -0.00167 -0.00083 1.86689 A24 1.91389 -0.00066 -0.00071 0.00025 -0.00045 1.91344 A25 1.91286 -0.00005 -0.00046 0.00005 -0.00041 1.91245 A26 1.92641 0.00069 0.00220 -0.00085 0.00135 1.92776 A27 1.94633 0.00034 -0.00081 0.00074 -0.00007 1.94626 A28 1.93659 -0.00057 -0.00432 0.00262 -0.00170 1.93490 A29 1.88189 0.00009 0.00191 -0.00124 0.00066 1.88255 A30 1.90928 0.00012 0.00039 -0.00076 -0.00036 1.90892 A31 1.90025 0.00003 0.00208 -0.00058 0.00150 1.90175 A32 1.88809 -0.00001 0.00092 -0.00088 0.00004 1.88813 A33 1.92334 -0.00020 -0.00131 0.00023 -0.00109 1.92226 A34 1.92658 0.00014 0.00077 0.00018 0.00095 1.92753 A35 1.93292 0.00010 0.00017 -0.00013 0.00004 1.93296 A36 1.89668 0.00001 0.00046 -0.00015 0.00031 1.89699 A37 1.89521 -0.00001 -0.00038 -0.00018 -0.00056 1.89466 A38 1.88816 -0.00005 0.00032 0.00004 0.00035 1.88852 A39 1.98216 0.00023 0.00063 -0.00019 0.00045 1.98261 A40 2.13739 -0.00016 -0.00096 0.00027 -0.00067 2.13672 A41 2.16304 -0.00006 0.00057 -0.00018 0.00040 2.16344 A42 1.92798 0.00015 -0.00006 0.00043 0.00038 1.92836 A43 2.11060 -0.00002 0.00082 -0.00043 0.00039 2.11099 A44 2.24436 -0.00013 -0.00076 0.00002 -0.00075 2.24361 A45 1.99050 -0.00014 0.00060 -0.00082 -0.00022 1.99028 A46 2.08634 -0.00012 -0.00066 0.00045 -0.00021 2.08614 A47 2.20626 0.00026 0.00005 0.00036 0.00041 2.20667 A48 2.11248 0.00024 0.00065 -0.00002 0.00063 2.11311 A49 2.09387 -0.00005 -0.00040 0.00032 -0.00008 2.09379 A50 2.07684 -0.00019 -0.00025 -0.00030 -0.00056 2.07628 A51 2.10749 0.00014 0.00013 0.00020 0.00033 2.10783 A52 2.09809 -0.00020 -0.00050 -0.00022 -0.00072 2.09737 A53 2.07747 0.00006 0.00035 0.00002 0.00037 2.07784 A54 2.08941 0.00024 0.00055 0.00016 0.00071 2.09012 A55 2.09970 0.00012 0.00056 0.00014 0.00070 2.10040 A56 2.09403 -0.00037 -0.00111 -0.00030 -0.00141 2.09263 A57 2.09270 0.00020 0.00038 0.00016 0.00054 2.09324 A58 2.09473 0.00036 0.00074 0.00022 0.00096 2.09569 A59 2.09575 -0.00056 -0.00112 -0.00039 -0.00150 2.09425 A60 2.08964 0.00038 0.00086 0.00026 0.00112 2.09076 A61 2.09400 -0.00039 -0.00113 -0.00029 -0.00142 2.09258 A62 2.09954 0.00000 0.00027 0.00003 0.00030 2.09984 A63 2.10719 -0.00002 -0.00018 0.00007 -0.00011 2.10709 A64 2.08393 -0.00022 -0.00096 -0.00001 -0.00096 2.08296 A65 2.09204 0.00024 0.00114 -0.00007 0.00107 2.09311 A66 2.10564 -0.00027 0.00013 -0.00090 -0.00077 2.10487 A67 2.13551 0.00006 -0.00033 0.00057 0.00024 2.13575 A68 2.04196 0.00021 0.00016 0.00031 0.00047 2.04243 A69 2.09194 -0.00003 0.00026 -0.00020 0.00005 2.09199 A70 2.09045 -0.00011 -0.00082 0.00012 -0.00070 2.08975 A71 2.10080 0.00013 0.00057 0.00008 0.00065 2.10144 A72 2.06888 0.00016 0.00088 -0.00021 0.00067 2.06955 A73 2.07450 -0.00007 -0.00006 -0.00006 -0.00012 2.07439 A74 2.13980 -0.00009 -0.00082 0.00026 -0.00056 2.13924 A75 2.06203 0.00006 0.00062 -0.00017 0.00045 2.06247 A76 2.09849 -0.00015 -0.00123 0.00026 -0.00098 2.09752 A77 2.12267 0.00009 0.00062 -0.00009 0.00053 2.12320 A78 2.07892 0.00000 -0.00011 0.00009 -0.00002 2.07890 A79 2.12279 0.00011 0.00069 -0.00009 0.00061 2.12339 A80 2.08148 -0.00011 -0.00059 -0.00000 -0.00059 2.08089 A81 2.07841 0.00010 0.00018 0.00024 0.00042 2.07883 A82 2.05304 0.00005 -0.00007 0.00003 -0.00003 2.05301 A83 2.15173 -0.00015 -0.00011 -0.00028 -0.00039 2.15133 A84 3.13904 0.00011 0.00105 0.00143 0.00248 3.14153 A85 3.14605 -0.00018 -0.00267 -0.00051 -0.00318 3.14287 D1 0.00413 -0.00023 -0.00377 -0.00047 -0.00424 -0.00011 D2 3.11002 0.00002 0.00520 -0.00375 0.00145 3.11148 D3 0.00397 0.00019 0.00233 0.00097 0.00330 0.00727 D4 -3.11555 0.00009 0.00221 0.00010 0.00231 -3.11324 D5 1.24291 -0.00014 -0.01958 0.00665 -0.01293 1.22999 D6 -0.86885 0.00044 -0.01754 0.00495 -0.01259 -0.88144 D7 -2.96515 -0.00015 -0.01884 0.00553 -0.01331 -2.97846 D8 0.00152 0.00005 0.00102 -0.00013 0.00088 0.00240 D9 3.11092 0.00007 -0.00230 0.00238 0.00007 3.11099 D10 -0.00310 -0.00002 -0.00064 -0.00006 -0.00069 -0.00379 D11 -3.13369 -0.00010 -0.00273 0.00040 -0.00233 -3.13602 D12 -3.10876 -0.00004 0.00319 -0.00290 0.00029 -3.10847 D13 0.04383 -0.00011 0.00110 -0.00245 -0.00135 0.04249 D14 -1.57764 -0.00001 -0.00440 0.00234 -0.00206 -1.57970 D15 2.56179 0.00004 -0.00329 0.00144 -0.00185 2.55993 D16 0.52190 -0.00007 -0.00434 0.00154 -0.00280 0.51910 D17 1.52447 0.00002 -0.00858 0.00548 -0.00310 1.52138 D18 -0.61928 0.00006 -0.00747 0.00458 -0.00289 -0.62217 D19 -2.65917 -0.00005 -0.00852 0.00468 -0.00384 -2.66301 D20 0.00049 -0.00006 -0.00111 0.00029 -0.00083 -0.00033 D21 3.13404 0.00000 -0.00032 0.00027 -0.00005 3.13400 D22 -0.00228 0.00004 0.00075 -0.00032 0.00043 -0.00185 D23 -3.13569 -0.00002 -0.00006 -0.00031 -0.00036 -3.13605 D24 0.00314 -0.00001 -0.00004 0.00021 0.00017 0.00331 D25 3.13323 0.00007 0.00215 -0.00025 0.00189 3.13512 D26 -0.01103 0.00020 0.00411 -0.00016 0.00395 -0.00708 D27 -3.11632 -0.00005 -0.00499 0.00317 -0.00182 -3.11814 D28 0.01437 -0.00005 -0.00228 0.00093 -0.00134 0.01303 D29 -3.14015 -0.00007 -0.00255 0.00044 -0.00210 3.14094 D30 0.91554 -0.00011 -0.00149 -0.01174 -0.01323 0.90231 D31 3.03435 -0.00034 -0.00507 -0.00866 -0.01373 3.02061 D32 -1.13161 0.00006 -0.00309 -0.00952 -0.01260 -1.14422 D33 3.04478 -0.00001 -0.00050 -0.01152 -0.01203 3.03275 D34 -1.11960 -0.00024 -0.00408 -0.00845 -0.01253 -1.13213 D35 0.99763 0.00016 -0.00210 -0.00931 -0.01140 0.98622 D36 -1.14812 -0.00005 -0.00097 -0.01099 -0.01196 -1.16008 D37 0.97070 -0.00028 -0.00454 -0.00792 -0.01246 0.95823 D38 3.08792 0.00012 -0.00256 -0.00877 -0.01134 3.07659 D39 -1.06830 0.00043 0.02061 0.00246 0.02307 -1.04523 D40 1.06490 0.00042 0.01752 0.00385 0.02137 1.08627 D41 3.12964 0.00014 0.01733 0.00352 0.02085 -3.13269 D42 3.10134 0.00035 0.02135 0.00115 0.02250 3.12384 D43 -1.04864 0.00034 0.01826 0.00254 0.02080 -1.02785 D44 1.01610 0.00006 0.01806 0.00221 0.02028 1.03637 D45 0.99229 0.00040 0.02097 0.00146 0.02243 1.01473 D46 3.12549 0.00039 0.01788 0.00285 0.02073 -3.13696 D47 -1.09295 0.00011 0.01769 0.00252 0.02021 -1.07274 D48 -0.02174 0.00003 0.00345 0.00805 0.01150 -0.01024 D49 3.13372 0.00019 0.00595 0.01007 0.01602 -3.13344 D50 2.05599 0.00034 0.00542 0.00666 0.01207 2.06806 D51 -1.07174 0.00050 0.00792 0.00868 0.01660 -1.05514 D52 -2.11753 -0.00008 0.00564 0.00647 0.01211 -2.10542 D53 1.03793 0.00008 0.00814 0.00849 0.01663 1.05456 D54 1.00747 -0.00030 -0.00605 0.00054 -0.00550 1.00197 D55 3.10260 -0.00032 -0.00583 0.00061 -0.00521 3.09739 D56 -1.08991 -0.00022 -0.00483 0.00070 -0.00413 -1.09403 D57 -1.14138 0.00010 -0.00030 -0.00275 -0.00305 -1.14444 D58 0.95375 0.00009 -0.00008 -0.00268 -0.00276 0.95098 D59 3.04442 0.00018 0.00092 -0.00260 -0.00168 3.04275 D60 3.08180 0.00003 -0.00285 -0.00091 -0.00377 3.07803 D61 -1.10625 0.00001 -0.00263 -0.00084 -0.00348 -1.10973 D62 0.98442 0.00011 -0.00163 -0.00076 -0.00239 0.98203 D63 2.39613 -0.00019 -0.00077 -0.00373 -0.00450 2.39163 D64 -0.78490 0.00009 0.00913 -0.00735 0.00179 -0.78311 D65 -1.73244 -0.00006 -0.00442 -0.00155 -0.00597 -1.73841 D66 1.36972 0.00022 0.00549 -0.00517 0.00032 1.37003 D67 0.33515 0.00004 -0.00117 -0.00319 -0.00435 0.33080 D68 -2.84588 0.00031 0.00874 -0.00681 0.00194 -2.84394 D69 -0.01097 -0.00012 -0.00060 -0.00127 -0.00187 -0.01284 D70 -3.13859 -0.00010 -0.00030 -0.00074 -0.00104 -3.13963 D71 3.10640 -0.00001 -0.00044 -0.00033 -0.00077 3.10564 D72 -0.02121 0.00001 -0.00014 0.00020 0.00006 -0.02115 D73 2.84336 0.00003 -0.00027 0.00079 0.00052 2.84388 D74 -0.30080 0.00003 -0.00063 0.00082 0.00019 -0.30061 D75 -0.31290 0.00000 -0.00057 0.00022 -0.00035 -0.31325 D76 2.82613 0.00000 -0.00093 0.00026 -0.00068 2.82545 D77 3.12803 -0.00001 -0.00091 0.00026 -0.00065 3.12737 D78 -0.03111 -0.00004 -0.00159 0.00005 -0.00154 -0.03265 D79 -0.01102 -0.00001 -0.00055 0.00022 -0.00033 -0.01135 D80 3.11303 -0.00004 -0.00123 0.00001 -0.00122 3.11181 D81 -3.13129 0.00001 0.00093 -0.00018 0.00075 -3.13054 D82 0.00278 0.00004 0.00137 -0.00008 0.00130 0.00408 D83 0.00779 0.00001 0.00058 -0.00015 0.00043 0.00822 D84 -3.14133 0.00003 0.00102 -0.00004 0.00098 -3.14035 D85 0.00669 -0.00001 0.00001 -0.00013 -0.00012 0.00657 D86 3.13926 -0.00001 -0.00008 -0.00022 -0.00030 3.13896 D87 -3.11756 0.00002 0.00069 0.00008 0.00077 -3.11679 D88 0.01501 0.00002 0.00060 -0.00001 0.00059 0.01560 D89 3.13942 0.00002 0.00069 -0.00014 0.00056 3.13998 D90 0.00098 0.00002 0.00051 -0.00004 0.00048 0.00145 D91 0.00682 0.00002 0.00078 -0.00005 0.00073 0.00755 D92 -3.13162 0.00002 0.00060 0.00005 0.00065 -3.13097 D93 3.14059 -0.00001 -0.00067 0.00021 -0.00046 3.14013 D94 0.00225 -0.00003 -0.00085 -0.00000 -0.00086 0.00140 D95 -0.00416 -0.00001 -0.00049 0.00011 -0.00038 -0.00454 D96 3.14069 -0.00003 -0.00067 -0.00011 -0.00078 3.13991 D97 -0.00029 -0.00000 -0.00006 -0.00002 -0.00008 -0.00037 D98 -3.13432 -0.00002 -0.00050 -0.00012 -0.00062 -3.13494 D99 3.13803 0.00001 0.00012 0.00020 0.00032 3.13835 D100 0.00400 -0.00001 -0.00032 0.00010 -0.00022 0.00378 D101 -3.12636 0.00004 0.00080 0.00074 0.00154 -3.12481 D102 0.01346 0.00003 -0.00007 0.00095 0.00089 0.01434 D103 0.00209 -0.00012 -0.00157 -0.00118 -0.00275 -0.00066 D104 -3.14128 -0.00012 -0.00244 -0.00096 -0.00340 3.13850 D105 -0.01337 0.00008 -0.00054 0.00098 0.00044 -0.01293 D106 3.12582 -0.00005 -0.00128 -0.00060 -0.00188 3.12394 D107 -3.14157 0.00024 0.00187 0.00295 0.00482 -3.13675 D108 -0.00239 0.00011 0.00114 0.00136 0.00250 0.00012 D109 3.14077 0.00005 0.00077 0.00053 0.00130 -3.14112 D110 -0.00054 0.00004 0.00103 0.00017 0.00120 0.00066 D111 0.00096 0.00005 0.00165 0.00031 0.00196 0.00292 D112 -3.14035 0.00004 0.00191 -0.00004 0.00187 -3.13848 D113 3.14101 0.00003 0.00032 0.00037 0.00069 -3.14149 D114 -0.00011 -0.00003 -0.00030 -0.00036 -0.00066 -0.00076 D115 -0.00087 0.00005 0.00005 0.00073 0.00078 -0.00009 D116 3.14120 -0.00002 -0.00056 -0.00001 -0.00057 3.14063 D117 0.00063 -0.00005 -0.00052 -0.00057 -0.00108 -0.00046 D118 -3.13993 -0.00008 -0.00053 -0.00108 -0.00161 -3.14154 D119 -3.14145 0.00001 0.00010 0.00018 0.00028 -3.14116 D120 0.00118 -0.00002 0.00009 -0.00033 -0.00024 0.00093 D121 3.14025 -0.00016 -0.00081 -0.00206 -0.00287 3.13738 D122 0.00103 -0.00003 -0.00009 -0.00049 -0.00058 0.00045 D123 -0.00235 -0.00013 -0.00080 -0.00155 -0.00236 -0.00471 D124 -3.14157 0.00000 -0.00008 0.00001 -0.00007 3.14155 Item Value Threshold Converged? Maximum Force 0.001533 0.000002 NO RMS Force 0.000281 0.000001 NO Maximum Displacement 0.124401 0.000006 NO RMS Displacement 0.031408 0.000004 NO Predicted change in Energy=-6.362630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977379 7.908442 6.659167 2 9 0 -2.003773 10.822443 2.830736 3 9 0 2.337408 9.402863 -0.080974 4 8 0 1.089035 8.422342 4.442019 5 7 0 1.132711 11.182767 5.096344 6 7 0 2.125250 10.901471 5.970618 7 7 0 2.743606 12.573027 4.584839 8 7 0 -0.485950 7.382801 6.490252 9 7 0 3.763592 4.272961 12.011353 10 6 0 3.063652 11.758376 5.623874 11 6 0 1.523910 12.177823 4.280535 12 6 0 -0.100536 10.424975 5.107745 13 6 0 -0.055275 9.190722 4.167604 14 6 0 -1.346407 8.330902 4.366718 15 6 0 -1.358108 7.109291 3.437178 16 6 0 -1.470381 7.872068 5.796886 17 6 0 -2.194723 7.217508 8.024976 18 6 0 -0.872328 7.012086 7.763928 19 6 0 2.982395 4.739269 11.296431 20 6 0 0.122675 6.436087 8.686030 21 6 0 -0.118304 6.376323 10.062622 22 6 0 0.813059 5.819043 10.920716 23 6 0 2.013255 5.316047 10.410045 24 6 0 2.269234 5.378841 9.038028 25 6 0 1.328945 5.935210 8.187572 26 6 0 0.057505 9.655442 2.719154 27 6 0 1.163052 9.307834 1.947267 28 6 0 1.259261 9.754376 0.641004 29 6 0 0.290705 10.546819 0.051719 30 6 0 -0.817205 10.901651 0.810621 31 6 0 -0.910497 10.453452 2.114695 32 1 0 4.011195 11.803321 6.141828 33 1 0 0.894031 12.579101 3.499871 34 1 0 0.948209 8.002077 5.311267 35 1 0 -2.207507 8.961148 4.135239 36 1 0 -2.746773 6.986444 8.923036 37 1 0 -1.034921 6.783915 10.473448 38 1 0 0.620303 5.778515 11.986359 39 1 0 3.200882 4.989834 8.643983 40 1 0 1.522427 5.979391 7.123101 41 1 0 1.942704 8.691868 2.373867 42 1 0 0.405922 10.875359 -0.973934 43 1 0 -1.609365 11.519998 0.405854 44 1 0 -0.923299 11.083105 4.828555 45 1 0 -0.247348 10.099338 6.136790 46 1 0 -0.470166 6.498707 3.608104 47 1 0 -2.243959 6.498041 3.621872 48 1 0 -1.370079 7.419585 2.391021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908787 0.000000 3 F 8.712620 5.416559 0.000000 4 O 4.659995 4.233459 4.793466 0.000000 5 N 5.482377 3.885916 5.605709 2.837251 0.000000 6 N 5.955597 5.187864 6.237997 3.091349 1.352263 7 N 7.667519 5.355280 5.655506 4.470591 2.188479 8 N 2.551871 5.246616 7.431892 2.785047 4.359219 9 N 9.343624 12.666568 13.212656 9.036893 10.123454 10 C 7.237947 5.861432 6.214593 4.052779 2.082821 11 C 6.644328 4.047655 5.233062 3.784023 1.344885 12 C 4.125054 2.994171 5.823323 2.422563 1.447508 13 C 4.048557 2.871650 4.880610 1.405403 2.498423 14 C 2.844971 2.999858 5.873802 2.438321 3.848573 15 C 3.693493 3.817349 5.594167 2.953357 5.054723 16 C 1.736632 4.217495 7.168810 2.947724 4.269377 17 C 1.719120 6.325516 9.540566 5.007222 5.947435 18 C 2.540706 6.335248 8.806855 4.107414 5.341421 19 C 8.189431 11.555729 12.313020 8.008296 9.131324 20 C 3.985767 7.618817 9.516678 4.784422 6.036307 21 C 4.701617 8.696157 10.866600 6.102052 7.023593 22 C 6.074027 9.920500 11.670672 6.987620 7.924331 23 C 6.759883 10.193274 11.263597 6.791214 7.964245 24 C 6.291646 9.296336 9.967627 5.637293 7.107329 25 C 4.977358 7.980460 9.022774 4.502504 6.093525 26 C 5.271265 2.371330 3.619733 2.356450 3.023214 27 C 6.426777 3.619853 2.345614 2.648276 3.665103 28 C 7.587811 4.072234 1.344327 4.031254 4.680424 29 C 7.829416 3.614350 2.348455 4.942212 5.153799 30 C 6.916005 2.344159 3.604566 4.792471 4.716844 31 C 5.603686 1.357984 4.058767 3.679670 3.687388 32 H 8.017348 6.935797 6.876556 4.781149 3.124707 33 H 6.839884 3.454106 4.999428 4.266651 2.134348 34 H 4.151606 4.777206 5.741806 0.975729 3.193277 35 H 2.840969 2.282029 6.215128 3.354343 4.125091 36 H 2.455273 7.237614 10.618859 6.070811 6.877725 37 H 4.425658 8.698243 11.385399 6.601043 7.277485 38 H 6.771919 10.777403 12.716323 8.007909 8.771592 39 H 7.115382 9.741745 9.815564 5.822243 7.430713 40 H 4.917797 7.369779 8.017671 3.652950 5.597745 41 H 6.571512 4.508077 2.586029 2.253586 3.777902 42 H 8.860786 4.503880 2.587714 5.984687 6.121355 43 H 7.349742 2.553858 4.505139 5.759120 5.443657 44 H 4.201055 2.286187 6.128532 3.358356 2.075770 45 H 3.539205 3.812860 6.769537 2.733218 2.039831 46 H 4.193143 4.653058 5.470456 2.612833 5.169574 47 H 3.428162 4.402732 6.567951 3.935025 5.960086 48 H 4.586879 3.489178 4.877459 3.355496 5.267283 6 7 8 9 10 6 N 0.000000 7 N 2.257619 0.000000 8 N 4.412417 6.403052 0.000000 9 N 9.116567 11.184121 7.629697 0.000000 10 C 1.317238 1.358557 5.700521 9.865153 0.000000 11 C 2.201605 1.317743 5.649303 11.281338 2.085977 12 C 2.434281 3.602319 3.363732 10.021905 3.472238 13 C 3.306390 4.409967 2.974685 10.014615 4.294331 14 C 4.607898 5.896728 2.479653 10.050842 5.725088 15 C 5.738705 6.927741 3.186963 10.382344 6.778465 16 C 4.704895 6.428512 1.299709 8.886375 5.974176 17 C 6.037726 8.056253 2.302738 7.750038 7.350869 18 C 5.227691 7.355654 1.381654 6.858221 6.526794 19 C 8.189732 10.318442 6.489764 1.157077 9.025097 20 C 5.596734 7.832693 2.467414 5.384530 6.808297 21 C 6.500384 8.751901 3.729609 4.826055 7.667713 22 C 7.215011 9.459738 4.874604 3.505069 8.270271 23 C 7.135687 9.334356 5.087463 2.591505 8.094095 24 C 6.318954 8.474209 4.254182 3.506671 7.279149 25 C 5.496611 7.683850 2.875806 4.828238 6.594772 26 C 4.049713 4.382719 4.436375 11.360069 4.679385 27 C 4.433155 4.485134 5.202276 11.549831 4.809873 28 C 5.520014 5.069705 6.548575 12.868661 5.665760 29 C 6.206827 5.538179 7.215879 13.944715 6.340821 30 C 5.940001 5.451385 6.689562 13.797813 6.241990 31 C 4.927943 4.893535 5.362335 12.569385 5.459947 32 H 2.097483 2.150219 6.315592 9.550861 1.080803 33 H 3.230315 2.144324 6.152094 12.234038 3.145192 34 H 3.197914 4.964346 1.957121 8.168467 4.322338 35 H 5.089819 6.145025 3.316779 10.939210 6.150255 36 H 6.912367 8.954000 3.344676 7.699711 8.210776 37 H 6.871421 9.081123 4.065204 5.629900 8.066098 38 H 8.043550 10.269192 5.831357 3.485339 9.066969 39 H 6.576573 8.613394 4.894648 3.488514 7.413033 40 H 5.091020 7.170083 2.530541 5.641785 6.166014 41 H 4.225197 4.537977 4.955467 10.757487 4.606793 42 H 7.154269 6.264727 8.288997 14.949357 7.167587 43 H 6.730269 6.125451 7.443007 14.699518 7.008683 44 H 3.260514 3.965534 4.079799 10.951603 4.121201 45 H 2.510030 4.180131 2.749806 9.194825 3.738744 46 H 5.630452 6.941160 3.014739 9.669191 6.649460 47 H 6.633008 7.918874 3.478649 10.555806 7.736270 48 H 6.095438 6.949331 4.193654 11.349300 6.995313 11 12 13 14 15 11 C 0.000000 12 C 2.528948 0.000000 13 C 3.380732 1.552191 0.000000 14 C 4.800515 2.546852 1.563955 0.000000 15 C 5.891290 3.919955 2.561884 1.535095 0.000000 16 C 5.459361 2.978041 2.529018 1.507076 2.482470 17 C 7.242499 4.814946 4.832197 3.916904 4.664711 18 C 6.675390 4.393038 4.283407 3.674923 4.355019 19 C 10.328701 8.951623 8.936613 8.925204 9.285733 20 C 7.371525 5.363318 5.294889 4.940140 5.495123 21 C 8.353849 6.398649 6.532691 6.145888 6.780182 22 C 9.221247 7.472610 7.597811 7.343542 7.898230 23 C 9.213812 7.660526 7.632823 7.543108 7.950012 24 C 8.331591 6.821027 6.607179 6.603686 6.893591 25 C 7.367032 5.629098 5.354863 5.243641 5.582559 26 C 3.309178 2.514463 1.525350 2.537685 3.000401 27 C 3.716341 3.582357 2.535337 3.620155 3.661922 28 C 4.380561 4.717046 3.805604 4.764109 4.654641 29 C 4.697217 5.072604 4.347322 5.119535 5.098677 30 C 4.376041 4.382477 3.844106 4.419799 4.644714 31 C 3.686550 3.100838 2.557406 3.125195 3.623911 32 H 3.129098 4.458195 5.221055 6.626658 7.627481 33 H 1.080374 2.866126 3.581643 4.880387 5.915647 34 H 4.339434 2.647966 1.930756 2.503110 3.102962 35 H 4.928649 2.743699 2.164683 1.091919 2.153635 36 H 8.169575 5.777760 5.892125 4.952638 5.660223 37 H 8.601979 6.551425 6.820271 6.307325 7.051200 38 H 10.057206 8.332139 8.557599 8.272941 8.875448 39 H 8.574328 7.276339 6.948956 7.080647 7.237908 40 H 6.819146 5.143821 4.640771 4.621413 4.812503 41 H 3.995329 3.827869 2.730983 3.862642 3.811895 42 H 5.527725 6.119326 5.430112 6.169884 6.062423 43 H 5.026260 5.058005 4.689508 5.091947 5.357834 44 H 2.736341 1.089963 2.184361 2.822575 4.232752 45 H 3.301990 1.089279 2.177193 2.732846 4.178765 46 H 6.056473 4.219139 2.780669 2.168002 1.091086 47 H 6.847671 4.714116 3.512647 2.172505 1.092003 48 H 5.881008 4.245550 2.832292 2.175876 1.091269 16 17 18 19 20 16 C 0.000000 17 C 2.432592 0.000000 18 C 2.228562 1.363478 0.000000 19 C 7.738646 6.606561 5.701155 0.000000 20 C 3.598198 2.533367 1.473798 4.227455 0.000000 21 C 4.718249 3.028384 2.501348 3.717064 1.398802 22 C 5.973495 4.403154 3.772160 2.452161 2.418923 23 C 6.320617 5.197229 4.266741 1.434428 2.793029 24 C 5.541291 4.932939 3.763009 2.453168 2.418551 25 C 4.159691 3.753261 2.486914 3.718760 1.398008 26 C 3.871343 6.258419 5.770760 10.309870 6.780274 27 C 4.880160 7.251391 6.576228 10.563554 7.398666 28 C 6.130021 8.537491 7.924637 11.902043 8.776407 29 C 6.577435 8.990800 8.563010 12.938948 9.564396 30 C 5.870932 8.216896 7.967448 12.742218 9.102017 31 C 4.531616 6.859445 6.615005 11.493945 7.771043 32 H 6.754362 7.942880 7.031069 8.805066 7.099348 33 H 5.746554 7.665746 7.231450 11.252137 8.076377 34 H 2.470285 4.225847 3.210916 7.113791 3.810887 35 H 2.119085 4.262687 4.330003 9.800103 5.702227 36 H 3.490891 1.079195 2.204026 6.595920 2.931347 37 H 4.821196 2.743749 2.723967 4.582216 2.157748 38 H 6.860285 5.068297 4.645274 2.671238 3.401795 39 H 6.183359 5.870115 4.631958 2.673200 3.401289 40 H 3.781267 4.020388 2.685511 4.591960 2.147236 41 H 4.902886 7.157309 6.308632 9.814079 6.945823 42 H 7.640960 10.056023 9.638933 13.958928 10.634955 43 H 6.510755 8.769554 8.660585 13.625975 9.869520 44 H 3.398194 5.174598 5.019184 9.865704 6.129352 45 H 2.563606 3.957582 3.545321 8.110701 4.478275 46 H 2.770798 4.795783 4.206681 8.609656 5.112799 47 H 2.686458 4.461769 4.393431 9.450233 5.590214 48 H 3.437254 5.697571 5.411278 10.268128 6.543907 21 22 23 24 25 21 C 0.000000 22 C 1.383590 0.000000 23 C 2.405916 1.397949 0.000000 24 C 2.783003 2.420483 1.397104 0.000000 25 C 2.409341 2.783830 2.406456 1.384546 0.000000 26 C 8.044256 9.085947 9.044619 7.944133 6.735004 27 C 8.723223 9.634155 9.395522 8.181658 7.095317 28 C 10.103258 11.016280 10.756460 9.522362 8.458225 29 C 10.852580 11.864223 11.731286 10.553498 9.409409 30 C 10.323109 11.432614 11.461214 10.378717 9.148273 31 C 8.967725 10.099227 10.185975 9.153956 7.893633 32 H 7.866237 8.299242 8.018364 7.259224 6.768622 33 H 9.086747 10.038619 10.087375 9.187280 8.142787 34 H 5.133800 6.020782 5.860599 4.745021 3.562306 35 H 6.795584 8.064697 8.394927 7.543970 6.171239 36 H 2.929121 4.245698 5.259210 5.268581 4.272877 37 H 1.084018 2.132148 3.383790 3.866795 3.396085 38 H 2.145619 1.083694 2.153824 3.401672 3.867495 39 H 3.866766 3.401881 2.153101 1.083773 2.146204 40 H 3.389740 3.866625 3.388944 2.141338 1.082813 41 H 8.290143 9.087235 8.716726 7.449417 6.463360 42 H 11.929866 12.931155 12.770452 11.572511 10.449412 43 H 11.042365 12.203742 12.316502 11.281479 10.018914 44 H 7.085003 8.236486 8.546071 7.774996 6.546481 45 H 5.411991 6.506253 6.800802 6.085512 4.902077 46 H 6.465260 7.455394 7.337061 6.184052 4.952359 47 H 6.783545 7.942261 8.099399 7.138366 5.824777 48 H 7.842754 8.948939 8.954137 7.848053 6.564152 26 27 28 29 30 26 C 0.000000 27 C 1.392435 0.000000 28 C 2.402647 1.383827 0.000000 29 C 2.822081 2.426761 1.383230 0.000000 30 C 2.441444 2.784534 2.378387 1.388993 0.000000 31 C 1.392558 2.374885 2.714466 2.389032 1.382098 32 H 5.653295 5.650993 6.483084 7.246397 7.249016 33 H 3.139598 3.630997 4.035540 4.047706 3.601976 34 H 3.200941 3.614922 4.997866 5.879699 5.637378 35 H 2.760004 4.033371 4.985717 5.042871 4.092868 36 H 7.312707 8.326881 9.607383 10.030095 9.212131 37 H 8.340752 9.159532 10.524442 11.159263 10.505873 38 H 10.061233 10.655236 12.038805 12.856165 12.377806 39 H 8.170210 8.224591 9.514117 10.638431 10.604535 40 H 5.920651 6.164167 7.505821 8.507819 8.339660 41 H 2.145151 1.081323 2.144488 3.400340 3.865744 42 H 3.904931 3.400557 2.143085 1.083133 2.163647 43 H 3.406813 3.867287 3.376645 2.163967 1.083377 44 H 2.729427 3.975710 4.905576 4.957778 4.023428 45 H 3.459800 4.490859 5.708987 6.125180 5.416320 46 H 3.321694 3.649243 4.732228 5.441875 5.228026 47 H 4.010090 4.723025 5.635765 5.963482 5.415768 48 H 2.672962 3.190479 3.927753 4.243834 3.863692 31 32 33 34 35 31 C 0.000000 32 H 6.501000 0.000000 33 H 3.113425 4.159145 0.000000 34 H 4.436451 4.951885 4.922727 0.000000 35 H 2.826977 7.125770 4.807579 3.501628 0.000000 36 H 7.857834 8.752574 8.599069 5.265859 5.207040 37 H 9.129608 8.331906 9.270158 5.662582 6.803543 38 H 11.029422 9.052899 10.878575 7.043338 8.931168 39 H 9.454426 7.303491 9.454122 5.025449 8.083983 40 H 7.142862 6.408980 7.555055 2.775559 5.632993 41 H 3.363199 5.306347 4.180691 3.176972 4.516547 42 H 3.383872 8.030764 4.812059 6.932068 6.049616 43 H 2.132152 8.035693 4.118449 6.555915 4.562214 44 H 2.785976 5.156804 2.702979 3.637070 2.575379 45 H 4.091749 4.586804 3.795434 2.551341 3.023889 46 H 4.250196 7.391974 6.232491 2.678185 3.059386 47 H 4.437903 8.580391 6.844060 3.912303 2.516301 48 H 3.080896 7.889474 5.742503 3.773803 2.473863 36 37 38 39 40 36 H 0.000000 37 H 2.318455 0.000000 38 H 4.709590 2.457539 0.000000 39 H 6.280041 4.950524 4.295681 0.000000 40 H 4.741307 4.290934 4.950299 2.471743 0.000000 41 H 8.233546 8.837972 10.130962 7.389346 5.485380 42 H 11.091129 12.241670 13.928136 11.617036 9.527804 43 H 9.715410 11.140777 13.116560 11.560635 9.253532 44 H 6.072270 7.096500 9.041877 8.288203 6.106915 45 H 4.868305 5.515333 7.323919 6.654572 4.591173 46 H 5.802528 6.894436 8.479561 6.411971 4.073736 47 H 5.347308 6.963303 8.870533 7.559271 5.168487 48 H 6.689553 8.114310 9.936057 8.117691 5.730037 41 42 43 44 45 41 H 0.000000 42 H 4.282184 0.000000 43 H 4.948594 2.526015 0.000000 44 H 4.467380 5.956413 4.496871 0.000000 45 H 4.575685 7.182713 6.059455 1.770928 0.000000 46 H 3.486437 6.396693 6.063459 4.765662 4.405502 47 H 4.888614 6.877806 5.997127 4.921691 4.824998 48 H 3.548736 5.139988 4.561966 4.422958 4.740504 46 47 48 46 H 0.000000 47 H 1.773846 0.000000 48 H 1.771764 1.768588 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308104 0.0724209 0.0653386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0582532550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-74511.chk" B after Tr= -0.009063 0.000856 0.002003 Rot= 1.000000 0.000088 -0.000174 0.000090 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3142 1523. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3498 3348. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76885773 A.U. after 10 cycles NFock= 10 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 -0.000040377 0.000075797 -0.000054233 2 9 -0.000221070 -0.000105984 0.000043455 3 9 -0.000269763 0.000091430 0.000144087 4 8 -0.000488199 -0.000092301 0.000381123 5 7 -0.000240475 -0.000500975 0.000136626 6 7 -0.000041308 0.000019276 -0.000105610 7 7 -0.000253585 -0.000181057 0.000030991 8 7 0.000066480 0.000069667 -0.000173836 9 7 -0.000178792 0.000077054 -0.000094401 10 6 0.000046209 0.000114041 -0.000055789 11 6 0.000231693 0.000278262 0.000094500 12 6 0.000243640 0.000120921 0.000052469 13 6 0.000088354 0.000030044 0.000086954 14 6 0.000274873 0.000079915 0.000048024 15 6 -0.000006158 -0.000002821 0.000043375 16 6 -0.000022227 -0.000120037 0.000036688 17 6 -0.000025085 0.000053437 0.000015171 18 6 0.000127812 -0.000050333 -0.000121967 19 6 0.000302192 -0.000134805 0.000148181 20 6 0.000066991 -0.000008364 -0.000006389 21 6 0.000105445 -0.000068641 -0.000142788 22 6 0.000034877 0.000008888 -0.000229238 23 6 -0.000003461 -0.000015444 0.000077295 24 6 -0.000220625 0.000073280 0.000116460 25 6 -0.000122918 0.000042156 0.000057154 26 6 0.000002433 -0.000043021 -0.000115182 27 6 -0.000043055 -0.000083278 -0.000016009 28 6 0.000251957 -0.000062350 -0.000205514 29 6 0.000042282 -0.000017389 -0.000014289 30 6 0.000008201 -0.000028091 0.000044899 31 6 0.000105846 0.000057162 -0.000076789 32 1 -0.000001001 0.000003023 -0.000004671 33 1 0.000026909 -0.000004118 -0.000091584 34 1 0.000129855 0.000094519 -0.000128449 35 1 -0.000075214 0.000200012 -0.000107772 36 1 0.000013950 0.000001509 -0.000014823 37 1 -0.000037752 0.000045698 -0.000017820 38 1 0.000066355 -0.000029698 0.000019951 39 1 0.000017044 -0.000006167 0.000059346 40 1 -0.000044089 0.000044394 -0.000019984 41 1 -0.000005695 0.000059748 0.000039027 42 1 0.000029688 -0.000017164 0.000016158 43 1 -0.000030818 0.000002587 0.000024770 44 1 0.000021026 0.000009252 -0.000057185 45 1 0.000025954 -0.000050644 0.000118542 46 1 0.000019239 0.000025396 -0.000007238 47 1 -0.000017674 -0.000051791 0.000012633 48 1 0.000040035 -0.000002994 0.000013682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500975 RMS 0.000121451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506427 RMS 0.000098145 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= -6.04D-05 DEPred=-6.36D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 4.2426D-01 2.6449D-01 Trust test= 9.50D-01 RLast= 8.82D-02 DXMaxT set to 2.64D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00303 0.00636 0.00838 0.00880 Eigenvalues --- 0.01096 0.01114 0.01269 0.01528 0.01623 Eigenvalues --- 0.01651 0.01690 0.01769 0.01811 0.01981 Eigenvalues --- 0.02087 0.02125 0.02133 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 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 --- 0.02540 0.02573 0.03075 0.04179 0.04484 Eigenvalues --- 0.04984 0.05369 0.05377 0.05558 0.05608 Eigenvalues --- 0.05875 0.06653 0.07515 0.09590 0.12726 Eigenvalues --- 0.15706 0.15903 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16132 0.16858 Eigenvalues --- 0.17419 0.18928 0.20803 0.21982 0.22043 Eigenvalues --- 0.22375 0.22879 0.23106 0.23511 0.23685 Eigenvalues --- 0.23807 0.23961 0.24596 0.24747 0.24986 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25163 Eigenvalues --- 0.25960 0.26381 0.27630 0.28974 0.29465 Eigenvalues --- 0.30747 0.31009 0.32873 0.34515 0.34583 Eigenvalues --- 0.34663 0.34713 0.34884 0.35019 0.35248 Eigenvalues --- 0.35469 0.35520 0.35533 0.35577 0.35616 Eigenvalues --- 0.35649 0.35742 0.35868 0.35915 0.36101 Eigenvalues --- 0.37322 0.38543 0.40278 0.42168 0.42787 Eigenvalues --- 0.43347 0.43502 0.44556 0.46009 0.46063 Eigenvalues --- 0.46918 0.47082 0.47190 0.47224 0.47430 Eigenvalues --- 0.48227 0.48381 0.48582 0.50119 0.51913 Eigenvalues --- 0.52357 0.53164 0.54077 0.56127 0.59702 Eigenvalues --- 0.63100 0.65052 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.03396988D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72658 0.22527 0.00152 -0.18287 0.22950 Iteration 1 RMS(Cart)= 0.01139272 RMS(Int)= 0.00002372 Iteration 2 RMS(Cart)= 0.00004292 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28176 -0.00006 0.00016 -0.00042 -0.00026 3.28150 R2 3.24867 0.00006 0.00016 0.00008 0.00025 3.24891 R3 2.56622 0.00017 0.00017 0.00014 0.00032 2.56654 R4 2.54041 -0.00032 -0.00048 -0.00007 -0.00056 2.53985 R5 2.65583 -0.00024 -0.00046 -0.00002 -0.00048 2.65535 R6 1.84386 -0.00017 -0.00022 0.00001 -0.00021 1.84365 R7 2.55541 -0.00007 -0.00021 -0.00011 -0.00032 2.55509 R8 2.54146 0.00017 0.00046 0.00000 0.00047 2.54193 R9 2.73539 -0.00034 -0.00047 -0.00043 -0.00090 2.73449 R10 2.48922 0.00003 -0.00005 0.00008 0.00003 2.48925 R11 2.56730 -0.00011 -0.00004 -0.00017 -0.00021 2.56709 R12 2.49017 -0.00026 -0.00059 -0.00010 -0.00069 2.48948 R13 2.45609 -0.00016 -0.00007 -0.00012 -0.00019 2.45590 R14 2.61095 -0.00017 -0.00005 -0.00033 -0.00038 2.61057 R15 2.18656 -0.00021 -0.00007 -0.00010 -0.00017 2.18639 R16 2.04242 -0.00000 -0.00009 -0.00000 -0.00009 2.04234 R17 2.04161 0.00005 0.00003 0.00010 0.00013 2.04174 R18 2.93321 -0.00009 0.00018 -0.00067 -0.00049 2.93272 R19 2.05973 0.00000 0.00009 0.00014 0.00024 2.05997 R20 2.05844 0.00012 0.00001 0.00038 0.00039 2.05883 R21 2.95545 -0.00050 0.00044 -0.00177 -0.00133 2.95412 R22 2.88249 0.00006 -0.00022 0.00020 -0.00003 2.88247 R23 2.90091 -0.00001 -0.00002 0.00005 0.00002 2.90093 R24 2.84796 -0.00035 0.00021 -0.00115 -0.00094 2.84702 R25 2.06343 0.00020 0.00014 0.00025 0.00039 2.06382 R26 2.06185 0.00000 -0.00006 0.00007 0.00001 2.06186 R27 2.06359 0.00005 0.00007 0.00010 0.00017 2.06376 R28 2.06220 -0.00001 0.00001 -0.00011 -0.00009 2.06211 R29 2.57660 0.00010 -0.00004 0.00022 0.00018 2.57678 R30 2.03938 -0.00002 -0.00004 -0.00004 -0.00008 2.03930 R31 2.78507 -0.00004 0.00003 -0.00011 -0.00008 2.78499 R32 2.71068 0.00014 0.00012 0.00028 0.00040 2.71108 R33 2.64335 -0.00016 -0.00015 -0.00026 -0.00040 2.64295 R34 2.64185 -0.00022 -0.00015 -0.00041 -0.00057 2.64129 R35 2.61461 0.00003 0.00001 0.00010 0.00011 2.61472 R36 2.04850 0.00004 0.00005 0.00007 0.00012 2.04862 R37 2.64174 -0.00015 -0.00013 -0.00027 -0.00040 2.64134 R38 2.04789 0.00001 0.00002 -0.00001 0.00001 2.04790 R39 2.64014 -0.00012 -0.00011 -0.00019 -0.00030 2.63984 R40 2.61641 0.00005 0.00002 0.00015 0.00017 2.61658 R41 2.04803 -0.00000 0.00000 -0.00004 -0.00004 2.04800 R42 2.04622 0.00001 0.00000 0.00004 0.00004 2.04626 R43 2.63132 -0.00003 -0.00009 -0.00004 -0.00013 2.63119 R44 2.63155 0.00001 -0.00002 0.00005 0.00003 2.63158 R45 2.61505 0.00003 0.00004 -0.00001 0.00003 2.61509 R46 2.04341 -0.00002 0.00004 -0.00005 -0.00002 2.04339 R47 2.61393 -0.00004 0.00006 -0.00015 -0.00010 2.61383 R48 2.62482 0.00006 0.00002 0.00013 0.00015 2.62497 R49 2.04682 -0.00002 -0.00001 -0.00005 -0.00006 2.04677 R50 2.61179 -0.00005 -0.00003 -0.00007 -0.00010 2.61168 R51 2.04729 0.00001 0.00002 0.00002 0.00004 2.04733 A1 1.56179 -0.00017 0.00000 -0.00060 -0.00060 1.56119 A2 1.86703 0.00015 0.00043 0.00123 0.00166 1.86869 A3 1.90985 -0.00007 0.00017 0.00007 0.00024 1.91009 A4 2.10755 0.00009 -0.00065 0.00063 -0.00001 2.10753 A5 2.26522 -0.00002 0.00046 -0.00065 -0.00019 2.26503 A6 1.78992 0.00001 -0.00060 -0.00011 -0.00072 1.78921 A7 1.78731 0.00009 -0.00040 0.00000 -0.00040 1.78691 A8 1.96165 -0.00008 0.00030 -0.00051 -0.00021 1.96144 A9 2.00820 -0.00003 0.00071 0.00007 0.00078 2.00898 A10 2.12406 0.00002 -0.00034 -0.00004 -0.00039 2.12367 A11 2.15091 0.00001 -0.00037 -0.00002 -0.00039 2.15051 A12 1.92949 0.00000 0.00012 -0.00003 0.00009 1.92958 A13 2.14545 0.00004 0.00009 0.00029 0.00038 2.14583 A14 2.20820 -0.00004 -0.00021 -0.00025 -0.00046 2.20775 A15 1.96781 -0.00003 0.00021 0.00001 0.00022 1.96803 A16 1.90181 0.00001 0.00041 -0.00035 0.00005 1.90186 A17 1.85331 -0.00001 -0.00065 0.00017 -0.00048 1.85284 A18 1.92516 0.00001 -0.00006 -0.00004 -0.00011 1.92506 A19 1.91602 -0.00000 -0.00013 -0.00020 -0.00032 1.91570 A20 1.89732 0.00003 0.00020 0.00044 0.00065 1.89797 A21 1.91795 -0.00015 0.00024 -0.00080 -0.00056 1.91739 A22 1.92490 -0.00002 0.00092 -0.00152 -0.00060 1.92430 A23 1.86689 0.00014 -0.00082 0.00154 0.00072 1.86760 A24 1.91344 0.00004 0.00056 -0.00101 -0.00046 1.91298 A25 1.91245 0.00019 0.00004 0.00113 0.00117 1.91362 A26 1.92776 -0.00021 -0.00096 0.00073 -0.00023 1.92753 A27 1.94626 0.00016 -0.00019 0.00036 0.00017 1.94643 A28 1.93490 -0.00028 0.00144 -0.00354 -0.00211 1.93279 A29 1.88255 -0.00002 -0.00065 0.00082 0.00018 1.88273 A30 1.90892 -0.00000 -0.00001 -0.00076 -0.00077 1.90815 A31 1.90175 -0.00002 -0.00029 0.00145 0.00116 1.90291 A32 1.88813 0.00018 -0.00034 0.00183 0.00150 1.88962 A33 1.92226 -0.00004 -0.00027 -0.00011 -0.00038 1.92187 A34 1.92753 0.00004 0.00030 0.00014 0.00044 1.92797 A35 1.93296 -0.00000 -0.00013 0.00015 0.00002 1.93298 A36 1.89699 -0.00000 0.00015 -0.00017 -0.00001 1.89698 A37 1.89466 -0.00001 -0.00015 -0.00019 -0.00034 1.89432 A38 1.88852 0.00001 0.00010 0.00017 0.00027 1.88879 A39 1.98261 0.00022 -0.00020 0.00088 0.00068 1.98328 A40 2.13672 0.00028 -0.00049 0.00132 0.00083 2.13754 A41 2.16344 -0.00051 0.00064 -0.00205 -0.00141 2.16203 A42 1.92836 0.00004 0.00006 0.00031 0.00037 1.92872 A43 2.11099 -0.00002 0.00017 -0.00030 -0.00014 2.11085 A44 2.24361 -0.00003 -0.00024 0.00002 -0.00022 2.24339 A45 1.99028 -0.00002 -0.00016 -0.00007 -0.00023 1.99005 A46 2.08614 -0.00003 0.00009 -0.00013 -0.00005 2.08609 A47 2.20667 0.00004 0.00007 0.00021 0.00028 2.20695 A48 2.11311 0.00005 0.00011 0.00015 0.00026 2.11337 A49 2.09379 0.00001 0.00005 0.00002 0.00007 2.09386 A50 2.07628 -0.00006 -0.00016 -0.00017 -0.00033 2.07594 A51 2.10783 0.00004 0.00009 0.00011 0.00020 2.10803 A52 2.09737 -0.00006 -0.00018 -0.00021 -0.00039 2.09698 A53 2.07784 0.00002 0.00008 0.00010 0.00018 2.07802 A54 2.09012 0.00008 0.00017 0.00021 0.00039 2.09051 A55 2.10040 0.00004 0.00017 0.00018 0.00035 2.10075 A56 2.09263 -0.00012 -0.00035 -0.00039 -0.00074 2.09189 A57 2.09324 0.00010 0.00015 0.00023 0.00038 2.09362 A58 2.09569 0.00009 0.00021 0.00024 0.00045 2.09615 A59 2.09425 -0.00018 -0.00036 -0.00047 -0.00083 2.09341 A60 2.09076 0.00012 0.00026 0.00035 0.00061 2.09137 A61 2.09258 -0.00012 -0.00035 -0.00040 -0.00074 2.09184 A62 2.09984 0.00000 0.00008 0.00005 0.00014 2.09998 A63 2.10709 -0.00000 -0.00001 -0.00002 -0.00003 2.10705 A64 2.08296 -0.00006 -0.00020 -0.00022 -0.00042 2.08254 A65 2.09311 0.00006 0.00021 0.00024 0.00045 2.09357 A66 2.10487 0.00005 -0.00026 0.00006 -0.00019 2.10468 A67 2.13575 -0.00008 0.00008 -0.00011 -0.00003 2.13572 A68 2.04243 0.00003 0.00018 0.00004 0.00022 2.04265 A69 2.09199 -0.00001 -0.00001 -0.00006 -0.00007 2.09192 A70 2.08975 -0.00003 -0.00021 0.00001 -0.00020 2.08955 A71 2.10144 0.00004 0.00021 0.00006 0.00027 2.10171 A72 2.06955 0.00005 0.00019 -0.00001 0.00017 2.06973 A73 2.07439 -0.00003 -0.00001 -0.00011 -0.00012 2.07426 A74 2.13924 -0.00002 -0.00018 0.00012 -0.00005 2.13919 A75 2.06247 0.00001 0.00016 -0.00010 0.00005 2.06252 A76 2.09752 -0.00004 -0.00029 0.00004 -0.00024 2.09727 A77 2.12320 0.00003 0.00013 0.00006 0.00019 2.12339 A78 2.07890 0.00001 -0.00003 0.00006 0.00004 2.07894 A79 2.12339 0.00003 0.00017 0.00005 0.00022 2.12361 A80 2.08089 -0.00004 -0.00014 -0.00012 -0.00026 2.08063 A81 2.07883 -0.00000 0.00012 0.00001 0.00013 2.07896 A82 2.05301 0.00003 0.00001 0.00006 0.00007 2.05308 A83 2.15133 -0.00002 -0.00013 -0.00006 -0.00019 2.15114 A84 3.14153 -0.00011 -0.00116 -0.00153 -0.00269 3.13883 A85 3.14287 0.00003 0.00156 -0.00187 -0.00032 3.14255 D1 -0.00011 -0.00000 0.00121 -0.00326 -0.00205 -0.00216 D2 3.11148 0.00002 -0.00093 0.00229 0.00136 3.11284 D3 0.00727 -0.00001 -0.00092 0.00225 0.00133 0.00860 D4 -3.11324 0.00000 -0.00016 0.00103 0.00087 -3.11237 D5 1.22999 -0.00014 -0.00547 0.00304 -0.00242 1.22756 D6 -0.88144 -0.00008 -0.00691 0.00580 -0.00111 -0.88255 D7 -2.97846 0.00009 -0.00577 0.00485 -0.00092 -2.97938 D8 0.00240 0.00001 -0.00011 0.00045 0.00033 0.00274 D9 3.11099 0.00002 -0.00033 0.00184 0.00151 3.11250 D10 -0.00379 0.00000 -0.00012 0.00010 -0.00003 -0.00382 D11 -3.13602 -0.00003 -0.00025 -0.00101 -0.00126 -3.13728 D12 -3.10847 -0.00002 0.00015 -0.00150 -0.00135 -3.10982 D13 0.04249 -0.00006 0.00003 -0.00261 -0.00258 0.03991 D14 -1.57970 0.00001 -0.00054 0.00123 0.00069 -1.57901 D15 2.55993 0.00002 -0.00089 0.00153 0.00064 2.56057 D16 0.51910 -0.00002 -0.00099 0.00110 0.00011 0.51921 D17 1.52138 0.00003 -0.00082 0.00296 0.00214 1.52352 D18 -0.62217 0.00004 -0.00118 0.00327 0.00209 -0.62008 D19 -2.66301 0.00000 -0.00127 0.00284 0.00156 -2.66144 D20 -0.00033 -0.00001 0.00032 -0.00086 -0.00055 -0.00088 D21 3.13400 0.00000 -0.00001 0.00014 0.00012 3.13412 D22 -0.00185 0.00001 -0.00039 0.00092 0.00053 -0.00131 D23 -3.13605 -0.00000 -0.00005 -0.00009 -0.00015 -3.13620 D24 0.00331 -0.00001 0.00029 -0.00057 -0.00028 0.00302 D25 3.13512 0.00003 0.00042 0.00059 0.00101 3.13612 D26 -0.00708 0.00001 -0.00115 0.00333 0.00218 -0.00490 D27 -3.11814 -0.00003 0.00105 -0.00239 -0.00133 -3.11947 D28 0.01303 -0.00002 0.00042 -0.00156 -0.00113 0.01190 D29 3.14094 -0.00001 0.00027 -0.00130 -0.00103 3.13991 D30 0.90231 0.00008 -0.00588 -0.00008 -0.00596 0.89635 D31 3.02061 -0.00001 -0.00423 -0.00313 -0.00736 3.01326 D32 -1.14422 -0.00012 -0.00504 -0.00215 -0.00719 -1.15141 D33 3.03275 0.00008 -0.00525 -0.00056 -0.00581 3.02694 D34 -1.13213 -0.00002 -0.00360 -0.00361 -0.00721 -1.13934 D35 0.98622 -0.00012 -0.00441 -0.00263 -0.00704 0.97918 D36 -1.16008 0.00011 -0.00512 -0.00017 -0.00528 -1.16536 D37 0.95823 0.00002 -0.00347 -0.00321 -0.00668 0.95155 D38 3.07659 -0.00009 -0.00428 -0.00224 -0.00651 3.07007 D39 -1.04523 -0.00006 -0.00178 -0.00007 -0.00185 -1.04708 D40 1.08627 -0.00015 -0.00092 -0.00329 -0.00421 1.08207 D41 -3.13269 -0.00011 -0.00090 -0.00259 -0.00349 -3.13618 D42 3.12384 0.00011 -0.00302 0.00256 -0.00047 3.12337 D43 -1.02785 0.00002 -0.00216 -0.00066 -0.00282 -1.03067 D44 1.03637 0.00006 -0.00214 0.00004 -0.00211 1.03427 D45 1.01473 -0.00002 -0.00282 0.00134 -0.00148 1.01325 D46 -3.13696 -0.00012 -0.00196 -0.00188 -0.00384 -3.14079 D47 -1.07274 -0.00008 -0.00194 -0.00118 -0.00312 -1.07586 D48 -0.01024 -0.00011 -0.00620 -0.00193 -0.00813 -0.01837 D49 -3.13344 -0.00015 -0.00686 -0.00136 -0.00822 3.14152 D50 2.06806 -0.00010 -0.00638 -0.00138 -0.00775 2.06031 D51 -1.05514 -0.00015 -0.00703 -0.00081 -0.00784 -1.06298 D52 -2.10542 -0.00005 -0.00627 -0.00144 -0.00771 -2.11313 D53 1.05456 -0.00010 -0.00692 -0.00087 -0.00779 1.04677 D54 1.00197 -0.00012 0.00048 -0.00398 -0.00350 0.99846 D55 3.09739 -0.00012 0.00069 -0.00417 -0.00348 3.09391 D56 -1.09403 -0.00009 0.00093 -0.00377 -0.00284 -1.09688 D57 -1.14444 0.00014 -0.00120 0.00080 -0.00040 -1.14484 D58 0.95098 0.00014 -0.00100 0.00061 -0.00038 0.95060 D59 3.04275 0.00017 -0.00076 0.00101 0.00025 3.04300 D60 3.07803 -0.00006 -0.00062 -0.00182 -0.00244 3.07559 D61 -1.10973 -0.00006 -0.00041 -0.00201 -0.00242 -1.11215 D62 0.98203 -0.00002 -0.00017 -0.00161 -0.00178 0.98025 D63 2.39163 -0.00007 -0.00258 -0.00154 -0.00412 2.38751 D64 -0.78311 -0.00003 -0.00496 0.00464 -0.00032 -0.78343 D65 -1.73841 -0.00007 -0.00186 -0.00399 -0.00585 -1.74426 D66 1.37003 -0.00003 -0.00424 0.00219 -0.00205 1.36798 D67 0.33080 0.00000 -0.00242 -0.00162 -0.00403 0.32677 D68 -2.84394 0.00005 -0.00480 0.00457 -0.00023 -2.84417 D69 -0.01284 0.00002 0.00049 -0.00093 -0.00043 -0.01327 D70 -3.13963 0.00001 0.00066 -0.00120 -0.00055 -3.14017 D71 3.10564 0.00001 -0.00032 0.00040 0.00008 3.10571 D72 -0.02115 -0.00000 -0.00016 0.00012 -0.00004 -0.02119 D73 2.84388 0.00000 -0.00019 0.00082 0.00063 2.84451 D74 -0.30061 0.00000 -0.00034 0.00091 0.00057 -0.30004 D75 -0.31325 0.00001 -0.00036 0.00111 0.00075 -0.31250 D76 2.82545 0.00001 -0.00051 0.00120 0.00069 2.82614 D77 3.12737 -0.00000 -0.00020 0.00002 -0.00018 3.12719 D78 -0.03265 -0.00001 -0.00044 -0.00020 -0.00065 -0.03330 D79 -0.01135 -0.00000 -0.00005 -0.00007 -0.00012 -0.01147 D80 3.11181 -0.00001 -0.00029 -0.00029 -0.00058 3.11122 D81 -3.13054 0.00001 0.00023 0.00002 0.00025 -3.13029 D82 0.00408 0.00001 0.00030 0.00028 0.00058 0.00466 D83 0.00822 0.00000 0.00008 0.00011 0.00019 0.00841 D84 -3.14035 0.00001 0.00015 0.00037 0.00052 -3.13983 D85 0.00657 -0.00000 -0.00002 -0.00005 -0.00007 0.00651 D86 3.13896 -0.00000 -0.00010 -0.00010 -0.00020 3.13876 D87 -3.11679 0.00001 0.00022 0.00018 0.00040 -3.11639 D88 0.01560 0.00001 0.00014 0.00013 0.00027 0.01586 D89 3.13998 0.00000 0.00007 0.00009 0.00015 3.14013 D90 0.00145 0.00000 0.00007 0.00012 0.00019 0.00165 D91 0.00755 0.00000 0.00014 0.00014 0.00027 0.00782 D92 -3.13097 0.00001 0.00015 0.00017 0.00032 -3.13066 D93 3.14013 -0.00000 -0.00004 -0.00004 -0.00009 3.14004 D94 0.00140 -0.00001 -0.00016 -0.00021 -0.00037 0.00103 D95 -0.00454 -0.00000 -0.00005 -0.00008 -0.00013 -0.00466 D96 3.13991 -0.00001 -0.00016 -0.00025 -0.00041 3.13950 D97 -0.00037 -0.00000 -0.00003 -0.00004 -0.00007 -0.00044 D98 -3.13494 -0.00001 -0.00010 -0.00030 -0.00040 -3.13534 D99 3.13835 0.00000 0.00009 0.00013 0.00022 3.13857 D100 0.00378 -0.00000 0.00002 -0.00013 -0.00011 0.00367 D101 -3.12481 -0.00001 -0.00007 0.00011 0.00005 -3.12476 D102 0.01434 -0.00005 -0.00078 -0.00025 -0.00103 0.01331 D103 -0.00066 0.00004 0.00055 -0.00043 0.00013 -0.00053 D104 3.13850 -0.00000 -0.00016 -0.00079 -0.00095 3.13755 D105 -0.01293 -0.00009 -0.00065 -0.00084 -0.00149 -0.01442 D106 3.12394 0.00002 0.00011 0.00012 0.00023 3.12417 D107 -3.13675 -0.00013 -0.00128 -0.00029 -0.00157 -3.13832 D108 0.00012 -0.00003 -0.00052 0.00067 0.00015 0.00026 D109 -3.14112 -0.00001 -0.00011 0.00011 -0.00000 -3.14112 D110 0.00066 -0.00002 -0.00021 -0.00002 -0.00023 0.00043 D111 0.00292 0.00003 0.00061 0.00048 0.00109 0.00401 D112 -3.13848 0.00002 0.00051 0.00034 0.00086 -3.13762 D113 -3.14149 -0.00002 -0.00030 0.00012 -0.00018 3.14152 D114 -0.00076 0.00001 -0.00008 -0.00002 -0.00009 -0.00086 D115 -0.00009 -0.00001 -0.00020 0.00026 0.00006 -0.00003 D116 3.14063 0.00001 0.00002 0.00012 0.00014 3.14077 D117 -0.00046 0.00002 0.00025 -0.00003 0.00021 -0.00024 D118 -3.14154 0.00004 0.00046 0.00004 0.00050 -3.14104 D119 -3.14116 0.00000 0.00002 0.00011 0.00013 -3.14103 D120 0.00093 0.00002 0.00024 0.00018 0.00042 0.00135 D121 3.13738 0.00010 0.00087 0.00050 0.00137 3.13875 D122 0.00045 -0.00000 0.00012 -0.00044 -0.00032 0.00013 D123 -0.00471 0.00008 0.00066 0.00044 0.00109 -0.00362 D124 3.14155 -0.00002 -0.00009 -0.00051 -0.00060 3.14094 Item Value Threshold Converged? Maximum Force 0.000506 0.000002 NO RMS Force 0.000098 0.000001 NO Maximum Displacement 0.056681 0.000006 NO RMS Displacement 0.011397 0.000004 NO Predicted change in Energy=-1.005273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978323 7.919701 6.663423 2 9 0 -2.014817 10.805540 2.816262 3 9 0 2.350338 9.407060 -0.069735 4 8 0 1.081791 8.423845 4.447855 5 7 0 1.129268 11.179814 5.103814 6 7 0 2.113474 10.894350 5.985860 7 7 0 2.749253 12.564052 4.604956 8 7 0 -0.488565 7.387045 6.486769 9 7 0 3.770814 4.271780 11.998511 10 6 0 3.057382 11.748174 5.646481 11 6 0 1.530823 12.173636 4.291132 12 6 0 -0.107244 10.428195 5.106063 13 6 0 -0.060573 9.192710 4.168040 14 6 0 -1.352221 8.334690 4.366041 15 6 0 -1.363682 7.111775 3.438194 16 6 0 -1.474541 7.876770 5.796119 17 6 0 -2.192618 7.227349 8.026927 18 6 0 -0.871479 7.018393 7.761871 19 6 0 2.990166 4.738676 11.283517 20 6 0 0.125292 6.440932 8.681076 21 6 0 -0.111113 6.382079 10.058283 22 6 0 0.821881 5.823180 10.913645 23 6 0 2.019330 5.317370 10.399896 24 6 0 2.270528 5.379513 9.027127 25 6 0 1.328780 5.937567 8.179248 26 6 0 0.055839 9.653484 2.718632 27 6 0 1.167301 9.310658 1.953254 28 6 0 1.266788 9.753583 0.645987 29 6 0 0.295712 10.537427 0.049514 30 6 0 -0.818286 10.887233 0.801960 31 6 0 -0.914721 10.442977 2.107097 32 1 0 4.000966 11.789439 6.171822 33 1 0 0.909362 12.576982 3.504714 34 1 0 0.939861 8.006363 5.318139 35 1 0 -2.212729 8.965858 4.133902 36 1 0 -2.742166 6.998443 8.927021 37 1 0 -1.025483 6.792188 10.471769 38 1 0 0.632870 5.783455 11.979996 39 1 0 3.200314 4.988640 8.630595 40 1 0 1.518877 5.981520 7.114135 41 1 0 1.949283 8.702086 2.386133 42 1 0 0.413766 10.863179 -0.976673 43 1 0 -1.613024 11.498448 0.391398 44 1 0 -0.924678 11.089953 4.819413 45 1 0 -0.263274 10.104196 6.134486 46 1 0 -0.474726 6.502679 3.609185 47 1 0 -2.248572 6.499447 3.624455 48 1 0 -1.376584 7.420578 2.391658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904799 0.000000 3 F 8.714487 5.416577 0.000000 4 O 4.652679 4.233620 4.794220 0.000000 5 N 5.471108 3.906180 5.603506 2.833355 0.000000 6 N 5.935825 5.205480 6.240062 3.087592 1.352093 7 N 7.655874 5.384065 5.654951 4.466142 2.188453 8 N 2.552219 5.242916 7.424795 2.774553 4.349144 9 N 9.344588 12.667960 13.192096 9.026787 10.111159 10 C 7.219495 5.884378 6.217383 4.048559 2.082101 11 C 6.637478 4.076578 5.229026 3.779831 1.345132 12 C 4.118374 3.004066 5.819907 2.421664 1.447031 13 C 4.044843 2.871862 4.880284 1.405149 2.497995 14 C 2.845064 2.990977 5.876652 2.437018 3.846665 15 C 3.696203 3.801930 5.600700 2.953182 5.053517 16 C 1.736496 4.212972 7.167966 2.941418 4.262536 17 C 1.719252 6.323455 9.536537 4.996310 5.933085 18 C 2.541208 6.333147 8.798858 4.095517 5.327822 19 C 8.190668 11.556430 12.292254 7.996789 9.118110 20 C 3.986240 7.617474 9.503970 4.771478 6.021776 21 C 4.702154 8.697009 10.852926 6.088409 7.007394 22 C 6.074647 9.921611 11.653970 6.974056 7.908360 23 C 6.760909 10.193422 11.244924 6.779083 7.950406 24 C 6.292065 9.294126 9.948890 5.625903 7.094953 25 C 4.977722 7.977369 9.007036 4.490643 6.081057 26 C 5.270059 2.371578 3.619453 2.356862 3.028370 27 C 6.427025 3.620129 2.345497 2.648922 3.663498 28 C 7.589046 4.072547 1.344031 4.031951 4.682442 29 C 7.830427 3.614599 2.348072 4.942727 5.162695 30 C 6.915833 2.344307 3.604295 4.792819 4.731228 31 C 5.602274 1.358152 4.058613 3.679959 3.701504 32 H 7.995437 6.958267 6.881667 4.777120 3.123929 33 H 6.839722 3.487520 4.990141 4.262369 2.134843 34 H 4.143605 4.777541 5.742872 0.975617 3.186314 35 H 2.842368 2.271513 6.219872 3.353536 4.124473 36 H 2.455272 7.236325 10.614926 6.059484 6.862127 37 H 4.425875 8.700147 11.373524 6.587143 7.260108 38 H 6.772755 10.779870 12.699458 7.994144 8.754941 39 H 7.115928 9.738602 9.794929 5.812408 7.420111 40 H 4.917773 7.364093 8.002102 3.642121 5.587079 41 H 6.571806 4.508172 2.586334 2.254031 3.767937 42 H 8.862358 4.504187 2.587109 5.985158 6.130621 43 H 7.349134 2.553728 4.504974 5.759345 5.461553 44 H 4.203371 2.298240 6.120591 3.357395 2.075489 45 H 3.524667 3.817119 6.768259 2.734502 2.039219 46 H 4.195750 4.638449 5.472739 2.610936 5.165491 47 H 3.432927 4.387511 6.576567 3.933524 5.958535 48 H 4.589408 3.470676 4.888202 3.358288 5.269435 6 7 8 9 10 6 N 0.000000 7 N 2.258100 0.000000 8 N 4.395760 6.389530 0.000000 9 N 9.097097 11.156613 7.630627 0.000000 10 C 1.317253 1.358446 5.683245 9.836347 0.000000 11 C 2.201853 1.317378 5.640053 11.263239 2.085275 12 C 2.433707 3.601746 3.361599 10.022305 3.471204 13 C 3.305530 4.410438 2.969867 10.010562 4.293929 14 C 4.602903 5.896328 2.478189 10.050239 5.721539 15 C 5.734901 6.928557 3.183617 10.378229 6.776322 16 C 4.692083 6.421053 1.299606 8.887033 5.962256 17 C 6.012926 8.038183 2.302474 7.750573 7.325769 18 C 5.204537 7.336904 1.381453 6.858853 6.502435 19 C 8.168604 10.290662 6.490317 1.156987 8.995207 20 C 5.572252 7.809772 2.467172 5.385203 6.780320 21 C 6.472558 8.725667 3.729362 4.825681 7.635334 22 C 7.188049 9.431526 4.874441 3.504280 8.236870 23 C 7.113037 9.307445 5.087795 2.591625 8.063979 24 C 6.299794 8.449993 4.253962 3.508140 7.253120 25 C 5.476897 7.661828 2.875450 4.829611 6.570094 26 C 4.055661 4.391367 4.430799 11.352529 4.687141 27 C 4.434550 4.485384 5.195666 11.535846 4.811842 28 C 5.525619 5.076404 6.541904 12.853019 5.673585 29 C 6.218670 5.556899 7.209595 13.932450 6.357576 30 C 5.955508 5.477393 6.684092 13.790822 6.263498 31 C 4.941508 4.915584 5.357412 12.564950 5.477991 32 H 2.097235 2.149856 6.295725 9.514119 1.080757 33 H 3.230668 2.143805 6.146731 12.219200 3.144532 34 H 3.188053 4.955306 1.946704 8.160194 4.311943 35 H 5.085750 6.147370 3.316832 10.940257 6.148435 36 H 6.885184 8.933753 3.344332 7.699847 8.182704 37 H 6.841357 9.054421 4.064771 5.629196 8.032122 38 H 8.015180 10.239472 5.831351 3.483129 9.031586 39 H 6.561498 8.590465 4.894504 3.490303 7.390309 40 H 5.075673 7.151191 2.529607 5.643718 6.146162 41 H 4.217939 4.525253 4.948500 10.739804 4.597435 42 H 7.167066 6.285066 8.282553 14.935585 7.185965 43 H 6.749054 6.157844 7.437849 14.694744 7.034981 44 H 3.260249 3.964433 4.084336 10.957854 4.119964 45 H 2.509056 4.179195 2.749140 9.202049 3.737321 46 H 5.624423 6.937279 3.010446 9.663452 6.643913 47 H 6.627130 7.919538 3.475384 10.550844 7.732456 48 H 6.096383 6.955325 4.190423 11.344702 6.998716 11 12 13 14 15 11 C 0.000000 12 C 2.528624 0.000000 13 C 3.381362 1.551931 0.000000 14 C 4.801569 2.545656 1.563253 0.000000 15 C 5.893055 3.919064 2.561456 1.535106 0.000000 16 C 5.455296 2.975810 2.526192 1.506578 2.481394 17 C 7.230901 4.808913 4.826932 3.915937 4.664436 18 C 6.662853 4.389091 4.277949 3.673611 4.352605 19 C 10.310274 8.951285 8.931710 8.924075 9.280985 20 C 7.356020 5.360323 5.289077 4.938512 5.491348 21 C 8.336553 6.394963 6.526650 6.144482 6.776944 22 C 9.202639 7.469768 7.591814 7.342038 7.894273 23 C 9.195870 7.659472 7.627601 7.541816 7.945437 24 C 8.314861 6.820391 6.601911 6.601750 6.887989 25 C 7.351654 5.627821 5.349397 5.241614 5.577250 26 C 3.316549 2.515274 1.525335 2.536890 2.998849 27 C 3.714090 3.579604 2.535126 3.622437 3.666880 28 C 4.383315 4.715437 3.805433 4.765634 4.657783 29 C 4.711051 5.073755 4.347121 5.118607 5.096256 30 C 4.398575 4.386525 3.843960 4.416247 4.636945 31 C 3.707542 3.105806 2.557386 3.120755 3.615286 32 H 3.128292 4.457154 5.220560 6.622141 7.624481 33 H 1.080442 2.866198 3.582467 4.884024 5.919429 34 H 4.332452 2.647012 1.931583 2.503584 3.104963 35 H 4.932417 2.741640 2.164348 1.092124 2.154649 36 H 8.156747 5.771112 5.886735 4.951772 5.660414 37 H 8.584577 6.546336 6.813998 6.306028 7.048951 38 H 10.037896 8.329005 8.551640 8.271741 8.872037 39 H 8.558172 7.276745 6.944205 7.078704 7.231791 40 H 6.805276 5.142911 4.635286 4.618726 4.806159 41 H 3.981933 3.821881 2.730462 3.867162 3.822520 42 H 5.542101 6.120485 5.429874 6.169000 6.059984 43 H 5.054461 5.063683 4.689302 5.086764 5.346778 44 H 2.735495 1.090088 2.184147 2.824857 4.233957 45 H 3.301411 1.089483 2.176880 2.728435 4.175580 46 H 6.053678 4.217269 2.778508 2.167738 1.091091 47 H 6.850160 4.713333 3.512334 2.172903 1.092094 48 H 5.886644 4.245583 2.833350 2.175863 1.091221 16 17 18 19 20 16 C 0.000000 17 C 2.431849 0.000000 18 C 2.228156 1.363571 0.000000 19 C 7.739042 6.607580 5.701876 0.000000 20 C 3.597788 2.533589 1.473754 4.228223 0.000000 21 C 4.717953 3.028787 2.501311 3.717512 1.398588 22 C 5.973262 4.403639 3.772225 2.452430 2.418928 23 C 6.320793 5.198030 4.267251 1.434640 2.793584 24 C 5.540870 4.933008 3.762845 2.453537 2.418346 25 C 4.159137 3.753263 2.486670 3.719412 1.397709 26 C 3.869070 6.254574 5.765231 10.301595 6.773187 27 C 4.878830 7.246982 6.568953 10.548918 7.388147 28 C 6.128717 8.533910 7.917655 11.885973 8.765805 29 C 6.575436 8.988188 8.557242 12.926268 9.555846 30 C 5.868150 8.214846 7.963110 12.734680 9.096176 31 C 4.528543 6.856943 6.611060 11.488859 7.766286 32 H 6.740275 7.912936 7.002275 8.767234 7.065673 33 H 5.746784 7.661022 7.224451 11.237373 8.066015 34 H 2.464670 4.213885 3.198260 7.104032 3.797822 35 H 2.119906 4.263621 4.330558 9.800825 5.702490 36 H 3.490112 1.079153 2.203961 6.596912 2.931489 37 H 4.820755 2.743870 2.723680 4.582715 2.157370 38 H 6.860283 5.069020 4.645505 2.670859 3.401879 39 H 6.183027 5.870260 4.631854 2.672945 3.401097 40 H 3.780170 4.020009 2.684859 4.592722 2.146728 41 H 4.902216 7.151835 6.300006 9.795687 6.932970 42 H 7.639048 10.053721 9.633089 13.944878 10.625988 43 H 6.507437 8.768097 8.657059 13.620651 9.865039 44 H 3.403065 5.178371 5.023793 9.871644 6.134190 45 H 2.557946 3.947145 3.541254 8.117031 4.478349 46 H 2.769555 4.795075 4.203353 8.603055 5.107633 47 H 2.685566 4.462593 4.391344 9.444888 5.586419 48 H 3.436286 5.697325 5.408889 10.262858 6.540041 21 22 23 24 25 21 C 0.000000 22 C 1.383651 0.000000 23 C 2.406053 1.397737 0.000000 24 C 2.782199 2.419580 1.396946 0.000000 25 C 2.408662 2.783336 2.406820 1.384634 0.000000 26 C 8.037440 9.078342 9.036537 7.935287 6.726570 27 C 8.712199 9.621353 9.381795 8.167662 7.082854 28 C 10.092421 11.003218 10.741743 9.507023 8.444871 29 C 10.844717 11.854549 11.719653 10.540470 9.397793 30 C 10.318722 11.427202 11.454074 10.369625 9.139664 31 C 8.964264 10.095226 10.180915 9.147201 7.886890 32 H 7.826449 8.257585 7.980675 7.227333 6.739046 33 H 9.075652 10.025654 10.073606 9.173515 8.130745 34 H 5.119747 6.007487 5.849803 4.735780 3.552059 35 H 6.796396 8.065370 8.395503 7.543548 6.170709 36 H 2.929522 4.246216 5.259964 5.268592 4.272847 37 H 1.084082 2.132366 3.383954 3.866048 3.395377 38 H 2.145890 1.083701 2.153189 3.400666 3.867005 39 H 3.865942 3.400841 2.152490 1.083753 2.146350 40 H 3.389000 3.866155 3.389362 2.141712 1.082837 41 H 8.275841 9.070700 8.699518 7.432731 6.448858 42 H 11.921661 12.920829 12.757749 11.558295 10.436944 43 H 11.040002 12.200619 12.311367 11.273826 10.011404 44 H 7.090256 8.241907 8.551707 7.779674 6.550851 45 H 5.410498 6.507305 6.805712 6.091810 4.906779 46 H 6.460466 7.449701 7.330691 6.176732 4.945449 47 H 6.780609 7.938344 8.094375 7.131997 5.818874 48 H 7.839454 8.944786 8.949168 7.841991 6.558546 26 27 28 29 30 26 C 0.000000 27 C 1.392365 0.000000 28 C 2.402555 1.383845 0.000000 29 C 2.821894 2.426696 1.383177 0.000000 30 C 2.441283 2.784532 2.378449 1.389075 0.000000 31 C 1.392574 2.375001 2.714606 2.389083 1.382044 32 H 5.661347 5.654232 6.492711 7.264923 7.271491 33 H 3.145357 3.625250 4.033814 4.058911 3.625590 34 H 3.201865 3.615988 4.998866 5.880444 5.637939 35 H 2.760837 4.037167 4.989298 5.044237 4.091209 36 H 7.309048 8.322482 9.604063 10.028123 9.210897 37 H 8.334712 9.149650 10.515244 11.153286 10.503215 38 H 10.054002 10.642478 12.025952 12.847191 12.373475 39 H 8.160870 8.209742 9.497219 10.623592 10.593869 40 H 5.911366 6.151541 7.491925 8.494780 8.328979 41 H 2.144957 1.081314 2.144657 3.400377 3.865735 42 H 3.904709 3.400383 2.142866 1.083103 2.163808 43 H 3.406613 3.867302 3.376786 2.164190 1.083399 44 H 2.727296 3.969526 4.899581 4.954450 4.023971 45 H 3.460207 4.489872 5.708558 6.125932 5.418212 46 H 3.316949 3.650083 4.730939 5.435441 5.217552 47 H 4.009835 4.729060 5.640782 5.963126 5.409700 48 H 2.672942 3.199368 3.934170 4.242283 3.854417 31 32 33 34 35 31 C 0.000000 32 H 6.519120 0.000000 33 H 3.136015 4.158330 0.000000 34 H 4.437043 4.940729 4.917316 0.000000 35 H 2.823941 7.122902 4.814929 3.501695 0.000000 36 H 7.855936 8.718635 8.593903 5.253309 5.208168 37 H 9.127336 8.290190 9.259985 5.647717 6.804628 38 H 11.026346 9.008373 10.865489 7.029645 8.932319 39 H 9.446657 7.275814 9.439600 5.018831 8.083288 40 H 7.134243 6.385973 7.543179 2.767825 5.631425 41 H 3.363195 5.298358 4.165031 3.177990 4.521793 42 H 3.383945 8.051518 4.823440 6.932736 6.051139 43 H 2.131964 8.063180 4.149507 6.556268 4.558508 44 H 2.788428 5.155605 2.702479 3.637823 2.576971 45 H 4.093778 4.585322 3.795450 2.552422 3.016376 46 H 4.239789 7.385713 6.230872 2.680046 3.059939 47 H 4.430910 8.574953 6.850060 3.912220 2.518731 48 H 3.070699 7.892695 5.749169 3.778010 2.474357 36 37 38 39 40 36 H 0.000000 37 H 2.318575 0.000000 38 H 4.710385 2.458134 0.000000 39 H 6.280147 4.949754 4.294413 0.000000 40 H 4.741010 4.290065 4.949833 2.472386 0.000000 41 H 8.227716 8.824650 10.114027 7.372114 5.471812 42 H 11.089601 12.235654 13.918580 11.600632 9.513834 43 H 9.715033 11.140376 13.114907 11.551199 9.243402 44 H 6.075867 7.101414 9.047587 8.292568 6.110057 45 H 4.856836 5.510207 7.324061 6.663026 4.596981 46 H 5.802280 6.890734 8.474345 6.404123 4.065800 47 H 5.348817 6.961851 8.867380 7.552108 5.161374 48 H 6.689842 8.112112 9.932488 8.110898 5.723318 41 42 43 44 45 41 H 0.000000 42 H 4.282126 0.000000 43 H 4.948599 2.526472 0.000000 44 H 4.458970 5.952938 4.499779 0.000000 45 H 4.572906 7.183524 6.062081 1.771606 0.000000 46 H 3.494147 6.390107 6.050420 4.765521 4.403723 47 H 4.899698 6.877542 5.987202 4.924770 4.820361 48 H 3.564223 5.138337 4.548182 4.422955 4.738146 46 47 48 46 H 0.000000 47 H 1.773915 0.000000 48 H 1.771513 1.768794 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304951 0.0725842 0.0654613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.0210736163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.002520 0.001520 -0.002077 Rot= 1.000000 -0.000079 0.000026 -0.000056 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2410 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1286 223. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886063 A.U. after 9 cycles NFock= 9 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 0.000119049 -0.000177837 -0.000029141 2 9 0.000030394 0.000037171 0.000047735 3 9 -0.000054169 0.000025724 0.000031792 4 8 0.000016600 0.000136324 -0.000275693 5 7 -0.000304522 -0.000211095 -0.000195321 6 7 0.000006430 0.000321875 -0.000224269 7 7 -0.000080369 -0.000180499 0.000192601 8 7 -0.000116423 -0.000219572 0.000099739 9 7 0.000015196 -0.000035515 -0.000051401 10 6 0.000521416 0.000001751 0.000195329 11 6 -0.000177752 0.000033531 -0.000046563 12 6 0.000002305 0.000155525 0.000036578 13 6 0.000226908 -0.000168563 0.000076535 14 6 0.000032309 -0.000049489 0.000038277 15 6 -0.000035031 0.000007711 -0.000024628 16 6 -0.000148528 0.000197083 -0.000007919 17 6 0.000027168 0.000070110 0.000150769 18 6 -0.000083385 -0.000013673 0.000032997 19 6 -0.000069668 0.000083928 0.000078582 20 6 -0.000038219 0.000008520 -0.000001773 21 6 0.000009586 -0.000017971 0.000083931 22 6 -0.000097398 0.000043413 0.000007399 23 6 0.000081833 -0.000059817 -0.000061062 24 6 -0.000030811 0.000027902 -0.000060174 25 6 0.000091390 -0.000031873 -0.000016378 26 6 0.000073981 0.000051324 0.000032081 27 6 0.000017612 0.000015345 0.000015271 28 6 0.000082747 -0.000038905 -0.000103560 29 6 -0.000028092 0.000019149 0.000030221 30 6 0.000002580 -0.000004112 0.000010908 31 6 0.000028746 0.000024002 -0.000040084 32 1 0.000039681 0.000008361 0.000024327 33 1 -0.000044400 -0.000055425 -0.000022280 34 1 -0.000065861 0.000010820 -0.000008458 35 1 0.000009413 -0.000059249 -0.000010336 36 1 -0.000002128 -0.000000769 0.000018014 37 1 0.000001552 -0.000003572 0.000013326 38 1 -0.000016341 0.000002673 0.000012576 39 1 0.000015759 -0.000007167 -0.000021116 40 1 0.000015297 -0.000014672 -0.000001372 41 1 -0.000021171 -0.000002123 0.000016414 42 1 0.000007551 -0.000002839 -0.000006316 43 1 -0.000004852 -0.000000151 0.000003828 44 1 -0.000030246 -0.000012807 -0.000008360 45 1 -0.000046475 0.000055505 -0.000013638 46 1 0.000008791 0.000026886 0.000016683 47 1 0.000015400 0.000011875 -0.000005531 48 1 -0.000003852 -0.000008816 -0.000030538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521416 RMS 0.000095834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385390 RMS 0.000082943 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= -2.90D-06 DEPred=-1.01D-05 R= 2.88D-01 Trust test= 2.88D-01 RLast= 3.27D-02 DXMaxT set to 2.64D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00268 0.00300 0.00589 0.00812 0.00919 Eigenvalues --- 0.01093 0.01114 0.01281 0.01523 0.01604 Eigenvalues --- 0.01650 0.01747 0.01776 0.01811 0.01979 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 --- 0.02285 0.02297 0.02303 0.02389 0.02480 Eigenvalues --- 0.02526 0.02566 0.03219 0.04346 0.04465 Eigenvalues --- 0.04983 0.05362 0.05429 0.05542 0.05610 Eigenvalues --- 0.05879 0.06922 0.07864 0.09590 0.12749 Eigenvalues --- 0.15447 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 0.16114 0.17094 Eigenvalues --- 0.18734 0.18960 0.20711 0.21974 0.22073 Eigenvalues --- 0.22373 0.22811 0.23120 0.23542 0.23631 Eigenvalues --- 0.23776 0.23824 0.24561 0.24948 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25166 0.25249 Eigenvalues --- 0.26338 0.27579 0.28972 0.29435 0.29926 Eigenvalues --- 0.30705 0.32667 0.33018 0.34466 0.34574 Eigenvalues --- 0.34688 0.34713 0.34849 0.35012 0.35344 Eigenvalues --- 0.35462 0.35532 0.35553 0.35576 0.35617 Eigenvalues --- 0.35650 0.35830 0.35897 0.36055 0.36151 Eigenvalues --- 0.37841 0.38986 0.40255 0.42164 0.42783 Eigenvalues --- 0.43330 0.43579 0.44303 0.46062 0.46191 Eigenvalues --- 0.46924 0.47077 0.47189 0.47299 0.47430 Eigenvalues --- 0.48192 0.48502 0.48574 0.50506 0.52111 Eigenvalues --- 0.52537 0.53088 0.54058 0.55840 0.59746 Eigenvalues --- 0.63714 0.64997 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.31709542D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40234 0.53892 0.04690 0.00549 -0.05702 RFO-DIIS coefs: 0.06337 Iteration 1 RMS(Cart)= 0.00733850 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28150 -0.00001 0.00020 -0.00026 -0.00006 3.28144 R2 3.24891 0.00001 -0.00010 0.00013 0.00003 3.24895 R3 2.56654 0.00001 -0.00014 0.00019 0.00005 2.56658 R4 2.53985 -0.00007 0.00019 -0.00030 -0.00011 2.53974 R5 2.65535 -0.00018 0.00015 -0.00039 -0.00024 2.65511 R6 1.84365 -0.00000 0.00007 -0.00010 -0.00003 1.84362 R7 2.55509 0.00016 0.00013 -0.00001 0.00012 2.55520 R8 2.54193 -0.00011 -0.00014 0.00007 -0.00007 2.54186 R9 2.73449 -0.00007 0.00039 -0.00059 -0.00020 2.73430 R10 2.48925 0.00005 -0.00003 0.00008 0.00005 2.48930 R11 2.56709 -0.00003 0.00011 -0.00016 -0.00005 2.56704 R12 2.48948 0.00023 0.00023 -0.00011 0.00012 2.48960 R13 2.45590 0.00010 0.00009 -0.00005 0.00004 2.45594 R14 2.61057 0.00009 0.00021 -0.00017 0.00004 2.61061 R15 2.18639 -0.00001 0.00008 -0.00010 -0.00002 2.18636 R16 2.04234 0.00005 0.00002 0.00003 0.00006 2.04239 R17 2.04174 0.00002 -0.00007 0.00011 0.00005 2.04178 R18 2.93272 0.00005 0.00034 -0.00030 0.00003 2.93276 R19 2.05997 0.00002 -0.00011 0.00014 0.00003 2.05999 R20 2.05883 -0.00002 -0.00022 0.00024 0.00002 2.05884 R21 2.95412 0.00031 0.00092 -0.00066 0.00026 2.95438 R22 2.88247 0.00001 -0.00005 0.00009 0.00004 2.88251 R23 2.90093 -0.00000 -0.00002 0.00001 -0.00001 2.90092 R24 2.84702 0.00030 0.00062 -0.00035 0.00027 2.84729 R25 2.06382 -0.00004 -0.00019 0.00021 0.00002 2.06384 R26 2.06186 -0.00001 -0.00002 0.00002 -0.00001 2.06186 R27 2.06376 -0.00002 -0.00008 0.00007 -0.00001 2.06375 R28 2.06211 0.00003 0.00006 -0.00003 0.00003 2.06214 R29 2.57678 -0.00008 -0.00012 0.00007 -0.00004 2.57673 R30 2.03930 0.00002 0.00003 -0.00002 0.00001 2.03932 R31 2.78499 -0.00002 0.00006 -0.00010 -0.00004 2.78495 R32 2.71108 -0.00004 -0.00020 0.00021 0.00001 2.71108 R33 2.64295 0.00005 0.00020 -0.00019 0.00001 2.64295 R34 2.64129 0.00008 0.00029 -0.00028 0.00001 2.64130 R35 2.61472 -0.00008 -0.00006 0.00000 -0.00006 2.61466 R36 2.04862 0.00000 -0.00006 0.00007 0.00002 2.04864 R37 2.64134 0.00008 0.00020 -0.00016 0.00004 2.64138 R38 2.04790 0.00002 -0.00000 0.00002 0.00002 2.04792 R39 2.63984 0.00004 0.00014 -0.00014 0.00000 2.63985 R40 2.61658 -0.00007 -0.00009 0.00004 -0.00005 2.61653 R41 2.04800 0.00002 0.00002 0.00000 0.00003 2.04802 R42 2.04626 0.00000 -0.00002 0.00003 0.00001 2.04627 R43 2.63119 0.00001 0.00005 -0.00004 0.00000 2.63119 R44 2.63158 -0.00002 -0.00002 0.00000 -0.00002 2.63156 R45 2.61509 0.00006 -0.00001 0.00007 0.00006 2.61515 R46 2.04339 -0.00001 0.00002 -0.00004 -0.00002 2.04337 R47 2.61383 0.00002 0.00007 -0.00007 0.00001 2.61383 R48 2.62497 -0.00000 -0.00008 0.00010 0.00002 2.62499 R49 2.04677 0.00001 0.00003 -0.00003 -0.00000 2.04677 R50 2.61168 -0.00003 0.00005 -0.00009 -0.00004 2.61164 R51 2.04733 0.00000 -0.00002 0.00003 0.00001 2.04734 A1 1.56119 0.00019 0.00036 -0.00009 0.00026 1.56145 A2 1.86869 -0.00012 -0.00084 0.00062 -0.00021 1.86848 A3 1.91009 -0.00017 -0.00008 -0.00025 -0.00034 1.90975 A4 2.10753 0.00022 -0.00018 0.00066 0.00048 2.10802 A5 2.26503 -0.00005 0.00024 -0.00037 -0.00013 2.26490 A6 1.78921 0.00035 0.00024 0.00044 0.00067 1.78988 A7 1.78691 0.00026 0.00011 0.00044 0.00055 1.78746 A8 1.96144 0.00011 0.00021 -0.00004 0.00017 1.96162 A9 2.00898 -0.00039 -0.00024 -0.00053 -0.00077 2.00821 A10 2.12367 0.00020 0.00012 0.00028 0.00040 2.12407 A11 2.15051 0.00019 0.00012 0.00025 0.00037 2.15089 A12 1.92958 -0.00005 -0.00002 -0.00009 -0.00011 1.92947 A13 2.14583 -0.00004 -0.00019 0.00011 -0.00008 2.14574 A14 2.20775 0.00009 0.00021 -0.00001 0.00020 2.20794 A15 1.96803 -0.00016 -0.00006 -0.00030 -0.00036 1.96767 A16 1.90186 0.00003 0.00009 -0.00035 -0.00027 1.90159 A17 1.85284 0.00008 0.00009 0.00040 0.00050 1.85333 A18 1.92506 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2.10075 -0.00001 -0.00016 0.00017 0.00001 2.10077 A56 2.09189 0.00002 0.00033 -0.00036 -0.00003 2.09186 A57 2.09362 -0.00004 -0.00018 0.00016 -0.00002 2.09359 A58 2.09615 0.00001 -0.00021 0.00026 0.00006 2.09620 A59 2.09341 0.00004 0.00039 -0.00042 -0.00003 2.09338 A60 2.09137 -0.00002 -0.00028 0.00032 0.00004 2.09141 A61 2.09184 0.00002 0.00034 -0.00037 -0.00003 2.09181 A62 2.09998 -0.00001 -0.00006 0.00005 -0.00001 2.09997 A63 2.10705 -0.00002 0.00002 -0.00005 -0.00004 2.10702 A64 2.08254 0.00003 0.00019 -0.00016 0.00003 2.08257 A65 2.09357 -0.00001 -0.00021 0.00021 0.00001 2.09358 A66 2.10468 0.00006 0.00004 0.00010 0.00014 2.10482 A67 2.13572 -0.00006 0.00004 -0.00020 -0.00016 2.13556 A68 2.04265 0.00000 -0.00008 0.00009 0.00001 2.04267 A69 2.09192 -0.00001 0.00004 -0.00005 -0.00001 2.09192 A70 2.08955 -0.00002 0.00006 -0.00015 -0.00009 2.08945 A71 2.10171 0.00003 -0.00010 0.00020 0.00010 2.10181 A72 2.06973 0.00002 -0.00005 0.00010 0.00005 2.06978 A73 2.07426 0.00000 0.00007 -0.00008 -0.00002 2.07425 A74 2.13919 -0.00003 -0.00002 -0.00002 -0.00004 2.13915 A75 2.06252 0.00001 0.00001 0.00002 0.00003 2.06255 A76 2.09727 -0.00002 0.00006 -0.00012 -0.00006 2.09721 A77 2.12339 0.00000 -0.00008 0.00010 0.00003 2.12342 A78 2.07894 -0.00000 -0.00003 0.00002 -0.00001 2.07892 A79 2.12361 0.00001 -0.00008 0.00013 0.00005 2.12367 A80 2.08063 -0.00000 0.00011 -0.00015 -0.00004 2.08059 A81 2.07896 -0.00005 -0.00004 -0.00005 -0.00009 2.07887 A82 2.05308 0.00003 -0.00004 0.00010 0.00007 2.05315 A83 2.15114 0.00002 0.00008 -0.00006 0.00002 2.15116 A84 3.13883 0.00012 0.00130 0.00135 0.00265 3.14148 A85 3.14255 0.00005 0.00060 0.00113 0.00173 3.14429 D1 -0.00216 0.00009 0.00152 0.00092 0.00244 0.00028 D2 3.11284 0.00004 -0.00107 0.00169 0.00062 3.11345 D3 0.00860 -0.00008 -0.00101 -0.00118 -0.00220 0.00640 D4 -3.11237 -0.00002 -0.00055 -0.00024 -0.00079 -3.11316 D5 1.22756 0.00011 -0.00007 0.00080 0.00073 1.22829 D6 -0.88255 0.00000 -0.00126 0.00127 0.00001 -0.88254 D7 -2.97938 -0.00007 -0.00106 0.00113 0.00007 -2.97931 D8 0.00274 -0.00002 -0.00023 -0.00025 -0.00048 0.00226 D9 3.11250 -0.00002 -0.00098 0.00099 0.00001 3.11251 D10 -0.00382 0.00001 -0.00002 0.00033 0.00030 -0.00352 D11 -3.13728 -0.00001 0.00067 -0.00097 -0.00030 -3.13757 D12 -3.10982 -0.00000 0.00083 -0.00108 -0.00025 -3.11007 D13 0.03991 -0.00002 0.00152 -0.00237 -0.00085 0.03906 D14 -1.57901 -0.00007 -0.00055 -0.00031 -0.00086 -1.57988 D15 2.56057 0.00002 -0.00063 0.00060 -0.00003 2.56054 D16 0.51921 0.00001 -0.00035 0.00021 -0.00014 0.51907 D17 1.52352 -0.00006 -0.00149 0.00121 -0.00027 1.52325 D18 -0.62008 0.00003 -0.00156 0.00212 0.00056 -0.61952 D19 -2.66144 0.00002 -0.00128 0.00173 0.00045 -2.66099 D20 -0.00088 0.00003 0.00041 0.00010 0.00051 -0.00036 D21 3.13412 -0.00000 -0.00008 0.00008 0.00001 3.13413 D22 -0.00131 -0.00002 -0.00043 0.00008 -0.00034 -0.00166 D23 -3.13620 0.00001 0.00007 0.00010 0.00017 -3.13603 D24 0.00302 0.00001 0.00025 -0.00024 0.00001 0.00304 D25 3.13612 0.00003 -0.00047 0.00111 0.00064 3.13676 D26 -0.00490 -0.00008 -0.00159 -0.00039 -0.00197 -0.00687 D27 -3.11947 -0.00001 0.00108 -0.00120 -0.00012 -3.11959 D28 0.01190 0.00001 0.00079 -0.00056 0.00022 0.01212 D29 3.13991 0.00002 0.00067 -0.00014 0.00054 3.14045 D30 0.89635 -0.00001 0.00173 0.00314 0.00488 0.90123 D31 3.01326 0.00011 0.00305 0.00269 0.00574 3.01899 D32 -1.15141 0.00012 0.00272 0.00255 0.00527 -1.14613 D33 3.02694 -0.00008 0.00183 0.00222 0.00406 3.03099 D34 -1.13934 0.00004 0.00315 0.00177 0.00492 -1.13443 D35 0.97918 0.00005 0.00282 0.00163 0.00445 0.98363 D36 -1.16536 -0.00008 0.00156 0.00259 0.00415 -1.16121 D37 0.95155 0.00004 0.00287 0.00214 0.00501 0.95656 D38 3.07007 0.00005 0.00254 0.00200 0.00455 3.07462 D39 -1.04708 0.00007 0.00112 0.00075 0.00187 -1.04521 D40 1.08207 0.00010 0.00278 -0.00033 0.00245 1.08452 D41 -3.13618 0.00012 0.00233 0.00016 0.00249 -3.13369 D42 3.12337 -0.00011 -0.00006 0.00102 0.00096 3.12432 D43 -1.03067 -0.00009 0.00159 -0.00006 0.00154 -1.02913 D44 1.03427 -0.00006 0.00115 0.00042 0.00157 1.03584 D45 1.01325 0.00004 0.00060 0.00114 0.00174 1.01499 D46 -3.14079 0.00007 0.00226 0.00007 0.00233 -3.13847 D47 -1.07586 0.00009 0.00181 0.00055 0.00236 -1.07350 D48 -0.01837 0.00005 0.00319 -0.00062 0.00257 -0.01581 D49 3.14152 0.00007 0.00309 -0.00024 0.00285 -3.13881 D50 2.06031 0.00006 0.00291 -0.00028 0.00263 2.06294 D51 -1.06298 0.00008 0.00281 0.00010 0.00292 -1.06006 D52 -2.11313 0.00002 0.00290 -0.00059 0.00232 -2.11081 D53 1.04677 0.00004 0.00280 -0.00020 0.00260 1.04936 D54 0.99846 0.00014 0.00218 -0.00198 0.00020 0.99867 D55 3.09391 0.00013 0.00223 -0.00208 0.00015 3.09405 D56 -1.09688 0.00014 0.00192 -0.00161 0.00031 -1.09657 D57 -1.14484 -0.00015 -0.00015 -0.00081 -0.00096 -1.14580 D58 0.95060 -0.00015 -0.00011 -0.00091 -0.00102 0.94958 D59 3.04300 -0.00014 -0.00041 -0.00044 -0.00085 3.04215 D60 3.07559 0.00000 0.00125 -0.00179 -0.00054 3.07505 D61 -1.11215 -0.00000 0.00129 -0.00189 -0.00060 -1.11275 D62 0.98025 0.00001 0.00099 -0.00142 -0.00043 0.97982 D63 2.38751 0.00003 0.00172 -0.00358 -0.00187 2.38564 D64 -0.78343 -0.00004 -0.00118 -0.00271 -0.00389 -0.78732 D65 -1.74426 0.00001 0.00297 -0.00433 -0.00136 -1.74562 D66 1.36798 -0.00006 0.00007 -0.00345 -0.00338 1.36460 D67 0.32677 -0.00003 0.00172 -0.00350 -0.00178 0.32499 D68 -2.84417 -0.00010 -0.00117 -0.00263 -0.00380 -2.84797 D69 -0.01327 0.00006 0.00037 0.00124 0.00161 -0.01166 D70 -3.14017 0.00005 0.00049 0.00078 0.00127 -3.13890 D71 3.10571 -0.00000 -0.00014 0.00020 0.00006 3.10578 D72 -0.02119 -0.00001 -0.00002 -0.00026 -0.00028 -0.02147 D73 2.84451 0.00000 -0.00042 0.00051 0.00009 2.84460 D74 -0.30004 -0.00000 -0.00043 0.00046 0.00003 -0.30001 D75 -0.31250 0.00001 -0.00055 0.00099 0.00044 -0.31206 D76 2.82614 0.00000 -0.00056 0.00094 0.00039 2.82652 D77 3.12719 -0.00000 0.00005 -0.00014 -0.00009 3.12711 D78 -0.03330 -0.00000 0.00025 -0.00036 -0.00010 -0.03340 D79 -0.01147 -0.00000 0.00006 -0.00009 -0.00003 -0.01151 D80 3.11122 0.00000 0.00026 -0.00031 -0.00005 3.11118 D81 -3.13029 0.00000 -0.00008 0.00015 0.00007 -3.13022 D82 0.00466 -0.00000 -0.00026 0.00029 0.00004 0.00469 D83 0.00841 -0.00000 -0.00009 0.00010 0.00001 0.00842 D84 -3.13983 -0.00000 -0.00026 0.00024 -0.00002 -3.13985 D85 0.00651 0.00000 0.00003 -0.00001 0.00002 0.00653 D86 3.13876 0.00000 0.00009 -0.00006 0.00002 3.13879 D87 -3.11639 -0.00000 -0.00017 0.00021 0.00004 -3.11636 D88 0.01586 0.00000 -0.00012 0.00016 0.00004 0.01590 D89 3.14013 0.00000 -0.00007 0.00010 0.00003 3.14016 D90 0.00165 -0.00000 -0.00009 0.00010 0.00000 0.00165 D91 0.00782 -0.00000 -0.00012 0.00015 0.00003 0.00785 D92 -3.13066 -0.00000 -0.00014 0.00015 0.00000 -3.13065 D93 3.14004 -0.00000 0.00004 -0.00008 -0.00005 3.14000 D94 0.00103 0.00000 0.00017 -0.00019 -0.00002 0.00101 D95 -0.00466 -0.00000 0.00006 -0.00008 -0.00002 -0.00469 D96 3.13950 0.00000 0.00019 -0.00019 0.00001 3.13951 D97 -0.00044 0.00000 0.00003 -0.00002 0.00002 -0.00042 D98 -3.13534 0.00000 0.00020 -0.00016 0.00005 -3.13529 D99 3.13857 -0.00000 -0.00010 0.00009 -0.00001 3.13855 D100 0.00367 0.00000 0.00007 -0.00005 0.00002 0.00368 D101 -3.12476 -0.00000 -0.00004 -0.00001 -0.00004 -3.12481 D102 0.01331 0.00001 0.00040 -0.00036 0.00004 0.01336 D103 -0.00053 -0.00002 0.00006 -0.00037 -0.00031 -0.00084 D104 3.13755 -0.00001 0.00050 -0.00072 -0.00023 3.13732 D105 -0.01442 0.00003 0.00071 -0.00068 0.00003 -0.01439 D106 3.12417 -0.00000 -0.00012 0.00009 -0.00003 3.12414 D107 -3.13832 0.00005 0.00061 -0.00031 0.00030 -3.13802 D108 0.00026 0.00002 -0.00021 0.00046 0.00025 0.00051 D109 -3.14112 0.00001 -0.00002 0.00011 0.00009 -3.14104 D110 0.00043 0.00002 0.00009 0.00013 0.00022 0.00065 D111 0.00401 -0.00001 -0.00047 0.00047 -0.00000 0.00401 D112 -3.13762 0.00000 -0.00036 0.00049 0.00013 -3.13749 D113 3.14152 0.00001 0.00003 0.00007 0.00010 -3.14156 D114 -0.00086 0.00000 0.00003 0.00004 0.00007 -0.00079 D115 -0.00003 0.00000 -0.00008 0.00005 -0.00003 -0.00006 D116 3.14077 -0.00001 -0.00008 0.00001 -0.00007 3.14071 D117 -0.00024 -0.00001 -0.00007 0.00002 -0.00005 -0.00029 D118 -3.14104 -0.00001 -0.00018 0.00013 -0.00005 -3.14109 D119 -3.14103 -0.00000 -0.00007 0.00006 -0.00001 -3.14105 D120 0.00135 -0.00001 -0.00019 0.00017 -0.00001 0.00134 D121 3.13875 -0.00003 -0.00060 0.00048 -0.00012 3.13863 D122 0.00013 -0.00000 0.00022 -0.00028 -0.00006 0.00006 D123 -0.00362 -0.00003 -0.00048 0.00037 -0.00012 -0.00373 D124 3.14094 0.00000 0.00033 -0.00039 -0.00006 3.14088 Item Value Threshold Converged? Maximum Force 0.000385 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.037831 0.000006 NO RMS Displacement 0.007339 0.000004 NO Predicted change in Energy=-4.146924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976096 7.920562 6.663698 2 9 0 -2.010820 10.809181 2.821925 3 9 0 2.347389 9.407118 -0.072796 4 8 0 1.086482 8.424719 4.447039 5 7 0 1.128927 11.184421 5.098012 6 7 0 2.118798 10.904395 5.975544 7 7 0 2.740540 12.575154 4.590445 8 7 0 -0.487350 7.383777 6.488827 9 7 0 3.764237 4.260016 12.001150 10 6 0 3.057786 11.761622 5.631032 11 6 0 1.522223 12.179353 4.282716 12 6 0 -0.104397 10.427828 5.106837 13 6 0 -0.056968 9.192328 4.168843 14 6 0 -1.347835 8.332965 4.367197 15 6 0 -1.357573 7.109375 3.440231 16 6 0 -1.471720 7.875940 5.797576 17 6 0 -2.192126 7.229336 8.028791 18 6 0 -0.871507 7.016845 7.764073 19 6 0 2.983792 4.730341 11.288206 20 6 0 0.123680 6.437716 8.683908 21 6 0 -0.113279 6.380212 10.061080 22 6 0 0.818145 5.819660 10.917016 23 6 0 2.014605 5.310794 10.403926 24 6 0 2.266340 5.371604 9.031193 25 6 0 1.326160 5.931313 8.182706 26 6 0 0.057869 9.654099 2.719603 27 6 0 1.167662 9.310531 1.952136 28 6 0 1.265559 9.754417 0.645040 29 6 0 0.294564 10.540152 0.050922 30 6 0 -0.817667 10.890891 0.805561 31 6 0 -0.912530 10.445599 2.110436 32 1 0 4.003725 11.807477 6.151803 33 1 0 0.895329 12.579045 3.498715 34 1 0 0.945646 8.006498 5.317126 35 1 0 -2.208667 8.963188 4.133646 36 1 0 -2.742464 7.002421 8.928915 37 1 0 -1.026818 6.792693 10.474069 38 1 0 0.628734 5.780960 11.983346 39 1 0 3.195358 4.978357 8.635171 40 1 0 1.516675 5.974190 7.117619 41 1 0 1.949501 8.700577 2.383302 42 1 0 0.411385 10.866632 -0.975174 43 1 0 -1.612239 11.503623 0.396933 44 1 0 -0.925679 11.086177 4.823297 45 1 0 -0.254691 10.103946 6.136161 46 1 0 -0.467992 6.501484 3.612236 47 1 0 -2.241852 6.496176 3.626505 48 1 0 -1.370197 7.417302 2.393419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902561 0.000000 3 F 8.713764 5.416564 0.000000 4 O 4.655351 4.233194 4.794152 0.000000 5 N 5.473150 3.896073 5.601848 2.835757 0.000000 6 N 5.944305 5.196934 6.235103 3.090437 1.352154 7 N 7.657907 5.368589 5.651268 4.470188 2.188392 8 N 2.551975 5.244094 7.428629 2.780181 4.357937 9 N 9.344522 12.668900 13.201526 9.032150 10.126478 10 C 7.226886 5.872733 6.211441 4.052505 2.082731 11 C 6.636358 4.061240 5.228448 3.783404 1.345094 12 C 4.117870 3.000117 5.820799 2.421976 1.446928 13 C 4.045120 2.871574 4.880427 1.405024 2.497626 14 C 2.845212 2.993169 5.875544 2.437353 3.846978 15 C 3.697078 3.807571 5.598904 2.952490 5.053407 16 C 1.736464 4.212960 7.168776 2.944402 4.266005 17 C 1.719268 6.321362 9.538639 5.000716 5.938145 18 C 2.541029 6.332826 8.802909 4.101042 5.336507 19 C 8.190473 11.557524 12.302423 8.003111 9.133136 20 C 3.986062 7.617654 9.510105 4.777681 6.033273 21 C 4.702191 8.696079 10.858751 6.094004 7.018229 22 C 6.074601 9.921132 11.661235 6.979896 7.920736 23 C 6.760717 10.194265 11.253991 6.785459 7.964713 24 C 6.291689 9.296039 9.958642 5.632765 7.110025 25 C 4.977339 7.979161 9.015400 4.497747 6.095029 26 C 5.269343 2.371531 3.619446 2.356576 3.024215 27 C 6.426629 3.620115 2.345513 2.648734 3.661898 28 C 7.588077 4.072593 1.343972 4.031793 4.678946 29 C 7.828683 3.614640 2.348013 4.942472 5.156002 30 C 6.913714 2.344358 3.604257 4.792509 4.722343 31 C 5.600563 1.358178 4.058573 3.679635 3.693103 32 H 8.005501 6.946900 6.873922 4.781169 3.124601 33 H 6.834216 3.469317 4.992523 4.265475 2.134782 34 H 4.147374 4.777212 5.742636 0.975600 3.190736 35 H 2.842038 2.273201 6.216821 3.353531 4.123519 36 H 2.455357 7.233399 10.616966 6.063907 6.866776 37 H 4.426138 8.698031 11.377910 6.592013 7.268872 38 H 6.772839 10.778770 12.706429 7.999682 8.766721 39 H 7.115485 9.741490 9.806205 5.819383 7.436186 40 H 4.917256 7.367045 8.011064 3.649953 5.601399 41 H 6.572041 4.508075 2.586490 2.253865 3.769943 42 H 8.860402 4.504257 2.587002 5.984905 6.123679 43 H 7.346480 2.553762 4.504957 5.759002 5.451241 44 H 4.196714 2.293414 6.124045 3.357636 2.075218 45 H 3.528669 3.816478 6.768126 2.733438 2.039505 46 H 4.197118 4.643400 5.472525 2.610003 5.166002 47 H 3.434026 4.393488 6.574157 3.933238 5.958786 48 H 4.589931 3.478341 4.884877 3.356712 5.267981 6 7 8 9 10 6 N 0.000000 7 N 2.257543 0.000000 8 N 4.410240 6.401056 0.000000 9 N 9.119384 11.185170 7.630176 0.000000 10 C 1.317279 1.358419 5.698186 9.866690 0.000000 11 C 2.201610 1.317442 5.648261 11.283473 2.085764 12 C 2.434002 3.601575 3.364936 10.026953 3.471771 13 C 3.305949 4.409911 2.972946 10.013708 4.294294 14 C 4.606146 5.895831 2.478448 10.049847 5.723851 15 C 5.737173 6.927645 3.182219 10.375024 6.777788 16 C 4.700535 6.425178 1.299629 8.886759 5.970149 17 C 6.025442 8.045570 2.302521 7.750791 7.338422 18 C 5.220518 7.349395 1.381474 6.858793 6.519365 19 C 8.190942 10.317959 6.490269 1.156974 9.024855 20 C 5.591687 7.827679 2.467139 5.385177 6.802427 21 C 6.491687 8.743537 3.729352 4.826410 7.657711 22 C 7.208632 9.452926 4.874387 3.505323 8.262235 23 C 7.135110 9.332442 5.087734 2.591616 8.092090 24 C 6.322225 8.475626 4.253854 3.507131 7.281470 25 C 5.498307 7.684103 2.875361 4.828868 6.595610 26 C 4.051151 4.385127 4.433810 11.356954 4.681621 27 C 4.430900 4.482453 5.199327 11.542642 4.807774 28 C 5.519487 5.069354 6.545415 12.860524 5.665780 29 C 6.209802 5.543582 7.212538 13.938676 6.345472 30 C 5.945733 5.461037 6.686439 13.795056 6.249999 31 C 4.933407 4.902078 5.359648 12.568206 5.467167 32 H 2.097516 2.150070 6.312880 9.551774 1.080789 33 H 3.230481 2.143990 6.151696 12.236351 3.145025 34 H 3.194935 4.962089 1.952983 8.164359 4.319795 35 H 5.088008 6.144072 3.317280 10.940431 6.148896 36 H 6.897802 8.940974 3.344399 7.700426 8.195665 37 H 6.858405 9.069007 4.064796 5.630332 8.051662 38 H 8.035145 10.260398 5.831330 3.484962 9.056517 39 H 6.584112 8.618468 4.894403 3.488475 7.420004 40 H 5.096451 7.173366 2.529513 5.642588 6.170845 41 H 4.217781 4.528749 4.952528 10.747784 4.598482 42 H 7.157456 6.270576 8.285488 14.942356 7.172615 43 H 6.737998 6.138437 7.439736 14.698102 7.019366 44 H 3.260301 3.963892 4.083367 10.959624 4.120274 45 H 2.509974 4.179416 2.752784 9.203336 3.738389 46 H 5.626929 6.938374 3.008919 9.659701 6.646480 47 H 6.630660 7.918800 3.472607 10.545530 7.734935 48 H 6.096271 6.951872 4.189619 11.341930 6.997306 11 12 13 14 15 11 C 0.000000 12 C 2.528420 0.000000 13 C 3.380700 1.551948 0.000000 14 C 4.799903 2.545910 1.563389 0.000000 15 C 5.891323 3.919203 2.561473 1.535100 0.000000 16 C 5.456909 2.976377 2.527285 1.506719 2.481477 17 C 7.234095 4.809031 4.828192 3.916388 4.665378 18 C 6.670928 4.391374 4.280406 3.673939 4.352061 19 C 10.329611 8.955869 8.935372 8.924251 9.278899 20 C 7.368366 5.363623 5.292101 4.938757 5.490117 21 C 8.348317 6.397483 6.529136 6.144727 6.776104 22 C 9.217123 7.472916 7.594640 7.342227 7.892999 23 C 9.213510 7.663769 7.631119 7.541990 7.943521 24 C 8.333498 6.825420 6.605917 6.601877 6.885597 25 C 7.367928 5.632593 5.353350 5.241783 5.575063 26 C 3.311278 2.514731 1.525358 2.536920 2.999734 27 C 3.713147 3.580311 2.535248 3.621585 3.665560 28 C 4.379370 4.715707 3.805550 4.764956 4.657270 29 C 4.701298 5.072875 4.347123 5.118532 5.097764 30 C 4.384727 4.384536 3.843884 4.416935 4.640350 31 C 3.694959 3.103516 2.557286 3.121807 3.618951 32 H 3.128838 4.457808 5.221145 6.625424 7.626814 33 H 1.080466 2.865875 3.581311 4.880086 5.915765 34 H 4.337645 2.647575 1.931316 2.503798 3.103608 35 H 4.928030 2.742302 2.164152 1.092135 2.154486 36 H 8.159372 5.770710 5.887773 4.952233 5.661715 37 H 8.593403 6.547690 6.815771 6.306296 7.048728 38 H 10.051739 8.331700 8.554184 8.271957 8.871015 39 H 8.578904 7.282462 6.948616 7.078813 7.228957 40 H 6.822079 5.148399 4.639833 4.618881 4.803450 41 H 3.986505 3.823550 2.730548 3.865670 3.819131 42 H 5.531962 6.119595 5.429877 6.168894 6.061518 43 H 5.037933 5.061039 4.689164 5.087827 5.351256 44 H 2.734865 1.090102 2.183949 2.822484 4.232536 45 H 3.301515 1.089494 2.177265 2.731405 4.177540 46 H 6.053817 4.216896 2.778380 2.167583 1.091088 47 H 6.848166 4.713596 3.512419 2.172944 1.092090 48 H 5.883253 4.245957 2.833270 2.175945 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.432160 0.000000 18 C 2.228321 1.363548 0.000000 19 C 7.739083 6.607487 5.701836 0.000000 20 C 3.597875 2.533535 1.473731 4.228207 0.000000 21 C 4.718054 3.028665 2.501289 3.717494 1.398591 22 C 5.973311 4.403495 3.772165 2.452432 2.418894 23 C 6.320831 5.197947 4.267209 1.434643 2.793566 24 C 5.540855 4.932940 3.762776 2.453582 2.418303 25 C 4.159153 3.753250 2.486638 3.719437 1.397714 26 C 3.869807 6.255352 5.767627 10.306570 6.776606 27 C 4.879733 7.248812 6.572504 10.556451 7.393221 28 C 6.129436 8.535303 7.920983 11.894143 8.770849 29 C 6.575850 8.988410 8.559562 12.932997 9.559688 30 C 5.868383 8.214084 7.964422 12.739282 9.098641 31 C 4.528889 6.856284 6.612235 11.492474 7.768358 32 H 6.750033 7.929125 7.022638 8.803905 7.092294 33 H 5.745160 7.659853 7.228627 11.253444 8.074503 34 H 2.468104 4.219328 3.204529 7.109222 3.804199 35 H 2.119873 4.263646 4.330849 9.801345 5.702871 36 H 3.490432 1.079160 2.203984 6.596863 2.931501 37 H 4.820887 2.743717 2.723682 4.582697 2.157390 38 H 6.860364 5.068880 4.645470 2.670827 3.401866 39 H 6.183005 5.870229 4.631806 2.672989 3.401075 40 H 3.780169 4.020054 2.684855 4.592754 2.146755 41 H 4.903268 7.154661 6.304422 9.804583 6.939150 42 H 7.639402 10.053834 9.635409 13.952127 10.629955 43 H 6.507439 8.766473 8.657633 13.624268 9.866650 44 H 3.398970 5.172456 5.021012 9.872977 6.132998 45 H 2.561212 3.949567 3.544115 8.118311 4.480561 46 H 2.769894 4.796704 4.203115 8.600714 5.106467 47 H 2.685219 4.463196 4.389580 9.440720 5.583591 48 H 3.436414 5.698098 5.408603 10.261298 6.539229 21 22 23 24 25 21 C 0.000000 22 C 1.383617 0.000000 23 C 2.406052 1.397756 0.000000 24 C 2.782182 2.419576 1.396948 0.000000 25 C 2.408688 2.783343 2.406827 1.384609 0.000000 26 C 8.040205 9.081769 9.041124 7.940609 6.731507 27 C 8.716796 9.626911 9.388714 8.175285 7.089727 28 C 10.096943 11.008905 10.749079 9.515155 8.451994 29 C 10.847796 11.858717 11.725588 10.547372 9.403802 30 C 10.320223 11.429558 11.458091 10.374712 9.144161 31 C 8.965428 10.097049 10.184121 9.151366 7.890689 32 H 7.854130 8.289097 8.015238 7.261532 6.769285 33 H 9.083361 10.036256 10.087725 9.188862 8.143569 34 H 5.125546 6.013093 5.855342 4.741433 3.558473 35 H 6.796829 8.065822 8.395977 7.543947 6.171074 36 H 2.929429 4.246105 5.259939 5.268599 4.272914 37 H 1.084092 2.132343 3.383962 3.866041 3.395412 38 H 2.145878 1.083712 2.153197 3.400666 3.867023 39 H 3.865940 3.400846 2.152484 1.083768 2.146334 40 H 3.389036 3.866167 3.389372 2.141698 1.082842 41 H 8.281752 9.077661 8.707771 7.441566 6.456815 42 H 11.924854 12.925230 12.764074 11.565620 10.443226 43 H 11.040469 12.201900 12.314424 11.278097 10.015143 44 H 7.088051 8.240785 8.552412 7.781498 6.552025 45 H 5.412132 6.508660 6.807189 6.093592 4.909002 46 H 6.459730 7.448413 7.328580 6.174001 4.943003 47 H 6.778497 7.935541 8.090488 7.127350 5.814530 48 H 7.838904 8.943882 8.947764 7.840238 6.557008 26 27 28 29 30 26 C 0.000000 27 C 1.392367 0.000000 28 C 2.402580 1.383878 0.000000 29 C 2.821874 2.426702 1.383180 0.000000 30 C 2.441265 2.784548 2.378480 1.389084 0.000000 31 C 1.392563 2.375003 2.714625 2.389061 1.382022 32 H 5.655688 5.649353 6.483598 7.251533 7.257289 33 H 3.140647 3.626190 4.032252 4.050343 3.610720 34 H 3.201541 3.615653 4.998595 5.880154 5.637660 35 H 2.759358 4.034753 4.986648 5.041985 4.089874 36 H 7.309502 8.324176 9.605223 10.027853 9.209448 37 H 8.336422 9.153064 10.518394 11.154886 10.503286 38 H 10.057038 10.647698 12.031254 12.850848 12.375231 39 H 8.167028 8.218408 9.506685 10.631909 10.600246 40 H 5.917127 6.159155 7.499830 8.501751 8.334577 41 H 2.144895 1.081304 2.144740 3.400419 3.865741 42 H 3.904688 3.400376 2.142832 1.083102 2.163833 43 H 3.406582 3.867320 3.376833 2.164232 1.083404 44 H 2.728322 3.972224 4.902340 4.956076 4.023929 45 H 3.460191 4.489840 5.708392 6.125527 5.417705 46 H 3.318479 3.649937 4.731915 5.438316 5.221742 47 H 4.010445 4.727462 5.639787 5.964222 5.412906 48 H 2.673767 3.196838 3.932702 4.243926 3.859067 31 32 33 34 35 31 C 0.000000 32 H 6.508219 0.000000 33 H 3.122060 4.158884 0.000000 34 H 4.436766 4.949340 4.921111 0.000000 35 H 2.823276 7.124377 4.807530 3.502224 0.000000 36 H 7.854667 8.735672 8.591818 5.258835 5.208086 37 H 9.127274 8.314830 9.264560 5.653141 6.805056 38 H 11.027633 9.039710 10.875384 7.035051 8.932817 39 H 9.451859 7.311460 9.457472 5.023969 8.083693 40 H 7.139077 6.414472 7.556894 2.774550 5.631730 41 H 3.363150 5.298515 4.171083 3.177545 4.519185 42 H 3.383934 8.036411 4.814794 6.932449 6.048786 43 H 2.131924 8.046732 4.131039 6.555987 4.557692 44 H 2.787494 5.155989 2.701710 3.637327 2.574637 45 H 4.093402 4.586542 3.795363 2.551650 3.021493 46 H 4.243708 7.389128 6.229629 2.677702 3.059708 47 H 4.434355 8.578711 6.845402 3.911447 2.518818 48 H 3.075731 7.891649 5.744377 3.776023 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.318389 0.000000 38 H 4.710254 2.458124 0.000000 39 H 6.280195 4.949761 4.294416 0.000000 40 H 4.741131 4.290112 4.949856 2.472372 0.000000 41 H 8.230633 8.829440 10.120742 7.381934 5.480354 42 H 11.089178 12.237262 13.922447 11.609523 9.521080 43 H 9.712515 11.139311 13.115479 11.556844 9.248371 44 H 6.069092 7.097567 9.045873 8.295710 6.112399 45 H 4.858801 5.511626 7.325177 6.664799 4.599553 46 H 5.804416 6.890707 8.473337 6.400775 4.062592 47 H 5.349996 6.960845 8.865021 7.546772 5.156247 48 H 6.690886 8.112025 9.931769 8.108774 5.721422 41 42 43 44 45 41 H 0.000000 42 H 4.282167 0.000000 43 H 4.948608 2.526557 0.000000 44 H 4.462210 5.954679 4.498702 0.000000 45 H 4.572948 7.183066 6.061417 1.771614 0.000000 46 H 3.491498 6.393133 6.055483 4.763985 4.403797 47 H 4.896160 6.878663 5.991751 4.922675 4.823193 48 H 3.559114 5.139974 4.554400 4.422956 4.740309 46 47 48 46 H 0.000000 47 H 1.773926 0.000000 48 H 1.771500 1.768829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306882 0.0724604 0.0654028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5855437325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.004887 0.001245 -0.001407 Rot= 1.000000 -0.000034 -0.000033 0.000121 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3095 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886450 A.U. after 8 cycles NFock= 8 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 0.000059847 0.000051645 0.000051645 2 9 -0.000009783 0.000013993 -0.000004905 3 9 -0.000027635 0.000011794 0.000019697 4 8 -0.000029325 0.000012901 0.000035778 5 7 -0.000006496 -0.000082173 -0.000010798 6 7 -0.000005542 0.000051348 -0.000068918 7 7 -0.000028635 -0.000039514 0.000025288 8 7 0.000069711 -0.000009393 -0.000007683 9 7 0.000002569 0.000028319 0.000057397 10 6 0.000104354 0.000013641 0.000057235 11 6 -0.000018569 0.000068251 -0.000022368 12 6 -0.000012091 0.000089600 0.000029156 13 6 0.000064414 -0.000063904 0.000051309 14 6 -0.000032813 -0.000038683 0.000004577 15 6 0.000010182 0.000003332 -0.000019811 16 6 -0.000082128 -0.000018278 -0.000022914 17 6 -0.000027854 -0.000058245 0.000025086 18 6 -0.000029669 0.000060185 -0.000013879 19 6 -0.000013237 -0.000051509 -0.000133779 20 6 -0.000031880 0.000017009 0.000003383 21 6 -0.000010835 -0.000008282 0.000071790 22 6 -0.000068433 0.000035835 0.000013607 23 6 0.000014813 0.000019239 0.000048195 24 6 0.000020796 0.000001675 -0.000045794 25 6 0.000073000 -0.000030966 -0.000015440 26 6 0.000035438 0.000022845 0.000000010 27 6 -0.000011323 0.000002198 0.000004584 28 6 0.000056132 -0.000024134 -0.000055819 29 6 -0.000031544 0.000020680 0.000032528 30 6 -0.000003417 0.000006390 -0.000004904 31 6 0.000006990 -0.000026908 -0.000045104 32 1 0.000004642 -0.000002060 0.000006752 33 1 -0.000003409 -0.000020049 0.000006356 34 1 -0.000030039 0.000013413 -0.000062798 35 1 0.000008025 -0.000040582 0.000002976 36 1 -0.000009464 -0.000011073 0.000002821 37 1 0.000004429 -0.000008454 0.000007875 38 1 -0.000017170 0.000005843 0.000005597 39 1 0.000009480 -0.000002902 -0.000016727 40 1 0.000007835 -0.000006867 0.000002994 41 1 -0.000006265 -0.000001841 0.000004369 42 1 0.000003511 -0.000000016 -0.000005736 43 1 0.000001320 0.000000084 -0.000000859 44 1 -0.000000455 -0.000034315 0.000021370 45 1 -0.000023143 0.000008420 -0.000017504 46 1 -0.000001222 0.000004170 0.000006451 47 1 0.000015504 0.000016366 -0.000003022 48 1 -0.000000616 0.000000971 -0.000020061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133779 RMS 0.000034462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105941 RMS 0.000022624 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= -3.87D-06 DEPred=-4.15D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 4.4481D-01 5.8465D-02 Trust test= 9.33D-01 RLast= 1.95D-02 DXMaxT set to 2.64D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00262 0.00301 0.00498 0.00776 0.00915 Eigenvalues --- 0.01097 0.01113 0.01282 0.01519 0.01608 Eigenvalues --- 0.01661 0.01762 0.01811 0.01912 0.01976 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 0.02387 0.02461 0.02484 Eigenvalues --- 0.02550 0.02753 0.03245 0.04411 0.04568 Eigenvalues --- 0.05071 0.05410 0.05472 0.05575 0.05613 Eigenvalues --- 0.05877 0.06892 0.07982 0.09587 0.12748 Eigenvalues --- 0.15727 0.15935 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16059 0.16270 0.17583 Eigenvalues --- 0.18713 0.19078 0.20731 0.22006 0.22079 Eigenvalues --- 0.22367 0.22892 0.23068 0.23542 0.23663 Eigenvalues --- 0.23773 0.24111 0.24568 0.24911 0.24991 Eigenvalues --- 0.24999 0.24999 0.25094 0.25148 0.25203 Eigenvalues --- 0.26399 0.27721 0.28971 0.29343 0.29870 Eigenvalues --- 0.30640 0.31684 0.32970 0.34560 0.34645 Eigenvalues --- 0.34685 0.34714 0.34947 0.35029 0.35314 Eigenvalues --- 0.35468 0.35529 0.35533 0.35577 0.35618 Eigenvalues --- 0.35651 0.35826 0.35923 0.36008 0.36119 Eigenvalues --- 0.38521 0.38678 0.40373 0.42173 0.42785 Eigenvalues --- 0.43418 0.43485 0.44091 0.46063 0.46657 Eigenvalues --- 0.46922 0.47077 0.47205 0.47305 0.47437 Eigenvalues --- 0.48213 0.48514 0.48601 0.50374 0.52182 Eigenvalues --- 0.52567 0.53164 0.54054 0.56023 0.59926 Eigenvalues --- 0.63816 0.65027 1.29944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.54151368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33142 -0.32878 0.07242 -0.00192 -0.01708 RFO-DIIS coefs: -0.06601 0.00995 Iteration 1 RMS(Cart)= 0.00290742 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28144 0.00001 -0.00014 0.00003 -0.00011 3.28133 R2 3.24895 -0.00001 0.00002 -0.00001 0.00001 3.24896 R3 2.56658 0.00001 0.00001 0.00006 0.00007 2.56665 R4 2.53974 -0.00004 0.00004 -0.00017 -0.00012 2.53962 R5 2.65511 -0.00007 0.00000 -0.00024 -0.00024 2.65487 R6 1.84362 -0.00006 0.00010 -0.00018 -0.00007 1.84354 R7 2.55520 0.00002 -0.00003 0.00003 -0.00001 2.55519 R8 2.54186 0.00002 -0.00003 0.00008 0.00005 2.54191 R9 2.73430 0.00003 -0.00000 -0.00008 -0.00008 2.73421 R10 2.48930 0.00001 0.00002 0.00002 0.00004 2.48934 R11 2.56704 0.00000 -0.00002 -0.00002 -0.00004 2.56700 R12 2.48960 0.00003 0.00002 -0.00002 0.00000 2.48960 R13 2.45594 0.00003 0.00007 -0.00001 0.00006 2.45600 R14 2.61061 0.00002 0.00001 -0.00000 0.00001 2.61062 R15 2.18636 0.00003 -0.00001 -0.00001 -0.00001 2.18635 R16 2.04239 0.00001 -0.00000 0.00002 0.00002 2.04242 R17 2.04178 -0.00001 0.00001 0.00000 0.00001 2.04179 R18 2.93276 0.00005 -0.00002 0.00011 0.00009 2.93285 R19 2.05999 -0.00003 0.00003 -0.00003 -0.00001 2.05999 R20 2.05884 -0.00002 -0.00001 0.00002 0.00001 2.05886 R21 2.95438 0.00004 0.00021 -0.00008 0.00012 2.95450 R22 2.88251 0.00006 -0.00009 0.00023 0.00014 2.88265 R23 2.90092 0.00000 0.00001 0.00000 0.00001 2.90093 R24 2.84729 0.00003 0.00016 -0.00006 0.00010 2.84738 R25 2.06384 -0.00003 0.00000 -0.00003 -0.00003 2.06381 R26 2.06186 -0.00000 0.00000 -0.00001 -0.00000 2.06185 R27 2.06375 -0.00002 0.00001 -0.00004 -0.00003 2.06372 R28 2.06214 0.00002 -0.00000 0.00004 0.00004 2.06218 R29 2.57673 -0.00000 -0.00003 0.00003 -0.00000 2.57673 R30 2.03932 0.00001 -0.00000 0.00002 0.00001 2.03933 R31 2.78495 -0.00000 0.00000 -0.00003 -0.00003 2.78492 R32 2.71108 -0.00004 0.00002 -0.00005 -0.00003 2.71105 R33 2.64295 0.00005 -0.00001 0.00005 0.00004 2.64299 R34 2.64130 0.00008 -0.00003 0.00008 0.00006 2.64135 R35 2.61466 -0.00005 0.00000 -0.00009 -0.00008 2.61458 R36 2.04864 -0.00000 0.00000 0.00001 0.00001 2.04865 R37 2.64138 0.00008 -0.00002 0.00011 0.00009 2.64146 R38 2.04792 0.00001 -0.00000 0.00003 0.00003 2.04795 R39 2.63985 0.00003 -0.00002 0.00003 0.00002 2.63986 R40 2.61653 -0.00004 0.00001 -0.00008 -0.00006 2.61647 R41 2.04802 0.00002 -0.00000 0.00004 0.00004 2.04806 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04628 R43 2.63119 0.00001 -0.00003 0.00001 -0.00002 2.63118 R44 2.63156 0.00003 -0.00000 0.00005 0.00005 2.63162 R45 2.61515 0.00003 -0.00001 0.00007 0.00007 2.61522 R46 2.04337 -0.00000 0.00000 -0.00001 -0.00001 2.04336 R47 2.61383 0.00002 -0.00002 0.00002 0.00000 2.61383 R48 2.62499 -0.00002 0.00003 -0.00003 -0.00000 2.62499 R49 2.04677 0.00001 -0.00001 0.00001 0.00000 2.04677 R50 2.61164 -0.00001 -0.00001 -0.00003 -0.00005 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00001 2.04734 A1 1.56145 0.00004 0.00011 0.00005 0.00016 1.56161 A2 1.86848 -0.00005 -0.00008 -0.00008 -0.00016 1.86832 A3 1.90975 -0.00004 0.00004 -0.00020 -0.00016 1.90959 A4 2.10802 0.00003 0.00018 0.00015 0.00033 2.10835 A5 2.26490 0.00001 -0.00020 0.00006 -0.00014 2.26476 A6 1.78988 0.00008 -0.00005 0.00035 0.00030 1.79018 A7 1.78746 0.00005 -0.00005 0.00030 0.00025 1.78771 A8 1.96162 -0.00002 0.00014 -0.00012 0.00002 1.96164 A9 2.00821 -0.00008 0.00005 -0.00039 -0.00034 2.00787 A10 2.12407 0.00003 -0.00004 0.00018 0.00014 2.12422 A11 2.15089 0.00004 -0.00002 0.00021 0.00019 2.15108 A12 1.92947 -0.00001 0.00001 -0.00006 -0.00005 1.92942 A13 2.14574 -0.00001 0.00003 -0.00006 -0.00003 2.14572 A14 2.20794 0.00002 -0.00004 0.00012 0.00008 2.20802 A15 1.96767 -0.00001 0.00005 -0.00009 -0.00004 1.96764 A16 1.90159 0.00002 -0.00022 0.00024 0.00002 1.90162 A17 1.85333 0.00001 0.00007 0.00013 0.00020 1.85353 A18 1.92475 0.00000 -0.00001 -0.00008 -0.00009 1.92466 A19 1.91620 -0.00001 0.00006 -0.00005 0.00001 1.91620 A20 1.89795 -0.00001 0.00006 -0.00015 -0.00009 1.89785 A21 1.91785 0.00000 0.00009 -0.00002 0.00007 1.91793 A22 1.92467 -0.00002 0.00050 -0.00051 -0.00001 1.92467 A23 1.86737 0.00000 -0.00029 0.00014 -0.00014 1.86722 A24 1.91313 0.00002 0.00011 0.00006 0.00016 1.91329 A25 1.91297 -0.00000 -0.00018 0.00015 -0.00004 1.91293 A26 1.92742 0.00000 -0.00023 0.00018 -0.00005 1.92736 A27 1.94632 -0.00004 0.00005 -0.00022 -0.00017 1.94615 A28 1.93378 -0.00002 0.00076 -0.00058 0.00019 1.93397 A29 1.88229 0.00003 -0.00035 0.00027 -0.00008 1.88222 A30 1.90812 0.00005 -0.00008 0.00017 0.00009 1.90820 A31 1.90268 -0.00001 -0.00020 0.00014 -0.00007 1.90261 A32 1.88940 -0.00001 -0.00021 0.00024 0.00003 1.88943 A33 1.92167 -0.00001 -0.00002 -0.00014 -0.00016 1.92151 A34 1.92804 -0.00001 0.00003 0.00001 0.00004 1.92808 A35 1.93309 0.00001 0.00001 0.00009 0.00010 1.93319 A36 1.89700 0.00001 -0.00001 0.00002 0.00000 1.89701 A37 1.89428 0.00000 -0.00002 -0.00001 -0.00003 1.89425 A38 1.88883 -0.00000 0.00001 0.00003 0.00005 1.88887 A39 1.98300 -0.00002 -0.00014 0.00003 -0.00011 1.98288 A40 2.13762 0.00006 0.00005 0.00032 0.00038 2.13799 A41 2.16220 -0.00003 0.00006 -0.00030 -0.00024 2.16195 A42 1.92852 -0.00004 -0.00003 -0.00014 -0.00017 1.92835 A43 2.11095 0.00002 -0.00002 0.00009 0.00006 2.11101 A44 2.24347 0.00002 0.00004 0.00008 0.00012 2.24358 A45 1.99012 0.00004 -0.00008 0.00017 0.00009 1.99021 A46 2.08605 -0.00002 0.00005 -0.00013 -0.00008 2.08597 A47 2.20693 -0.00002 0.00003 -0.00005 -0.00002 2.20691 A48 2.11337 -0.00000 -0.00002 0.00003 0.00001 2.11338 A49 2.09384 -0.00002 0.00004 -0.00010 -0.00006 2.09378 A50 2.07597 0.00002 -0.00002 0.00006 0.00005 2.07602 A51 2.10802 -0.00002 0.00001 -0.00005 -0.00004 2.10798 A52 2.09699 0.00002 -0.00001 0.00005 0.00005 2.09704 A53 2.07802 -0.00000 -0.00001 -0.00000 -0.00001 2.07802 A54 2.09052 -0.00001 0.00001 -0.00000 0.00001 2.09053 A55 2.10077 -0.00001 0.00001 -0.00002 -0.00002 2.10075 A56 2.09186 0.00002 -0.00001 0.00002 0.00001 2.09187 A57 2.09359 0.00001 0.00000 0.00006 0.00006 2.09365 A58 2.09620 -0.00004 0.00002 -0.00009 -0.00007 2.09613 A59 2.09338 0.00004 -0.00002 0.00003 0.00001 2.09339 A60 2.09141 -0.00003 0.00002 -0.00002 -0.00000 2.09140 A61 2.09181 0.00003 -0.00001 0.00002 0.00001 2.09181 A62 2.09997 0.00000 -0.00001 0.00000 -0.00000 2.09996 A63 2.10702 -0.00000 -0.00000 -0.00002 -0.00002 2.10700 A64 2.08257 0.00001 0.00003 -0.00000 0.00003 2.08260 A65 2.09358 -0.00001 -0.00003 0.00002 -0.00001 2.09357 A66 2.10482 -0.00000 -0.00004 0.00002 -0.00003 2.10479 A67 2.13556 0.00003 0.00001 0.00005 0.00006 2.13562 A68 2.04267 -0.00002 0.00003 -0.00006 -0.00003 2.04264 A69 2.09192 0.00001 -0.00003 0.00006 0.00003 2.09194 A70 2.08945 -0.00001 -0.00000 -0.00011 -0.00011 2.08934 A71 2.10181 0.00000 0.00003 0.00005 0.00008 2.10190 A72 2.06978 0.00001 -0.00002 0.00007 0.00005 2.06983 A73 2.07425 0.00001 -0.00001 0.00001 -0.00000 2.07425 A74 2.13915 -0.00001 0.00003 -0.00008 -0.00005 2.13911 A75 2.06255 0.00001 -0.00002 0.00006 0.00004 2.06259 A76 2.09721 -0.00001 0.00003 -0.00009 -0.00006 2.09715 A77 2.12342 -0.00000 -0.00001 0.00004 0.00002 2.12344 A78 2.07892 -0.00000 0.00000 -0.00002 -0.00002 2.07891 A79 2.12367 0.00000 -0.00001 0.00004 0.00004 2.12370 A80 2.08059 0.00000 0.00000 -0.00002 -0.00002 2.08057 A81 2.07887 0.00001 -0.00001 0.00004 0.00003 2.07890 A82 2.05315 -0.00003 0.00003 -0.00009 -0.00006 2.05309 A83 2.15116 0.00002 -0.00002 0.00005 0.00003 2.15119 A84 3.14148 -0.00011 0.00088 -0.00560 -0.00472 3.13676 A85 3.14429 -0.00006 0.00070 -0.00321 -0.00251 3.14178 D1 0.00028 -0.00003 0.00094 -0.00194 -0.00100 -0.00073 D2 3.11345 -0.00001 -0.00031 0.00012 -0.00020 3.11325 D3 0.00640 0.00004 -0.00076 0.00184 0.00108 0.00748 D4 -3.11316 0.00001 -0.00033 0.00088 0.00055 -3.11261 D5 1.22829 0.00002 0.00126 0.00023 0.00149 1.22978 D6 -0.88254 0.00001 0.00075 0.00050 0.00125 -0.88129 D7 -2.97931 0.00002 0.00092 0.00048 0.00140 -2.97790 D8 0.00226 -0.00000 -0.00021 -0.00001 -0.00022 0.00205 D9 3.11251 0.00001 0.00027 0.00047 0.00074 3.11324 D10 -0.00352 0.00000 0.00011 0.00011 0.00022 -0.00329 D11 -3.13757 -0.00000 0.00001 -0.00026 -0.00025 -3.13782 D12 -3.11007 -0.00001 -0.00043 -0.00042 -0.00085 -3.11092 D13 0.03906 -0.00001 -0.00053 -0.00079 -0.00132 0.03774 D14 -1.57988 0.00001 0.00004 0.00032 0.00036 -1.57951 D15 2.56054 0.00000 0.00018 0.00031 0.00049 2.56103 D16 0.51907 0.00000 0.00019 0.00030 0.00048 0.51955 D17 1.52325 0.00002 0.00064 0.00090 0.00154 1.52478 D18 -0.61952 0.00001 0.00078 0.00088 0.00166 -0.61786 D19 -2.66099 0.00001 0.00078 0.00087 0.00165 -2.65934 D20 -0.00036 -0.00000 0.00025 -0.00010 0.00015 -0.00021 D21 3.13413 0.00000 0.00004 0.00002 0.00005 3.13418 D22 -0.00166 0.00000 -0.00018 0.00016 -0.00002 -0.00168 D23 -3.13603 0.00000 0.00003 0.00004 0.00007 -3.13595 D24 0.00304 -0.00000 0.00003 -0.00015 -0.00012 0.00292 D25 3.13676 0.00000 0.00014 0.00023 0.00037 3.13713 D26 -0.00687 0.00002 -0.00085 0.00148 0.00064 -0.00624 D27 -3.11959 0.00000 0.00043 -0.00062 -0.00019 -3.11978 D28 0.01212 0.00001 0.00024 -0.00001 0.00023 0.01235 D29 3.14045 -0.00000 0.00031 -0.00058 -0.00027 3.14018 D30 0.90123 0.00001 0.00036 0.00092 0.00128 0.90251 D31 3.01899 -0.00001 0.00110 0.00032 0.00142 3.02042 D32 -1.14613 0.00000 0.00077 0.00067 0.00144 -1.14470 D33 3.03099 0.00002 0.00010 0.00111 0.00122 3.03221 D34 -1.13443 0.00000 0.00085 0.00051 0.00136 -1.13307 D35 0.98363 0.00002 0.00051 0.00086 0.00137 0.98501 D36 -1.16121 0.00000 0.00020 0.00084 0.00105 -1.16016 D37 0.95656 -0.00002 0.00095 0.00024 0.00119 0.95775 D38 3.07462 -0.00000 0.00061 0.00059 0.00120 3.07582 D39 -1.04521 -0.00001 0.00045 0.00008 0.00053 -1.04467 D40 1.08452 0.00002 0.00092 -0.00026 0.00066 1.08518 D41 -3.13369 0.00001 0.00089 -0.00013 0.00076 -3.13293 D42 3.12432 -0.00001 -0.00005 0.00039 0.00034 3.12467 D43 -1.02913 0.00002 0.00042 0.00005 0.00047 -1.02866 D44 1.03584 0.00001 0.00039 0.00018 0.00057 1.03641 D45 1.01499 -0.00002 0.00026 0.00006 0.00032 1.01531 D46 -3.13847 0.00001 0.00073 -0.00028 0.00045 -3.13802 D47 -1.07350 -0.00000 0.00070 -0.00015 0.00055 -1.07295 D48 -0.01581 -0.00001 0.00098 -0.00029 0.00068 -0.01512 D49 -3.13881 -0.00001 0.00111 -0.00067 0.00044 -3.13838 D50 2.06294 -0.00000 0.00082 -0.00015 0.00067 2.06361 D51 -1.06006 -0.00001 0.00094 -0.00052 0.00042 -1.05964 D52 -2.11081 0.00002 0.00068 0.00013 0.00081 -2.11000 D53 1.04936 0.00001 0.00081 -0.00025 0.00056 1.04993 D54 0.99867 -0.00000 0.00032 -0.00029 0.00003 0.99870 D55 3.09405 -0.00001 0.00031 -0.00035 -0.00004 3.09401 D56 -1.09657 -0.00001 0.00035 -0.00024 0.00011 -1.09646 D57 -1.14580 0.00001 -0.00062 0.00047 -0.00015 -1.14596 D58 0.94958 0.00001 -0.00063 0.00041 -0.00023 0.94936 D59 3.04215 0.00001 -0.00059 0.00052 -0.00008 3.04207 D60 3.07505 0.00000 -0.00020 -0.00000 -0.00021 3.07484 D61 -1.11275 -0.00000 -0.00022 -0.00006 -0.00028 -1.11303 D62 0.97982 -0.00000 -0.00018 0.00004 -0.00013 0.97969 D63 2.38564 -0.00001 -0.00101 -0.00224 -0.00325 2.38239 D64 -0.78732 0.00002 -0.00240 0.00004 -0.00236 -0.78967 D65 -1.74562 -0.00003 -0.00049 -0.00278 -0.00327 -1.74890 D66 1.36460 -0.00001 -0.00188 -0.00050 -0.00238 1.36222 D67 0.32499 -0.00002 -0.00090 -0.00238 -0.00328 0.32171 D68 -2.84797 0.00000 -0.00229 -0.00010 -0.00239 -2.85036 D69 -0.01166 -0.00003 0.00047 -0.00144 -0.00098 -0.01263 D70 -3.13890 -0.00002 0.00040 -0.00083 -0.00043 -3.13933 D71 3.10578 -0.00001 -0.00001 -0.00039 -0.00039 3.10538 D72 -0.02147 0.00000 -0.00008 0.00023 0.00015 -0.02132 D73 2.84460 0.00001 0.00010 0.00082 0.00092 2.84552 D74 -0.30001 0.00001 0.00009 0.00076 0.00084 -0.29916 D75 -0.31206 -0.00000 0.00017 0.00018 0.00035 -0.31171 D76 2.82652 -0.00000 0.00016 0.00011 0.00028 2.82680 D77 3.12711 -0.00000 0.00002 -0.00009 -0.00007 3.12703 D78 -0.03340 0.00000 0.00000 -0.00006 -0.00006 -0.03346 D79 -0.01151 0.00000 0.00002 -0.00002 -0.00000 -0.01151 D80 3.11118 0.00000 0.00001 0.00000 0.00002 3.11119 D81 -3.13022 0.00000 -0.00002 0.00008 0.00007 -3.13015 D82 0.00469 -0.00000 -0.00003 0.00008 0.00005 0.00474 D83 0.00842 -0.00000 -0.00002 0.00002 -0.00000 0.00842 D84 -3.13985 -0.00000 -0.00004 0.00001 -0.00002 -3.13987 D85 0.00653 -0.00000 -0.00000 -0.00003 -0.00004 0.00649 D86 3.13879 0.00000 -0.00001 0.00006 0.00005 3.13884 D87 -3.11636 -0.00000 0.00001 -0.00006 -0.00005 -3.11641 D88 0.01590 -0.00000 -0.00000 0.00004 0.00003 0.01594 D89 3.14016 0.00000 -0.00002 0.00023 0.00021 3.14036 D90 0.00165 0.00000 -0.00002 0.00009 0.00008 0.00173 D91 0.00785 0.00000 -0.00002 0.00013 0.00012 0.00797 D92 -3.13065 -0.00000 -0.00001 -0.00000 -0.00001 -3.13066 D93 3.14000 -0.00001 0.00002 -0.00023 -0.00021 3.13979 D94 0.00101 -0.00000 0.00002 -0.00015 -0.00014 0.00087 D95 -0.00469 -0.00000 0.00002 -0.00010 -0.00008 -0.00477 D96 3.13951 0.00000 0.00001 -0.00002 -0.00001 3.13950 D97 -0.00042 0.00000 0.00000 0.00004 0.00004 -0.00038 D98 -3.13529 0.00000 0.00002 0.00005 0.00006 -3.13523 D99 3.13855 -0.00000 0.00001 -0.00004 -0.00003 3.13852 D100 0.00368 -0.00000 0.00003 -0.00004 -0.00001 0.00367 D101 -3.12481 -0.00000 0.00001 -0.00018 -0.00017 -3.12498 D102 0.01336 -0.00000 0.00005 -0.00024 -0.00020 0.01316 D103 -0.00084 0.00001 -0.00011 0.00018 0.00007 -0.00077 D104 3.13732 0.00001 -0.00008 0.00012 0.00004 3.13736 D105 -0.01439 0.00001 0.00006 0.00023 0.00030 -0.01409 D106 3.12414 0.00000 -0.00000 0.00009 0.00008 3.12422 D107 -3.13802 -0.00000 0.00019 -0.00013 0.00006 -3.13796 D108 0.00051 -0.00001 0.00012 -0.00028 -0.00016 0.00035 D109 -3.14104 -0.00000 0.00004 -0.00005 -0.00002 -3.14105 D110 0.00065 0.00000 0.00004 0.00006 0.00009 0.00074 D111 0.00401 -0.00000 0.00000 0.00001 0.00001 0.00402 D112 -3.13749 0.00000 -0.00000 0.00012 0.00012 -3.13737 D113 -3.14156 -0.00000 0.00004 -0.00010 -0.00006 3.14156 D114 -0.00079 0.00000 -0.00000 0.00004 0.00004 -0.00075 D115 -0.00006 -0.00001 0.00004 -0.00021 -0.00017 -0.00023 D116 3.14071 -0.00000 0.00000 -0.00007 -0.00006 3.14064 D117 -0.00029 0.00000 -0.00003 0.00011 0.00008 -0.00021 D118 -3.14109 0.00000 -0.00006 0.00014 0.00008 -3.14101 D119 -3.14105 -0.00000 0.00001 -0.00003 -0.00002 -3.14107 D120 0.00134 -0.00000 -0.00002 -0.00000 -0.00002 0.00131 D121 3.13863 -0.00000 -0.00012 -0.00001 -0.00013 3.13850 D122 0.00006 0.00000 -0.00005 0.00013 0.00008 0.00014 D123 -0.00373 -0.00000 -0.00009 -0.00004 -0.00013 -0.00386 D124 3.14088 0.00000 -0.00003 0.00011 0.00008 3.14096 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.014124 0.000006 NO RMS Displacement 0.002908 0.000004 NO Predicted change in Energy=-7.683347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974434 7.924991 6.665826 2 9 0 -2.010051 10.809565 2.821975 3 9 0 2.347431 9.405656 -0.072917 4 8 0 1.087624 8.425917 4.447608 5 7 0 1.128219 11.186833 5.096279 6 7 0 2.119862 10.908512 5.972344 7 7 0 2.736531 12.580816 4.587235 8 7 0 -0.487028 7.383045 6.489514 9 7 0 3.759795 4.255806 12.004256 10 6 0 3.056937 11.767541 5.627027 11 6 0 1.518515 12.182963 4.280961 12 6 0 -0.104097 10.428706 5.106862 13 6 0 -0.056126 9.192816 4.169327 14 6 0 -1.346592 8.332771 4.367851 15 6 0 -1.355120 7.108683 3.441522 16 6 0 -1.470939 7.876537 5.798497 17 6 0 -2.191296 7.231941 8.030482 18 6 0 -0.871132 7.017399 7.765151 19 6 0 2.982071 4.724463 11.287265 20 6 0 0.123554 6.436751 8.684544 21 6 0 -0.113039 6.379265 10.061800 22 6 0 0.817877 5.817212 10.917235 23 6 0 2.013458 5.306731 10.403575 24 6 0 2.264830 5.367559 9.030768 25 6 0 1.325163 5.928776 8.182762 26 6 0 0.058540 9.654139 2.719852 27 6 0 1.168128 9.310090 1.952319 28 6 0 1.265844 9.753364 0.644965 29 6 0 0.294856 10.539035 0.050747 30 6 0 -0.817230 10.890184 0.805405 31 6 0 -0.911926 10.445425 2.110450 32 1 0 4.003493 11.814951 6.146558 33 1 0 0.889904 12.581616 3.497801 34 1 0 0.946393 8.006931 5.317220 35 1 0 -2.207658 8.962329 4.133439 36 1 0 -2.741645 7.006058 8.930868 37 1 0 -1.025859 6.792913 10.475229 38 1 0 0.628757 5.778480 11.983629 39 1 0 3.193159 4.973069 8.634314 40 1 0 1.515368 5.971617 7.117616 41 1 0 1.949930 8.700258 2.383712 42 1 0 0.411571 10.865060 -0.975507 43 1 0 -1.611827 11.502826 0.396680 44 1 0 -0.926531 11.085834 4.823847 45 1 0 -0.253050 10.105101 6.136475 46 1 0 -0.465136 6.501609 3.614314 47 1 0 -2.238986 6.494914 3.627789 48 1 0 -1.367468 7.415949 2.394489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901632 0.000000 3 F 8.713511 5.416550 0.000000 4 O 4.655290 4.233209 4.793970 0.000000 5 N 5.471276 3.894038 5.601754 2.836385 0.000000 6 N 5.944255 5.195267 6.233421 3.090892 1.352149 7 N 7.655872 5.365027 5.652438 4.472312 2.188374 8 N 2.551858 5.245139 7.429038 2.781454 4.361070 9 N 9.344068 12.671117 13.205069 9.035113 10.133336 10 C 7.226461 5.870299 6.210576 4.054093 2.082995 11 C 6.633588 4.057788 5.230372 3.785344 1.345120 12 C 4.115554 2.999738 5.821231 2.421978 1.446884 13 C 4.044306 2.871770 4.880473 1.404898 2.497602 14 C 2.845495 2.994065 5.875143 2.437302 3.847203 15 C 3.699281 3.809108 5.597878 2.952002 5.053366 16 C 1.736406 4.213429 7.168797 2.944989 4.266942 17 C 1.719275 6.321455 9.538875 5.001387 5.938847 18 C 2.540889 6.333455 8.803307 4.102040 5.338957 19 C 8.190300 11.559018 12.303254 8.004411 9.139327 20 C 3.985926 7.618628 9.510685 4.778894 6.037241 21 C 4.702072 8.697200 10.859348 6.095041 7.022096 22 C 6.074441 9.922400 11.661900 6.980987 7.925445 23 C 6.760556 10.195611 11.254759 6.786754 7.970360 24 C 6.291525 9.297266 9.959423 5.634245 7.115900 25 C 4.977198 7.980213 9.016094 4.499279 6.100191 26 C 5.268738 2.371605 3.619437 2.356414 3.023370 27 C 6.426232 3.620159 2.345521 2.648530 3.661726 28 C 7.587732 4.072643 1.343907 4.031621 4.678458 29 C 7.828203 3.614621 2.347957 4.942280 5.154758 30 C 6.913062 2.344328 3.604213 4.792361 4.720633 31 C 5.599820 1.358214 4.058524 3.679528 3.691484 32 H 8.005803 6.944521 6.872344 4.782706 3.124870 33 H 6.830348 3.465061 4.996111 4.267442 2.134794 34 H 4.147088 4.777193 5.742204 0.975561 3.192750 35 H 2.842006 2.274043 6.216012 3.353405 4.123537 36 H 2.455410 7.233289 10.617198 6.064562 6.867227 37 H 4.426070 8.699106 11.378440 6.592854 7.271843 38 H 6.772704 10.780123 12.707106 8.000693 8.771279 39 H 7.115335 9.742760 9.807086 5.820991 7.442616 40 H 4.917124 7.367962 8.011785 3.651779 5.606618 41 H 6.571674 4.508071 2.586622 2.253554 3.770449 42 H 8.859967 4.504243 2.586906 5.984701 6.122394 43 H 7.345733 2.553673 4.504928 5.758856 5.449214 44 H 4.192579 2.292996 6.125367 3.357608 2.075192 45 H 3.526899 3.816968 6.768181 2.733008 2.039623 46 H 4.199324 4.644680 5.471717 2.609291 5.165881 47 H 3.437393 4.395220 6.572889 3.932837 5.958913 48 H 4.591926 3.480272 4.883390 3.356011 5.267608 6 7 8 9 10 6 N 0.000000 7 N 2.257301 0.000000 8 N 4.415003 6.405218 0.000000 9 N 9.128628 11.196655 7.630696 0.000000 10 C 1.317302 1.358398 5.703278 9.878726 0.000000 11 C 2.201504 1.317442 5.651470 11.292141 2.085955 12 C 2.434187 3.601494 3.366662 10.030374 3.472059 13 C 3.305965 4.410456 2.973923 10.016060 4.294794 14 C 4.607075 5.896262 2.478363 10.050449 5.724879 15 C 5.737531 6.928096 3.181056 10.374088 6.778469 16 C 4.702866 6.426523 1.299661 8.887167 5.972518 17 C 6.028199 8.046732 2.302595 7.750081 7.341132 18 C 5.225032 7.352958 1.381479 6.858710 6.524197 19 C 8.199649 10.328261 6.490079 1.156967 9.035975 20 C 5.598028 7.833589 2.467071 5.385097 6.809586 21 C 6.497967 8.749294 3.729433 4.825046 7.664821 22 C 7.215847 9.460258 4.874354 3.503496 8.270799 23 C 7.143324 9.341572 5.087572 2.591586 8.102242 24 C 6.330650 8.485197 4.253572 3.508925 7.291958 25 C 5.505930 7.692165 2.875070 4.830122 6.604695 26 C 4.049840 4.384540 4.434621 11.359642 4.680653 27 C 4.429599 4.483338 5.199921 11.545734 4.807301 28 C 5.517669 5.069408 6.545970 12.863764 5.664438 29 C 6.207453 5.541693 7.213136 13.941706 6.342966 30 C 5.943408 5.457993 6.687163 13.797768 6.247157 31 C 4.931573 4.899551 5.360496 12.570751 5.464996 32 H 2.097629 2.150170 6.318559 9.566226 1.080800 33 H 3.230392 2.144037 6.153976 12.243985 3.145211 34 H 3.197716 4.965672 1.954022 8.167168 4.323489 35 H 5.088873 6.143646 3.317498 10.941281 6.149470 36 H 6.900454 8.941783 3.344492 7.699242 8.198210 37 H 6.863650 9.073251 4.065037 5.628261 8.057371 38 H 8.042149 10.267480 5.831373 3.481719 9.064839 39 H 6.592991 8.629321 4.894071 3.491713 7.431499 40 H 5.103919 7.181614 2.529078 5.644530 6.179889 41 H 4.217054 4.531334 4.952921 10.750984 4.599215 42 H 7.154913 6.268441 8.286040 14.945471 7.169790 43 H 6.735484 6.134414 7.440456 14.700662 7.015979 44 H 3.260522 3.963456 4.083901 10.962172 4.120418 45 H 2.510602 4.179343 2.754808 9.205869 3.738885 46 H 5.627016 6.939308 3.007354 9.658406 6.647258 47 H 6.631466 7.919249 3.470965 10.543443 7.735913 48 H 6.095942 6.951748 4.188733 11.341206 6.997215 11 12 13 14 15 11 C 0.000000 12 C 2.528320 0.000000 13 C 3.381262 1.551997 0.000000 14 C 4.800038 2.546149 1.563455 0.000000 15 C 5.891584 3.919307 2.561386 1.535106 0.000000 16 C 5.457568 2.976605 2.527544 1.506771 2.481602 17 C 7.234239 4.808665 4.828302 3.916659 4.666148 18 C 6.673308 4.392249 4.280961 3.673950 4.351592 19 C 10.337287 8.958806 8.936546 8.923872 9.276390 20 C 7.372679 5.365383 5.292954 4.938629 5.488830 21 C 8.352423 6.399177 6.529973 6.144826 6.775168 22 C 9.222462 7.475048 7.595581 7.342166 7.891521 23 C 9.220300 7.666409 7.632214 7.541672 7.941318 24 C 8.340706 6.828181 6.607044 6.601336 6.882966 25 C 7.374028 5.635008 5.354398 5.241280 5.572743 26 C 3.311123 2.514800 1.525433 2.536988 2.999765 27 C 3.714666 3.580642 2.535286 3.621293 3.664791 28 C 4.380326 4.716073 3.805646 4.764744 4.656664 29 C 4.700484 5.073030 4.347205 5.118529 5.097753 30 C 4.382519 4.384524 3.843996 4.417194 4.640925 31 C 3.692858 3.103443 2.557420 3.122196 3.619672 32 H 3.129057 4.458132 5.221641 6.626672 7.627641 33 H 1.080470 2.865683 3.581882 4.879711 5.915767 34 H 4.340552 2.648164 1.931069 2.503049 3.101944 35 H 4.927333 2.742769 2.164140 1.092121 2.154432 36 H 8.159102 5.770112 5.887800 4.952520 5.662676 37 H 8.596245 6.548893 6.816474 6.306671 7.048487 38 H 10.056846 8.333763 8.555120 8.272030 8.869769 39 H 8.587123 7.285519 6.949837 7.078110 7.225841 40 H 6.828428 5.150868 4.640919 4.618124 4.800655 41 H 3.989349 3.823886 2.730439 3.865089 3.817778 42 H 5.531063 6.119766 5.429960 6.168882 6.061494 43 H 5.034806 5.060909 4.689266 5.088202 5.352145 44 H 2.734350 1.090097 2.183922 2.822009 4.232285 45 H 3.301346 1.089500 2.177318 2.732218 4.178020 46 H 6.054508 4.216650 2.778115 2.167472 1.091085 47 H 6.848310 4.713823 3.512381 2.172965 1.092075 48 H 5.883205 4.246149 2.833183 2.176042 1.091257 16 17 18 19 20 16 C 0.000000 17 C 2.432319 0.000000 18 C 2.228366 1.363548 0.000000 19 C 7.738956 6.607406 5.701755 0.000000 20 C 3.597869 2.533507 1.473715 4.228145 0.000000 21 C 4.718206 3.028607 2.501303 3.717505 1.398612 22 C 5.973356 4.403400 3.772113 2.452500 2.418848 23 C 6.320734 5.197881 4.267145 1.434627 2.793519 24 C 5.540624 4.932905 3.762714 2.453525 2.418285 25 C 4.158928 3.753254 2.486607 3.719362 1.397744 26 C 3.870042 6.255525 5.768165 10.307730 6.777415 27 C 4.879839 7.249034 6.572977 10.557441 7.393920 28 C 6.129547 8.535528 7.921440 11.895117 8.771520 29 C 6.575983 8.988548 8.559993 12.934052 9.560362 30 C 5.868591 8.214166 7.964887 12.740494 9.099393 31 C 4.529169 6.856388 6.612766 11.493762 7.769196 32 H 6.752900 7.932752 7.028393 8.817323 7.100727 33 H 5.744958 7.658852 7.229940 11.260007 8.077682 34 H 2.468223 4.219892 3.205454 7.110557 3.805443 35 H 2.119933 4.263971 4.331095 9.801531 5.703126 36 H 3.490584 1.079167 2.204051 6.596909 2.931578 37 H 4.821220 2.743680 2.723758 4.582727 2.157442 38 H 6.860498 5.068789 4.645444 2.670948 3.401840 39 H 6.182702 5.870219 4.631759 2.672922 3.401083 40 H 3.779792 4.020087 2.684837 4.592666 2.146802 41 H 4.903225 7.154839 6.304783 9.805382 6.939712 42 H 7.639519 10.053970 9.635815 13.953135 10.630591 43 H 6.507645 8.766480 8.658062 13.625525 9.867388 44 H 3.397927 5.170554 5.020607 9.875221 6.133647 45 H 2.562026 3.949570 3.545209 8.120831 4.482329 46 H 2.769968 4.797452 4.202418 8.597421 5.104703 47 H 2.685284 4.464211 4.388824 9.437240 5.581733 48 H 3.436585 5.698856 5.408253 10.258852 6.538101 21 22 23 24 25 21 C 0.000000 22 C 1.383575 0.000000 23 C 2.406061 1.397802 0.000000 24 C 2.782236 2.419632 1.396956 0.000000 25 C 2.408765 2.783367 2.406803 1.384576 0.000000 26 C 8.041047 9.082714 9.042193 7.941671 6.732462 27 C 8.717500 9.627699 9.389632 8.176230 7.090582 28 C 10.097655 11.009700 10.749973 9.516036 8.452773 29 C 10.848560 11.859584 11.726536 10.548257 9.404557 30 C 10.321101 11.430561 11.459171 10.375696 9.144988 31 C 8.966374 10.098121 10.185282 9.152448 7.891620 32 H 7.862674 8.299420 8.027413 7.273958 6.779869 33 H 9.086316 10.040436 10.093366 9.194931 8.148533 34 H 5.126669 6.014279 5.856681 4.742889 3.559989 35 H 6.797434 8.066320 8.396179 7.543828 6.170922 36 H 2.929410 4.246082 5.259998 5.268723 4.273070 37 H 1.084098 2.132305 3.383980 3.866100 3.395504 38 H 2.145841 1.083726 2.153257 3.400732 3.867061 39 H 3.866012 3.400922 2.152512 1.083787 2.146318 40 H 3.389116 3.866193 3.389350 2.141665 1.082844 41 H 8.282264 9.078245 8.708517 7.442406 6.457587 42 H 11.925591 12.926066 12.764975 11.566444 10.443919 43 H 11.041367 12.202940 12.315528 11.279071 10.015938 44 H 7.088703 8.242009 8.554235 7.783420 6.553448 45 H 5.413837 6.510648 6.809519 6.095978 4.911184 46 H 6.458251 7.446286 7.325655 6.170636 4.940043 47 H 6.777132 7.933455 8.087418 7.123725 5.811321 48 H 7.838109 8.942533 8.945664 7.837709 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402620 1.383913 0.000000 29 C 2.821880 2.426703 1.383182 0.000000 30 C 2.441288 2.784557 2.378508 1.389083 0.000000 31 C 1.392591 2.374998 2.714641 2.389029 1.381998 32 H 5.654562 5.648474 6.481696 7.248507 7.254136 33 H 3.141097 3.628884 4.034725 4.050728 3.608912 34 H 3.201234 3.615238 4.998204 5.879778 5.637374 35 H 2.759073 4.034124 4.986021 5.041523 4.089710 36 H 7.309588 8.324363 9.605406 10.027901 9.209394 37 H 8.337171 9.153674 10.519043 11.155606 10.504126 38 H 10.058004 10.648491 12.032077 12.851772 12.376311 39 H 8.168177 8.219462 9.507652 10.632862 10.601287 40 H 5.918078 6.160054 7.500605 8.502446 8.335305 41 H 2.144816 1.081299 2.144818 3.400455 3.865747 42 H 3.904695 3.400365 2.142798 1.083104 2.163847 43 H 3.406596 3.867332 3.376871 2.164257 1.083407 44 H 2.728902 3.973227 4.903574 4.957142 4.024686 45 H 3.460313 4.489872 5.708541 6.125732 5.418022 46 H 3.318546 3.649293 4.731515 5.438511 5.222406 47 H 4.010446 4.726610 5.639022 5.964101 5.413468 48 H 2.673735 3.195706 3.931753 4.243833 3.859826 31 32 33 34 35 31 C 0.000000 32 H 6.505929 0.000000 33 H 3.120039 4.159101 0.000000 34 H 4.436551 4.953249 4.923537 0.000000 35 H 2.823293 7.125201 4.806055 3.501737 0.000000 36 H 7.854631 8.739263 8.590297 5.259451 5.208402 37 H 9.128164 8.321817 9.266269 5.654085 6.805976 38 H 11.028770 9.049818 10.879344 7.036185 8.933511 39 H 9.453000 7.325088 9.464604 5.025474 8.083371 40 H 7.139918 6.424816 7.562165 2.776267 5.631216 41 H 3.363108 5.298816 4.174899 3.176989 4.518381 42 H 3.383913 8.032933 4.815169 6.932053 6.048313 43 H 2.131892 8.043030 4.127881 6.555722 4.557687 44 H 2.787985 5.156192 2.700963 3.637431 2.574338 45 H 4.093754 4.587139 3.795007 2.551893 3.023007 46 H 4.244398 7.390027 6.230264 2.675499 3.059578 47 H 4.435082 8.579949 6.845056 3.909861 2.518889 48 H 3.076675 7.891544 5.744314 3.774331 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.318276 0.000000 38 H 4.710192 2.458068 0.000000 39 H 6.280357 4.949840 4.294503 0.000000 40 H 4.741320 4.290214 4.949896 2.472338 0.000000 41 H 8.230822 8.829833 10.121299 7.382925 5.481257 42 H 11.089226 12.237972 13.923350 11.610403 9.521701 43 H 9.712351 11.140188 13.116621 11.557865 9.249032 44 H 6.066863 7.097687 9.047066 8.298036 6.113874 45 H 4.858580 5.512949 7.327103 6.667331 4.601698 46 H 5.805403 6.889951 8.471420 6.396870 4.059114 47 H 5.351315 6.960454 8.863255 7.542513 5.152466 48 H 6.691832 8.111919 9.930651 8.105701 5.718808 41 42 43 44 45 41 H 0.000000 42 H 4.282203 0.000000 43 H 4.948616 2.526616 0.000000 44 H 4.463100 5.955818 4.499257 0.000000 45 H 4.572739 7.183284 6.061779 1.771555 0.000000 46 H 3.490126 6.393339 6.056421 4.763504 4.403570 47 H 4.894720 6.878515 5.992710 4.922360 4.823992 48 H 3.557344 5.139867 4.555603 4.423150 4.740878 46 47 48 46 H 0.000000 47 H 1.773914 0.000000 48 H 1.771495 1.768863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307275 0.0724111 0.0653926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4183775257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.004140 0.000660 0.000052 Rot= 1.000000 -0.000002 -0.000033 0.000104 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2122 322. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886428 A.U. after 8 cycles NFock= 8 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 -0.000023834 -0.000023018 0.000002944 2 9 0.000002401 -0.000011861 -0.000008295 3 9 0.000011680 -0.000003856 -0.000001883 4 8 -0.000001115 -0.000036814 0.000108854 5 7 0.000094051 0.000024963 0.000016553 6 7 -0.000007363 -0.000051964 0.000021833 7 7 0.000006915 0.000038360 -0.000042189 8 7 0.000073171 -0.000002025 -0.000035887 9 7 0.000087712 -0.000099778 -0.000085106 10 6 -0.000074643 -0.000011952 -0.000002500 11 6 0.000030895 0.000036248 -0.000013467 12 6 -0.000027371 0.000007210 0.000021442 13 6 0.000007197 0.000006991 -0.000007240 14 6 -0.000066968 -0.000013306 -0.000013499 15 6 0.000028469 -0.000000695 -0.000005414 16 6 -0.000001438 0.000051556 0.000018239 17 6 -0.000001194 0.000039920 0.000003532 18 6 -0.000014292 -0.000009717 -0.000042649 19 6 -0.000180322 0.000194506 0.000191846 20 6 -0.000015043 0.000000063 -0.000005372 21 6 -0.000004618 0.000008427 0.000031734 22 6 -0.000016629 -0.000008273 0.000067231 23 6 0.000088202 -0.000085354 -0.000137438 24 6 0.000005569 -0.000004782 -0.000023789 25 6 0.000044734 -0.000006866 -0.000024555 26 6 -0.000016163 0.000024931 -0.000001655 27 6 -0.000009982 0.000009025 -0.000009316 28 6 0.000014457 -0.000003519 -0.000000666 29 6 -0.000031017 0.000008147 0.000019875 30 6 -0.000001004 0.000008461 -0.000015829 31 6 0.000003853 -0.000022081 -0.000003837 32 1 -0.000008431 -0.000004653 -0.000001337 33 1 0.000002779 -0.000003747 0.000016462 34 1 0.000007830 -0.000008337 -0.000030753 35 1 -0.000004017 -0.000025587 0.000008714 36 1 -0.000003340 0.000003675 0.000000423 37 1 0.000009216 -0.000009306 0.000003809 38 1 -0.000009996 0.000001274 -0.000002789 39 1 -0.000002438 -0.000000681 -0.000011926 40 1 -0.000002037 -0.000000787 0.000005491 41 1 0.000001620 -0.000003682 -0.000006685 42 1 0.000000397 0.000002714 -0.000005386 43 1 0.000006000 0.000000012 -0.000002382 44 1 0.000011563 -0.000021827 0.000018519 45 1 -0.000012859 -0.000003151 -0.000013833 46 1 -0.000006710 -0.000008769 -0.000001907 47 1 0.000007090 0.000013569 -0.000000687 48 1 -0.000002979 0.000006333 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194506 RMS 0.000041105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301672 RMS 0.000028480 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.20D-07 DEPred=-7.68D-07 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.11D-02 DXMaxT set to 1.32D-01 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00295 0.00324 0.00779 0.00943 Eigenvalues --- 0.01099 0.01113 0.01286 0.01569 0.01580 Eigenvalues --- 0.01710 0.01764 0.01811 0.01979 0.02120 Eigenvalues --- 0.02126 0.02177 0.02183 0.02210 0.02213 Eigenvalues --- 0.02213 0.02224 0.02237 0.02241 0.02244 Eigenvalues --- 0.02248 0.02263 0.02270 0.02274 0.02288 Eigenvalues --- 0.02298 0.02302 0.02384 0.02475 0.02534 Eigenvalues --- 0.02580 0.03220 0.04397 0.04525 0.05052 Eigenvalues --- 0.05336 0.05422 0.05575 0.05615 0.05867 Eigenvalues --- 0.06564 0.07169 0.07930 0.09572 0.12754 Eigenvalues --- 0.15612 0.15937 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16025 0.16074 0.16296 0.17888 Eigenvalues --- 0.18709 0.19221 0.20867 0.21986 0.22080 Eigenvalues --- 0.22331 0.22883 0.23101 0.23413 0.23615 Eigenvalues --- 0.23811 0.24358 0.24568 0.24861 0.24992 Eigenvalues --- 0.24999 0.25025 0.25125 0.25193 0.25798 Eigenvalues --- 0.26291 0.27715 0.28976 0.29394 0.30233 Eigenvalues --- 0.30628 0.31589 0.32970 0.34555 0.34654 Eigenvalues --- 0.34713 0.34727 0.35022 0.35027 0.35360 Eigenvalues --- 0.35473 0.35519 0.35534 0.35578 0.35621 Eigenvalues --- 0.35656 0.35829 0.35935 0.36060 0.36126 Eigenvalues --- 0.38478 0.39354 0.40519 0.42184 0.42785 Eigenvalues --- 0.43192 0.43453 0.43953 0.46077 0.46894 Eigenvalues --- 0.47001 0.47086 0.47224 0.47382 0.47501 Eigenvalues --- 0.48222 0.48542 0.48794 0.50473 0.52317 Eigenvalues --- 0.52460 0.53248 0.54124 0.55928 0.59954 Eigenvalues --- 0.63912 0.65090 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.85756783D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67514 0.69041 -0.15359 -0.13087 -0.01767 RFO-DIIS coefs: -0.01103 -0.03680 -0.01560 Iteration 1 RMS(Cart)= 0.00119748 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28133 0.00001 -0.00016 0.00011 -0.00005 3.28128 R2 3.24896 -0.00001 0.00004 -0.00005 -0.00001 3.24895 R3 2.56665 -0.00001 0.00003 -0.00001 0.00001 2.56667 R4 2.53962 0.00001 0.00002 -0.00003 -0.00002 2.53960 R5 2.65487 0.00005 0.00002 -0.00005 -0.00003 2.65485 R6 1.84354 -0.00002 0.00009 -0.00012 -0.00002 1.84352 R7 2.55519 -0.00004 -0.00005 0.00001 -0.00004 2.55515 R8 2.54191 0.00004 -0.00001 0.00005 0.00004 2.54194 R9 2.73421 0.00005 -0.00011 0.00014 0.00003 2.73425 R10 2.48934 -0.00001 0.00002 -0.00001 0.00001 2.48935 R11 2.56700 0.00003 -0.00005 0.00005 0.00000 2.56700 R12 2.48960 -0.00003 -0.00004 0.00002 -0.00002 2.48959 R13 2.45600 0.00001 0.00001 0.00002 0.00003 2.45604 R14 2.61062 -0.00001 -0.00006 0.00005 -0.00001 2.61061 R15 2.18635 0.00005 -0.00003 0.00004 0.00001 2.18636 R16 2.04242 -0.00001 -0.00001 0.00000 -0.00000 2.04241 R17 2.04179 -0.00001 0.00003 -0.00004 -0.00001 2.04178 R18 2.93285 0.00002 -0.00016 0.00020 0.00004 2.93289 R19 2.05999 -0.00003 0.00006 -0.00008 -0.00002 2.05996 R20 2.05886 -0.00001 0.00007 -0.00007 -0.00000 2.05885 R21 2.95450 -0.00001 -0.00017 0.00018 0.00002 2.95452 R22 2.88265 0.00004 -0.00010 0.00017 0.00007 2.88272 R23 2.90093 -0.00000 0.00001 -0.00001 0.00000 2.90093 R24 2.84738 -0.00006 -0.00009 0.00005 -0.00004 2.84735 R25 2.06381 -0.00001 0.00008 -0.00010 -0.00003 2.06378 R26 2.06185 -0.00000 0.00001 -0.00001 -0.00000 2.06185 R27 2.06372 -0.00001 0.00004 -0.00006 -0.00002 2.06370 R28 2.06218 0.00000 -0.00003 0.00004 0.00001 2.06219 R29 2.57673 0.00002 0.00001 0.00000 0.00001 2.57675 R30 2.03933 0.00000 -0.00002 0.00002 0.00000 2.03933 R31 2.78492 0.00001 -0.00001 0.00002 0.00001 2.78492 R32 2.71105 -0.00003 0.00010 -0.00013 -0.00003 2.71102 R33 2.64299 0.00004 -0.00009 0.00013 0.00004 2.64303 R34 2.64135 0.00004 -0.00013 0.00018 0.00004 2.64140 R35 2.61458 -0.00001 0.00005 -0.00008 -0.00003 2.61455 R36 2.04865 -0.00001 0.00002 -0.00002 -0.00001 2.04864 R37 2.64146 0.00003 -0.00011 0.00015 0.00004 2.64151 R38 2.04795 -0.00000 -0.00001 0.00001 0.00001 2.04795 R39 2.63986 0.00003 -0.00007 0.00009 0.00003 2.63989 R40 2.61647 -0.00001 0.00006 -0.00008 -0.00002 2.61645 R41 2.04806 0.00000 -0.00002 0.00003 0.00001 2.04807 R42 2.04628 -0.00001 0.00001 -0.00001 -0.00000 2.04627 R43 2.63118 0.00001 -0.00003 0.00003 -0.00000 2.63117 R44 2.63162 -0.00000 -0.00001 0.00003 0.00002 2.63163 R45 2.61522 0.00000 -0.00002 0.00004 0.00002 2.61523 R46 2.04336 0.00000 -0.00000 0.00000 -0.00000 2.04336 R47 2.61383 0.00002 -0.00004 0.00005 0.00001 2.61384 R48 2.62499 -0.00002 0.00005 -0.00006 -0.00001 2.62498 R49 2.04677 0.00001 -0.00002 0.00002 0.00000 2.04677 R50 2.61160 0.00001 -0.00002 0.00000 -0.00001 2.61159 R51 2.04734 -0.00000 0.00001 -0.00001 -0.00000 2.04734 A1 1.56161 -0.00003 -0.00006 0.00006 0.00001 1.56162 A2 1.86832 0.00002 0.00024 -0.00023 0.00001 1.86833 A3 1.90959 0.00003 0.00008 -0.00006 0.00002 1.90961 A4 2.10835 -0.00005 0.00016 -0.00011 0.00005 2.10840 A5 2.26476 0.00002 -0.00023 0.00017 -0.00006 2.26470 A6 1.79018 -0.00005 -0.00015 0.00012 -0.00003 1.79015 A7 1.78771 -0.00004 -0.00010 0.00008 -0.00002 1.78769 A8 1.96164 -0.00005 0.00005 -0.00010 -0.00005 1.96158 A9 2.00787 0.00006 0.00015 -0.00012 0.00003 2.00790 A10 2.12422 -0.00003 -0.00008 0.00004 -0.00004 2.12418 A11 2.15108 -0.00002 -0.00008 0.00008 0.00001 2.15108 A12 1.92942 0.00000 0.00002 -0.00002 -0.00000 1.92942 A13 2.14572 -0.00001 0.00009 -0.00010 -0.00001 2.14571 A14 2.20802 0.00000 -0.00011 0.00012 0.00001 2.20804 A15 1.96764 0.00001 0.00004 0.00001 0.00005 1.96769 A16 1.90162 0.00000 -0.00025 0.00031 0.00006 1.90167 A17 1.85353 0.00000 0.00002 0.00002 0.00003 1.85357 A18 1.92466 0.00001 -0.00001 0.00005 0.00004 1.92469 A19 1.91620 -0.00002 0.00004 -0.00016 -0.00012 1.91608 A20 1.89785 -0.00000 0.00018 -0.00025 -0.00007 1.89779 A21 1.91793 -0.00002 -0.00006 -0.00003 -0.00009 1.91783 A22 1.92467 -0.00002 0.00024 -0.00033 -0.00009 1.92458 A23 1.86722 0.00004 0.00003 0.00005 0.00008 1.86731 A24 1.91329 0.00001 -0.00011 0.00012 0.00001 1.91330 A25 1.91293 0.00002 0.00005 0.00006 0.00011 1.91304 A26 1.92736 -0.00001 -0.00015 0.00013 -0.00002 1.92735 A27 1.94615 0.00001 0.00015 -0.00020 -0.00005 1.94610 A28 1.93397 -0.00010 0.00009 -0.00031 -0.00022 1.93375 A29 1.88222 0.00004 -0.00020 0.00032 0.00011 1.88233 A30 1.90820 0.00006 -0.00025 0.00033 0.00008 1.90828 A31 1.90261 -0.00003 0.00009 -0.00007 0.00002 1.90263 A32 1.88943 0.00001 0.00014 -0.00007 0.00007 1.88950 A33 1.92151 0.00002 -0.00003 0.00003 0.00001 1.92152 A34 1.92808 -0.00001 0.00007 -0.00009 -0.00002 1.92805 A35 1.93319 -0.00001 0.00001 0.00001 0.00001 1.93320 A36 1.89701 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0.00001 -0.00058 0.00069 0.00012 -1.11291 D62 0.97969 -0.00000 -0.00048 0.00059 0.00012 0.97980 D63 2.38239 0.00000 -0.00049 -0.00060 -0.00109 2.38131 D64 -0.78967 0.00001 -0.00112 0.00054 -0.00058 -0.79026 D65 -1.74890 -0.00001 -0.00042 -0.00083 -0.00125 -1.75015 D66 1.36222 -0.00000 -0.00105 0.00031 -0.00074 1.36148 D67 0.32171 0.00000 -0.00038 -0.00077 -0.00114 0.32057 D68 -2.85036 0.00001 -0.00100 0.00037 -0.00064 -2.85100 D69 -0.01263 0.00002 0.00073 -0.00087 -0.00014 -0.01277 D70 -3.13933 0.00001 0.00041 -0.00051 -0.00010 -3.13943 D71 3.10538 0.00000 0.00019 -0.00023 -0.00004 3.10534 D72 -0.02132 -0.00000 -0.00013 0.00012 -0.00001 -0.02132 D73 2.84552 -0.00000 -0.00006 0.00040 0.00034 2.84585 D74 -0.29916 -0.00000 -0.00005 0.00038 0.00034 -0.29882 D75 -0.31171 0.00001 0.00027 0.00003 0.00030 -0.31141 D76 2.82680 0.00001 0.00028 0.00002 0.00030 2.82710 D77 3.12703 0.00000 0.00002 -0.00002 -0.00001 3.12703 D78 -0.03346 0.00000 -0.00006 0.00009 0.00003 -0.03342 D79 -0.01151 -0.00000 0.00000 -0.00001 -0.00001 -0.01151 D80 3.11119 0.00000 -0.00008 0.00011 0.00003 3.11122 D81 -3.13015 -0.00000 -0.00001 0.00001 0.00000 -3.13015 D82 0.00474 -0.00000 0.00004 -0.00006 -0.00001 0.00473 D83 0.00842 0.00000 0.00001 -0.00001 0.00000 0.00842 D84 -3.13987 -0.00000 0.00006 -0.00007 -0.00001 -3.13988 D85 0.00649 0.00000 -0.00000 0.00002 0.00002 0.00651 D86 3.13884 0.00000 -0.00005 0.00007 0.00002 3.13886 D87 -3.11641 0.00000 0.00008 -0.00010 -0.00002 -3.11643 D88 0.01594 -0.00000 0.00003 -0.00004 -0.00002 0.01592 D89 3.14036 -0.00001 -0.00006 0.00003 -0.00003 3.14033 D90 0.00173 -0.00000 -0.00001 -0.00001 -0.00002 0.00171 D91 0.00797 -0.00000 -0.00001 -0.00002 -0.00003 0.00793 D92 -3.13066 -0.00000 0.00004 -0.00007 -0.00003 -3.13069 D93 3.13979 0.00001 0.00007 -0.00005 0.00003 3.13981 D94 0.00087 0.00000 0.00000 0.00002 0.00003 0.00090 D95 -0.00477 0.00000 0.00002 -0.00000 0.00002 -0.00475 D96 3.13950 0.00000 -0.00005 0.00007 0.00002 3.13952 D97 -0.00038 -0.00000 -0.00002 0.00001 -0.00001 -0.00038 D98 -3.13523 -0.00000 -0.00007 0.00008 0.00001 -3.13522 D99 3.13852 0.00000 0.00005 -0.00006 -0.00001 3.13852 D100 0.00367 0.00000 0.00000 0.00000 0.00001 0.00368 D101 -3.12498 -0.00000 0.00006 -0.00016 -0.00010 -3.12507 D102 0.01316 -0.00000 -0.00004 -0.00007 -0.00011 0.01305 D103 -0.00077 0.00001 -0.00014 0.00027 0.00013 -0.00064 D104 3.13736 0.00001 -0.00024 0.00036 0.00012 3.13749 D105 -0.01409 -0.00000 -0.00030 0.00042 0.00012 -0.01397 D106 3.12422 0.00000 0.00003 0.00006 0.00008 3.12431 D107 -3.13796 -0.00001 -0.00009 -0.00002 -0.00011 -3.13807 D108 0.00035 -0.00001 0.00023 -0.00038 -0.00015 0.00020 D109 -3.14105 -0.00000 0.00004 -0.00008 -0.00004 -3.14109 D110 0.00074 -0.00000 -0.00002 -0.00001 -0.00003 0.00071 D111 0.00402 -0.00000 0.00014 -0.00017 -0.00003 0.00399 D112 -3.13737 -0.00000 0.00008 -0.00010 -0.00002 -3.13739 D113 3.14156 -0.00000 0.00004 -0.00010 -0.00006 3.14151 D114 -0.00075 -0.00000 -0.00001 0.00002 0.00000 -0.00074 D115 -0.00023 -0.00000 0.00011 -0.00017 -0.00006 -0.00030 D116 3.14064 0.00000 0.00005 -0.00005 -0.00000 3.14064 D117 -0.00021 0.00000 -0.00002 0.00007 0.00005 -0.00016 D118 -3.14101 0.00000 0.00000 0.00006 0.00006 -3.14095 D119 -3.14107 -0.00000 0.00004 -0.00005 -0.00001 -3.14108 D120 0.00131 0.00000 0.00006 -0.00006 -0.00000 0.00131 D121 3.13850 0.00001 0.00017 -0.00015 0.00002 3.13852 D122 0.00014 0.00000 -0.00015 0.00021 0.00006 0.00020 D123 -0.00386 0.00001 0.00015 -0.00014 0.00001 -0.00385 D124 3.14096 0.00000 -0.00017 0.00022 0.00005 3.14101 Item Value Threshold Converged? Maximum Force 0.000302 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.009092 0.000006 NO RMS Displacement 0.001198 0.000004 NO Predicted change in Energy=-8.930138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974305 7.926843 6.666475 2 9 0 -2.010752 10.808114 2.820651 3 9 0 2.348654 9.405692 -0.072051 4 8 0 1.087220 8.426032 4.448210 5 7 0 1.127878 11.186801 5.096840 6 7 0 2.119220 10.908051 5.973075 7 7 0 2.736195 12.581293 4.589191 8 7 0 -0.487318 7.383190 6.489278 9 7 0 3.762283 4.253514 11.999445 10 6 0 3.056298 11.767429 5.628618 11 6 0 1.518328 12.183511 4.282274 12 6 0 -0.104600 10.428895 5.106790 13 6 0 -0.056408 9.192888 4.169387 14 6 0 -1.346889 8.332807 4.367739 15 6 0 -1.355003 7.108525 3.441660 16 6 0 -1.471271 7.876954 5.798483 17 6 0 -2.191089 7.233626 8.030995 18 6 0 -0.871151 7.018232 7.765191 19 6 0 2.982073 4.724249 11.286520 20 6 0 0.123561 6.437297 8.684379 21 6 0 -0.112681 6.380073 10.061728 22 6 0 0.818237 5.817752 10.916960 23 6 0 2.013485 5.306747 10.402984 24 6 0 2.264516 5.367294 9.030089 25 6 0 1.324840 5.928782 8.182290 26 6 0 0.058608 9.653913 2.719803 27 6 0 1.168640 9.310171 1.952777 28 6 0 1.266618 9.753060 0.645302 29 6 0 0.295430 10.538024 0.050469 30 6 0 -0.817158 10.888774 0.804564 31 6 0 -0.912103 10.444384 2.109710 32 1 0 4.002666 11.814595 6.148508 33 1 0 0.889943 12.582549 3.499138 34 1 0 0.945340 8.006563 5.317471 35 1 0 -2.207994 8.962176 4.133026 36 1 0 -2.741239 7.008360 8.931659 37 1 0 -1.025221 6.794102 10.475383 38 1 0 0.629380 5.779212 11.983411 39 1 0 3.192573 4.972384 8.633399 40 1 0 1.514756 5.971409 7.117086 41 1 0 1.950586 8.700880 2.384668 42 1 0 0.412359 10.863771 -0.975852 43 1 0 -1.611952 11.500812 0.395318 44 1 0 -0.926802 11.086128 4.823395 45 1 0 -0.254169 10.105300 6.136315 46 1 0 -0.465025 6.501561 3.614867 47 1 0 -2.238865 6.494729 3.627794 48 1 0 -1.367053 7.415562 2.394551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901073 0.000000 3 F 8.713703 5.416542 0.000000 4 O 4.654661 4.233284 4.794133 0.000000 5 N 5.469824 3.895566 5.601793 2.836234 0.000000 6 N 5.942424 5.196579 6.233240 3.090414 1.352128 7 N 7.654333 5.367066 5.653477 4.472716 2.188378 8 N 2.551874 5.244977 7.428613 2.780764 4.360642 9 N 9.344278 12.670476 13.200921 9.032553 10.131955 10 C 7.224640 5.871964 6.210974 4.054081 2.082960 11 C 6.632298 4.059860 5.231240 3.785768 1.345139 12 C 4.114375 3.000609 5.821151 2.421905 1.446901 13 C 4.043815 2.871846 4.880513 1.404884 2.497677 14 C 2.845606 2.993550 5.875360 2.437222 3.847250 15 C 3.700164 3.808230 5.598233 2.951850 5.053380 16 C 1.736378 4.213101 7.168825 2.944589 4.266493 17 C 1.719271 6.321168 9.538684 5.000549 5.937373 18 C 2.540867 6.333274 8.802810 4.101155 5.337900 19 C 8.190230 11.559094 12.301800 8.003508 9.138641 20 C 3.985908 7.618572 9.509862 4.777952 6.036297 21 C 4.702035 8.697322 10.858454 6.094037 7.020949 22 C 6.074395 9.922556 11.660783 6.979986 7.924416 23 C 6.760507 10.195651 11.253446 6.785811 7.969598 24 C 6.291518 9.297180 9.958147 5.633428 7.115409 25 C 4.977207 7.980052 9.015057 4.498452 6.099636 26 C 5.268543 2.371624 3.619444 2.356507 3.023804 27 C 6.426238 3.620161 2.345525 2.648682 3.661767 28 C 7.587820 4.072645 1.343898 4.031786 4.678788 29 C 7.828216 3.614599 2.347960 4.942426 5.155555 30 C 6.912909 2.344308 3.604213 4.792485 4.721824 31 C 5.599535 1.358222 4.058509 3.679623 3.692648 32 H 8.003813 6.946138 6.872695 4.782593 3.124826 33 H 6.829351 3.467419 4.997365 4.268055 2.134801 34 H 4.146056 4.777162 5.742282 0.975550 3.193104 35 H 2.842096 2.273482 6.216303 3.353391 4.123825 36 H 2.455401 7.232991 10.617016 6.063680 6.865514 37 H 4.426038 8.699338 11.377689 6.591845 7.270513 38 H 6.772641 10.780367 12.705960 7.999657 8.770141 39 H 7.115336 9.742606 9.805676 5.820309 7.442392 40 H 4.917158 7.367650 8.010829 3.651144 5.606370 41 H 6.571724 4.508072 2.586637 2.253696 3.769951 42 H 8.860034 4.504220 2.586907 5.984853 6.123227 43 H 7.345520 2.553647 4.504926 5.758970 5.450650 44 H 4.191693 2.294172 6.125184 3.357553 2.075239 45 H 3.525036 3.817480 6.768157 2.732941 2.039658 46 H 4.200026 4.643969 5.472123 2.609121 5.165758 47 H 3.438809 4.394178 6.573271 3.932665 5.958909 48 H 4.592821 3.479270 4.883771 3.355894 5.267760 6 7 8 9 10 6 N 0.000000 7 N 2.257329 0.000000 8 N 4.414199 6.404814 0.000000 9 N 9.126864 11.194491 7.629936 0.000000 10 C 1.317307 1.358400 5.702588 9.876475 0.000000 11 C 2.201517 1.317432 5.651245 11.290478 2.085933 12 C 2.434218 3.601505 3.366611 10.029796 3.472068 13 C 3.305818 4.410913 2.973649 10.014471 4.294946 14 C 4.606831 5.896630 2.478217 10.049239 5.724901 15 C 5.737132 6.928630 3.180612 10.371759 6.778477 16 C 4.702091 6.426194 1.299679 8.886582 5.971896 17 C 6.026209 8.044979 2.302628 7.750633 7.339064 18 C 5.223474 7.351705 1.381475 6.858665 6.522627 19 C 8.198574 10.327043 6.490005 1.156971 9.034587 20 C 5.596558 7.832312 2.467054 5.385060 6.808005 21 C 6.496233 8.747564 3.729476 4.826214 7.662799 22 C 7.214271 9.458579 4.874366 3.505142 8.268866 23 C 7.142120 9.340317 5.087507 2.591579 8.100768 24 C 6.329805 8.484447 4.253486 3.507262 7.290998 25 C 5.504979 7.691436 2.874979 4.828905 6.603710 26 C 4.050033 4.385617 4.434317 11.357521 4.681272 27 C 4.429404 4.484211 5.199548 11.542630 4.807617 28 C 5.517799 5.070780 6.545582 12.860401 5.665164 29 C 6.208091 5.543670 7.212762 13.938872 6.344256 30 C 5.944426 5.460251 6.686845 13.795772 6.248776 31 C 4.932494 4.901457 5.360221 12.569153 5.466386 32 H 2.097610 2.150174 6.317708 9.563534 1.080797 33 H 3.230392 2.144029 6.153952 12.242482 3.145187 34 H 3.197881 4.966458 1.953007 8.165128 4.324011 35 H 5.088909 6.144192 3.317507 10.940579 6.149717 36 H 6.898179 8.939625 3.344531 7.700408 8.195747 37 H 6.861696 9.071224 4.065144 5.630058 8.055055 38 H 8.040444 10.265548 5.831402 3.484694 9.062674 39 H 6.592537 8.628986 4.893959 3.488783 7.431010 40 H 5.103388 7.181416 2.528946 5.642692 6.179461 41 H 4.216243 4.531524 4.952525 10.747336 4.598862 42 H 7.155622 6.270550 8.285652 14.942417 7.171195 43 H 6.736794 6.136969 7.440159 14.699030 7.017911 44 H 3.260633 3.963321 4.084123 10.962108 4.120394 45 H 2.510783 4.179283 2.754782 9.206062 3.738933 46 H 5.626422 6.939759 3.006660 9.655309 6.647125 47 H 6.631038 7.919707 3.470644 10.541412 7.735853 48 H 6.095689 6.952544 4.188290 11.338546 6.997427 11 12 13 14 15 11 C 0.000000 12 C 2.528319 0.000000 13 C 3.381769 1.552018 0.000000 14 C 4.800488 2.546185 1.563465 0.000000 15 C 5.892210 3.919314 2.561348 1.535108 0.000000 16 C 5.457383 2.976346 2.527346 1.506752 2.481656 17 C 7.232845 4.807718 4.827793 3.916671 4.666550 18 C 6.672362 4.391732 4.280507 3.673841 4.351458 19 C 10.336469 8.958772 8.936146 8.923627 9.275604 20 C 7.371762 5.365077 5.292526 4.938477 5.488424 21 C 8.351177 6.398783 6.529531 6.144749 6.774903 22 C 9.221284 7.474781 7.595150 7.342041 7.891083 23 C 9.219444 7.666313 7.631795 7.541441 7.940602 24 C 8.340225 6.828235 6.606685 6.601061 6.882103 25 C 7.373547 5.634982 5.354029 5.241018 5.571977 26 C 3.312245 2.514944 1.525472 2.537013 2.999728 27 C 3.715497 3.580570 2.535322 3.621487 3.665076 28 C 4.381554 4.716129 3.805702 4.764880 4.656831 29 C 4.702264 5.073294 4.347259 5.118497 5.097603 30 C 4.384668 4.385018 3.844060 4.416990 4.640456 31 C 3.694806 3.103996 2.557484 3.121937 3.619144 32 H 3.129035 4.458136 5.221719 6.626592 7.627498 33 H 1.080463 2.865639 3.582543 4.880388 5.916758 34 H 4.341295 2.648481 1.931053 2.502546 3.101083 35 H 4.927956 2.742945 2.164226 1.092107 2.154438 36 H 8.157382 5.769017 5.887251 4.952549 5.663195 37 H 8.594764 6.548363 6.816037 6.306694 7.048466 38 H 10.055485 8.333438 8.554675 8.271937 8.869406 39 H 8.586951 7.285728 6.949528 7.077783 7.224798 40 H 6.828351 5.150998 4.640627 4.617804 4.799719 41 H 3.989546 3.823582 2.730443 3.865409 3.818343 42 H 5.532881 6.120041 5.430016 6.168849 6.061340 43 H 5.037178 5.061530 4.689331 5.087892 5.351486 44 H 2.734177 1.090084 2.183957 2.822210 4.232478 45 H 3.301238 1.089498 2.177248 2.731963 4.177757 46 H 6.055053 4.216597 2.778075 2.167478 1.091085 47 H 6.848875 4.713828 3.512336 2.172941 1.092064 48 H 5.884068 4.246199 2.833147 2.176056 1.091262 16 17 18 19 20 16 C 0.000000 17 C 2.432307 0.000000 18 C 2.228337 1.363555 0.000000 19 C 7.738887 6.607346 5.701706 0.000000 20 C 3.597846 2.533507 1.473718 4.228092 0.000000 21 C 4.718228 3.028566 2.501321 3.717441 1.398633 22 C 5.973355 4.403356 3.772113 2.452449 2.418849 23 C 6.320674 5.197849 4.267114 1.434609 2.793485 24 C 5.540557 4.932930 3.762708 2.453544 2.418286 25 C 4.158864 3.753301 2.486614 3.719350 1.397767 26 C 3.869934 6.255213 5.767773 10.307128 6.776946 27 C 4.879826 7.248762 6.572509 10.556419 7.393244 28 C 6.129526 8.535324 7.920995 11.894001 8.770840 29 C 6.575880 8.988360 8.559601 12.933170 9.559806 30 C 5.868403 8.213957 7.964567 12.739974 9.099016 31 C 4.528953 6.856120 6.612462 11.493407 7.768888 32 H 6.752150 7.930425 7.026581 8.815542 7.098833 33 H 5.744993 7.657771 7.229265 11.259361 8.077016 34 H 2.467424 4.218747 3.204336 7.109952 3.804469 35 H 2.119957 4.264075 4.331130 9.801495 5.703155 36 H 3.490568 1.079170 2.204082 6.596881 2.931611 37 H 4.821299 2.743622 2.723805 4.582646 2.157477 38 H 6.860509 5.068724 4.645444 2.670911 3.401844 39 H 6.182614 5.870258 4.631753 2.673001 3.401088 40 H 3.779706 4.020163 2.684852 4.592669 2.146831 41 H 4.903274 7.154531 6.304246 9.804108 6.938889 42 H 7.639421 10.053814 9.635424 13.952166 10.630011 43 H 6.507406 8.766290 8.657790 13.625166 9.867103 44 H 3.397947 5.169999 5.020461 9.875464 6.133685 45 H 2.561444 3.948162 3.544558 8.121182 4.482138 46 H 2.769913 4.797645 4.202032 8.596254 5.103970 47 H 2.685449 4.465023 4.388935 9.436571 5.581524 48 H 3.436641 5.699266 5.408102 10.257933 6.537650 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.406048 1.397825 0.000000 24 C 2.782277 2.419694 1.396970 0.000000 25 C 2.408821 2.783415 2.406791 1.384566 0.000000 26 C 8.040599 9.082211 9.041608 7.941086 6.731917 27 C 8.716785 9.626856 9.388672 8.175302 7.089783 28 C 10.096959 11.008845 10.748948 9.515009 8.451904 29 C 10.848060 11.858960 11.725721 10.547385 9.403792 30 C 10.320841 11.430238 11.458675 10.375101 9.144425 31 C 8.966174 10.097894 10.184929 9.152016 7.891185 32 H 7.860241 8.297039 8.025552 7.272713 6.778629 33 H 9.085348 10.039507 10.092707 9.194605 8.148231 34 H 5.125705 6.013429 5.855970 4.742309 3.559267 35 H 6.797581 8.066427 8.396155 7.543722 6.170813 36 H 2.929355 4.246038 5.260008 5.268811 4.273177 37 H 1.084094 2.132273 3.383962 3.866138 3.395562 38 H 2.145822 1.083729 2.153304 3.400802 3.867112 39 H 3.866059 3.400995 2.152552 1.083793 2.146305 40 H 3.389170 3.866238 3.389341 2.141653 1.082841 41 H 8.281332 9.077150 8.707323 7.441301 6.456663 42 H 11.925074 12.925403 12.764092 11.565492 10.443098 43 H 11.041252 12.202784 12.315178 11.278577 10.015448 44 H 7.088714 8.242116 8.554434 7.783691 6.553647 45 H 5.413520 6.510584 6.809760 6.096425 4.911475 46 H 6.457625 7.445463 7.324556 6.169407 4.938931 47 H 6.777117 7.933229 8.086840 7.122945 5.810656 48 H 7.837812 8.942033 8.944839 7.836712 6.553985 26 27 28 29 30 26 C 0.000000 27 C 1.392357 0.000000 28 C 2.402639 1.383923 0.000000 29 C 2.821893 2.426704 1.383185 0.000000 30 C 2.441309 2.784560 2.378515 1.389077 0.000000 31 C 1.392601 2.374986 2.714635 2.389012 1.381993 32 H 5.655100 5.648718 6.482373 7.249781 7.255728 33 H 3.142514 3.630064 4.036369 4.053005 3.611620 34 H 3.201240 3.615304 4.998264 5.879795 5.637364 35 H 2.759200 4.034382 4.986246 5.041597 4.089604 36 H 7.309258 8.324079 9.605208 10.027733 9.209201 37 H 8.336800 9.153057 10.518482 11.155263 10.504017 38 H 10.057511 10.647633 12.031220 12.851183 12.376054 39 H 8.167562 8.218480 9.506517 10.631861 10.600579 40 H 5.917542 6.159319 7.499763 8.501635 8.334640 41 H 2.144801 1.081299 2.144829 3.400460 3.865749 42 H 3.904710 3.400368 2.142796 1.083106 2.163843 43 H 3.406617 3.867334 3.376876 2.164252 1.083407 44 H 2.728988 3.973078 4.903532 4.957328 4.025168 45 H 3.460366 4.489833 5.708598 6.125914 5.418335 46 H 3.318532 3.649615 4.731718 5.438406 5.222015 47 H 4.010396 4.726889 5.639184 5.963903 5.412902 48 H 2.673671 3.196004 3.931920 4.243623 3.859228 31 32 33 34 35 31 C 0.000000 32 H 6.507252 0.000000 33 H 3.122440 4.159081 0.000000 34 H 4.436530 4.953683 4.924333 0.000000 35 H 2.823133 7.125361 4.806884 3.501374 0.000000 36 H 7.854362 8.736480 8.588909 5.258292 5.208515 37 H 9.128080 8.319065 9.265094 5.653072 6.806247 38 H 11.028598 9.047154 10.878243 7.035316 8.933672 39 H 9.452495 7.324396 9.464531 5.025105 8.083188 40 H 7.139395 6.424224 7.562216 2.775734 5.631001 41 H 3.363094 5.298372 4.175448 3.177094 4.518719 42 H 3.383900 8.034357 4.817450 6.932072 6.048384 43 H 2.131893 8.044973 4.130779 6.555693 4.557455 44 H 2.788573 5.156185 2.700647 3.637684 2.574730 45 H 4.094069 4.587209 3.794793 2.552258 3.022802 46 H 4.243964 7.389718 6.231191 2.674513 3.059584 47 H 4.434484 8.579725 6.845988 3.908940 2.518830 48 H 3.076016 7.891614 5.745599 3.773580 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.318126 0.000000 38 H 4.710103 2.458018 0.000000 39 H 6.280469 4.949884 4.294591 0.000000 40 H 4.741460 4.290276 4.949945 2.472312 0.000000 41 H 8.230489 8.828981 10.120157 7.381792 5.480486 42 H 11.089101 12.237632 13.922727 11.609295 9.520826 43 H 9.712185 11.140246 13.116561 11.557241 9.248392 44 H 6.066153 7.097615 9.047148 8.298388 6.114129 45 H 4.857006 5.512356 7.326952 6.668005 4.602180 46 H 5.805710 6.889563 8.470657 6.395473 4.057848 47 H 5.352307 6.960749 8.863133 7.541495 5.151572 48 H 6.692383 8.111899 9.930238 8.104476 5.717756 41 42 43 44 45 41 H 0.000000 42 H 4.282212 0.000000 43 H 4.948617 2.526611 0.000000 44 H 4.462753 5.956011 4.499918 0.000000 45 H 4.572548 7.183485 6.062184 1.771501 0.000000 46 H 3.490784 6.393229 6.055860 4.763615 4.403304 47 H 4.895300 6.878304 5.991893 4.922593 4.823683 48 H 3.557931 5.139656 4.554797 4.423366 4.740675 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771503 1.768863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306715 0.0724224 0.0654065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4585912112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000876 0.000443 -0.000539 Rot= 1.000000 -0.000016 -0.000018 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1398 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3124 1504. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886502 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030088 -0.000042778 -0.000013817 2 9 0.000015567 -0.000006507 0.000000299 3 9 0.000017379 -0.000005679 -0.000006139 4 8 0.000014451 -0.000024042 0.000048826 5 7 0.000056298 0.000039129 -0.000007579 6 7 -0.000004532 -0.000033788 0.000026840 7 7 0.000008009 0.000036867 -0.000032537 8 7 0.000027022 -0.000021667 -0.000012332 9 7 -0.000000920 -0.000026206 0.000044211 10 6 -0.000058311 -0.000023881 -0.000001176 11 6 0.000023247 0.000012881 -0.000009613 12 6 -0.000019576 -0.000015886 0.000013118 13 6 0.000011571 0.000015841 -0.000022121 14 6 -0.000064621 -0.000013382 -0.000012183 15 6 0.000026162 0.000000406 -0.000000800 16 6 0.000012873 0.000066172 0.000016845 17 6 0.000009831 0.000053547 0.000000933 18 6 -0.000007971 -0.000024675 -0.000025505 19 6 0.000014777 0.000044254 -0.000082760 20 6 -0.000011424 -0.000002268 0.000002582 21 6 -0.000014881 0.000010763 0.000011515 22 6 -0.000001311 -0.000005896 0.000024957 23 6 -0.000029532 -0.000009243 0.000027341 24 6 0.000035866 -0.000017308 -0.000008063 25 6 0.000019045 -0.000002599 -0.000005502 26 6 -0.000024571 0.000018365 0.000006510 27 6 -0.000003252 0.000014617 -0.000007732 28 6 0.000004436 0.000001081 0.000012473 29 6 -0.000024884 0.000001553 0.000011268 30 6 0.000001545 0.000006045 -0.000015088 31 6 0.000004711 -0.000007523 0.000016786 32 1 -0.000005844 -0.000002388 -0.000001594 33 1 -0.000003498 -0.000003077 0.000011969 34 1 0.000015433 -0.000010916 -0.000001829 35 1 -0.000003825 -0.000022748 0.000009644 36 1 0.000000720 0.000005291 -0.000000417 37 1 0.000005188 -0.000006262 -0.000001596 38 1 -0.000006472 0.000001611 -0.000005211 39 1 -0.000004030 0.000000791 -0.000003616 40 1 -0.000001696 -0.000001356 0.000005347 41 1 0.000003220 -0.000005599 -0.000006309 42 1 0.000000421 0.000002693 -0.000004106 43 1 0.000005600 -0.000000069 -0.000001507 44 1 0.000005670 -0.000006671 0.000005251 45 1 -0.000008304 0.000003500 -0.000009173 46 1 -0.000007118 -0.000007549 -0.000004033 47 1 0.000000905 0.000008404 -0.000000618 48 1 -0.000003286 0.000006151 0.000006240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082760 RMS 0.000020347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065425 RMS 0.000013313 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= -7.47D-07 DEPred=-8.93D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 5.97D-03 DXMaxT set to 1.32D-01 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00298 0.00306 0.00773 0.00961 Eigenvalues --- 0.01097 0.01114 0.01291 0.01574 0.01607 Eigenvalues --- 0.01703 0.01811 0.01896 0.01981 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 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02383 0.02476 0.02533 0.02570 Eigenvalues --- 0.03005 0.03376 0.04400 0.04582 0.05073 Eigenvalues --- 0.05404 0.05573 0.05613 0.05717 0.05886 Eigenvalues --- 0.06946 0.07953 0.08222 0.09580 0.12763 Eigenvalues --- 0.15646 0.15947 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16041 0.16068 0.16383 0.17656 Eigenvalues --- 0.18786 0.19235 0.21006 0.22039 0.22126 Eigenvalues --- 0.22344 0.22981 0.23124 0.23438 0.23614 Eigenvalues --- 0.23874 0.24319 0.24657 0.24866 0.24992 Eigenvalues --- 0.25001 0.25014 0.25154 0.25678 0.25858 Eigenvalues --- 0.26142 0.27779 0.28979 0.29504 0.30196 Eigenvalues --- 0.30742 0.32849 0.33204 0.34558 0.34682 Eigenvalues --- 0.34709 0.34718 0.34986 0.35053 0.35428 Eigenvalues --- 0.35496 0.35533 0.35554 0.35582 0.35621 Eigenvalues --- 0.35669 0.35838 0.35930 0.36101 0.36351 Eigenvalues --- 0.38546 0.39358 0.40432 0.42205 0.42785 Eigenvalues --- 0.43291 0.43512 0.45030 0.46082 0.46609 Eigenvalues --- 0.46967 0.47086 0.47210 0.47377 0.47550 Eigenvalues --- 0.48294 0.48499 0.48608 0.50654 0.52212 Eigenvalues --- 0.52458 0.53221 0.54163 0.56040 0.60028 Eigenvalues --- 0.64367 0.65392 1.30195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.94346743D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87757 0.09914 0.27405 -0.11353 -0.07863 RFO-DIIS coefs: -0.01690 -0.00607 -0.01981 -0.01581 Iteration 1 RMS(Cart)= 0.00081796 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00012 0.00008 -0.00004 3.28124 R2 3.24895 -0.00001 0.00003 -0.00004 -0.00001 3.24894 R3 2.56667 -0.00001 0.00003 -0.00002 0.00000 2.56667 R4 2.53960 0.00002 0.00000 -0.00000 -0.00000 2.53960 R5 2.65485 0.00005 -0.00002 0.00004 0.00002 2.65487 R6 1.84352 0.00000 0.00006 -0.00007 -0.00001 1.84351 R7 2.55515 -0.00002 -0.00002 -0.00002 -0.00004 2.55511 R8 2.54194 0.00002 -0.00002 0.00005 0.00003 2.54198 R9 2.73425 0.00003 -0.00008 0.00012 0.00004 2.73428 R10 2.48935 -0.00001 0.00002 -0.00002 -0.00000 2.48935 R11 2.56700 0.00003 -0.00004 0.00006 0.00003 2.56703 R12 2.48959 -0.00002 -0.00000 -0.00002 -0.00002 2.48957 R13 2.45604 0.00001 0.00002 0.00002 0.00004 2.45608 R14 2.61061 -0.00001 -0.00003 0.00002 -0.00001 2.61060 R15 2.18636 0.00004 -0.00002 0.00004 0.00002 2.18637 R16 2.04241 -0.00001 0.00000 -0.00001 -0.00001 2.04240 R17 2.04178 -0.00001 0.00002 -0.00004 -0.00001 2.04177 R18 2.93289 -0.00000 -0.00009 0.00011 0.00002 2.93291 R19 2.05996 -0.00001 0.00004 -0.00006 -0.00002 2.05994 R20 2.05885 -0.00001 0.00005 -0.00006 -0.00001 2.05884 R21 2.95452 0.00002 -0.00009 0.00018 0.00008 2.95460 R22 2.88272 -0.00000 -0.00004 0.00009 0.00005 2.88277 R23 2.90093 -0.00001 0.00001 -0.00002 -0.00001 2.90092 R24 2.84735 -0.00003 -0.00003 -0.00001 -0.00005 2.84730 R25 2.06378 -0.00001 0.00004 -0.00008 -0.00003 2.06375 R26 2.06185 -0.00000 0.00001 -0.00001 -0.00000 2.06185 R27 2.06370 -0.00001 0.00002 -0.00004 -0.00002 2.06368 R28 2.06219 -0.00000 -0.00001 0.00002 0.00000 2.06219 R29 2.57675 0.00001 0.00001 0.00001 0.00002 2.57676 R30 2.03933 -0.00000 -0.00001 0.00001 0.00000 2.03934 R31 2.78492 0.00002 -0.00001 0.00004 0.00002 2.78495 R32 2.71102 -0.00002 0.00006 -0.00010 -0.00005 2.71097 R33 2.64303 0.00002 -0.00005 0.00009 0.00004 2.64307 R34 2.64140 0.00003 -0.00008 0.00013 0.00005 2.64145 R35 2.61455 0.00001 0.00002 -0.00003 -0.00002 2.61453 R36 2.04864 -0.00001 0.00001 -0.00002 -0.00001 2.04863 R37 2.64151 0.00002 -0.00005 0.00010 0.00005 2.64155 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63989 0.00001 -0.00004 0.00006 0.00002 2.63991 R40 2.61645 0.00000 0.00003 -0.00004 -0.00001 2.61644 R41 2.04807 -0.00000 -0.00001 0.00001 0.00001 2.04808 R42 2.04627 -0.00001 0.00001 -0.00002 -0.00001 2.04626 R43 2.63117 0.00001 -0.00002 0.00002 0.00000 2.63118 R44 2.63163 -0.00002 0.00000 -0.00001 -0.00001 2.63162 R45 2.61523 -0.00000 -0.00000 0.00001 0.00001 2.61525 R46 2.04336 0.00000 -0.00000 0.00001 0.00000 2.04336 R47 2.61384 0.00001 -0.00003 0.00005 0.00002 2.61386 R48 2.62498 -0.00001 0.00004 -0.00005 -0.00002 2.62496 R49 2.04677 0.00000 -0.00001 0.00002 0.00001 2.04678 R50 2.61159 0.00001 -0.00002 0.00002 -0.00000 2.61159 R51 2.04734 -0.00000 0.00001 -0.00001 -0.00000 2.04734 A1 1.56162 -0.00002 -0.00000 -0.00001 -0.00001 1.56161 A2 1.86833 0.00003 0.00011 -0.00001 0.00010 1.86843 A3 1.90961 0.00003 0.00001 0.00004 0.00005 1.90966 A4 2.10840 -0.00004 0.00019 -0.00019 -0.00000 2.10839 A5 2.26470 0.00001 -0.00018 0.00015 -0.00003 2.26467 A6 1.79015 -0.00004 -0.00001 -0.00005 -0.00006 1.79009 A7 1.78769 -0.00003 0.00000 -0.00005 -0.00005 1.78765 A8 1.96158 -0.00002 0.00004 -0.00009 -0.00006 1.96153 A9 2.00790 0.00004 0.00000 0.00006 0.00007 2.00796 A10 2.12418 -0.00002 -0.00000 -0.00005 -0.00005 2.12413 A11 2.15108 -0.00002 0.00000 -0.00001 -0.00001 2.15107 A12 1.92942 0.00000 -0.00000 -0.00000 -0.00001 1.92941 A13 2.14571 -0.00001 0.00005 -0.00009 -0.00003 2.14567 A14 2.20804 0.00001 -0.00005 0.00009 0.00004 2.20808 A15 1.96769 -0.00000 0.00000 0.00001 0.00001 1.96770 A16 1.90167 0.00000 -0.00018 0.00019 0.00001 1.90169 A17 1.85357 0.00001 0.00007 0.00002 0.00009 1.85365 A18 1.92469 0.00000 -0.00003 0.00004 0.00001 1.92470 A19 1.91608 -0.00000 0.00005 -0.00010 -0.00005 1.91603 A20 1.89779 -0.00000 0.00010 -0.00017 -0.00007 1.89772 A21 1.91783 -0.00000 -0.00001 -0.00003 -0.00004 1.91779 A22 1.92458 -0.00001 0.00015 -0.00018 -0.00004 1.92454 A23 1.86731 0.00002 0.00000 0.00014 0.00014 1.86745 A24 1.91330 0.00000 -0.00005 0.00005 -0.00001 1.91329 A25 1.91304 -0.00002 0.00000 -0.00005 -0.00005 1.91299 A26 1.92735 0.00000 -0.00008 0.00008 -0.00000 1.92734 A27 1.94610 0.00000 0.00007 -0.00012 -0.00004 1.94606 A28 1.93375 -0.00005 0.00010 -0.00032 -0.00022 1.93353 A29 1.88233 0.00002 -0.00015 0.00031 0.00015 1.88249 A30 1.90828 0.00003 -0.00016 0.00026 0.00010 1.90839 A31 1.90263 -0.00001 0.00005 -0.00005 0.00000 1.90264 A32 1.88950 -0.00000 0.00009 -0.00008 0.00001 1.88952 A33 1.92152 0.00002 -0.00004 0.00011 0.00006 1.92158 A34 1.92805 -0.00001 0.00005 -0.00010 -0.00005 1.92800 A35 1.93320 -0.00001 0.00003 -0.00005 -0.00003 1.93318 A36 1.89700 -0.00000 -0.00002 0.00002 -0.00000 1.89699 A37 1.89426 0.00000 -0.00004 0.00006 0.00002 1.89428 A38 1.88888 0.00000 0.00003 -0.00004 -0.00001 1.88887 A39 1.98292 0.00002 0.00001 0.00004 0.00005 1.98296 A40 2.13819 -0.00000 0.00016 -0.00003 0.00013 2.13832 A41 2.16174 -0.00002 -0.00017 -0.00001 -0.00018 2.16155 A42 1.92832 0.00002 0.00002 -0.00002 0.00000 1.92833 A43 2.11100 -0.00001 -0.00004 0.00001 -0.00003 2.11097 A44 2.24362 -0.00001 0.00002 -0.00000 0.00002 2.24364 A45 1.99025 -0.00000 -0.00006 0.00008 0.00003 1.99028 A46 2.08594 0.00001 0.00002 -0.00002 -0.00001 2.08594 A47 2.20689 -0.00000 0.00004 -0.00006 -0.00002 2.20688 A48 2.11338 -0.00000 0.00001 -0.00002 -0.00001 2.11337 A49 2.09376 0.00000 0.00003 -0.00004 -0.00001 2.09375 A50 2.07604 0.00000 -0.00004 0.00006 0.00002 2.07606 A51 2.10797 -0.00000 0.00002 -0.00004 -0.00001 2.10796 A52 2.09707 0.00000 -0.00004 0.00007 0.00003 2.09710 A53 2.07799 -0.00000 0.00001 -0.00003 -0.00002 2.07798 A54 2.09050 -0.00001 0.00004 -0.00007 -0.00003 2.09047 A55 2.10074 -0.00000 0.00003 -0.00006 -0.00002 2.10072 A56 2.09191 0.00001 -0.00007 0.00012 0.00005 2.09196 A57 2.09358 0.00001 0.00004 -0.00005 -0.00001 2.09356 A58 2.09617 -0.00002 0.00005 -0.00010 -0.00005 2.09612 A59 2.09344 0.00002 -0.00009 0.00015 0.00006 2.09350 A60 2.09138 -0.00001 0.00007 -0.00011 -0.00004 2.09134 A61 2.09185 0.00001 -0.00007 0.00012 0.00005 2.09190 A62 2.09995 0.00000 0.00001 -0.00001 -0.00001 2.09994 A63 2.10698 0.00001 -0.00000 0.00001 0.00001 2.10699 A64 2.08262 -0.00000 -0.00002 0.00002 0.00000 2.08262 A65 2.09356 -0.00000 0.00002 -0.00003 -0.00001 2.09355 A66 2.10479 0.00002 -0.00001 0.00006 0.00005 2.10484 A67 2.13565 -0.00002 -0.00003 -0.00000 -0.00003 2.13562 A68 2.04261 -0.00000 0.00003 -0.00005 -0.00002 2.04259 A69 2.09196 0.00000 -0.00003 0.00004 0.00001 2.09197 A70 2.08932 0.00001 -0.00001 0.00000 -0.00000 2.08932 A71 2.10190 -0.00001 0.00003 -0.00005 -0.00001 2.10189 A72 2.06984 -0.00000 -0.00001 0.00001 0.00000 2.06984 A73 2.07426 0.00001 -0.00002 0.00004 0.00002 2.07428 A74 2.13909 -0.00001 0.00003 -0.00005 -0.00002 2.13907 A75 2.06260 0.00000 -0.00002 0.00004 0.00002 2.06262 A76 2.09714 -0.00000 0.00002 -0.00003 -0.00001 2.09713 A77 2.12344 -0.00000 0.00001 -0.00001 -0.00001 2.12344 A78 2.07890 -0.00000 0.00001 -0.00003 -0.00002 2.07888 A79 2.12371 -0.00000 0.00001 -0.00001 -0.00000 2.12370 A80 2.08058 0.00001 -0.00002 0.00004 0.00002 2.08060 A81 2.07891 -0.00002 -0.00001 -0.00002 -0.00003 2.07888 A82 2.05306 0.00001 0.00004 -0.00004 0.00000 2.05306 A83 2.15121 0.00001 -0.00002 0.00005 0.00003 2.15124 A84 3.14102 -0.00007 -0.00003 -0.00091 -0.00095 3.14007 A85 3.14291 0.00003 0.00026 0.00104 0.00131 3.14421 D1 -0.00097 0.00003 0.00038 0.00032 0.00069 -0.00028 D2 3.11346 0.00002 0.00012 0.00047 0.00059 3.11405 D3 0.00769 -0.00003 -0.00038 -0.00035 -0.00073 0.00696 D4 -3.11249 -0.00001 -0.00014 -0.00011 -0.00026 -3.11275 D5 1.23062 0.00000 0.00088 -0.00016 0.00071 1.23133 D6 -0.88035 0.00001 0.00086 -0.00008 0.00077 -0.87958 D7 -2.97694 -0.00001 0.00087 -0.00016 0.00071 -2.97623 D8 0.00204 0.00000 -0.00009 0.00007 -0.00002 0.00202 D9 3.11368 0.00000 0.00031 0.00002 0.00033 3.11401 D10 -0.00325 -0.00000 0.00009 -0.00005 0.00004 -0.00321 D11 -3.13784 0.00000 -0.00014 0.00016 0.00002 -3.13782 D12 -3.11136 -0.00000 -0.00037 0.00002 -0.00036 -3.11172 D13 0.03723 0.00000 -0.00059 0.00022 -0.00037 0.03686 D14 -1.57903 0.00000 0.00005 0.00033 0.00039 -1.57864 D15 2.56139 0.00000 0.00022 0.00014 0.00036 2.56175 D16 0.51994 0.00000 0.00016 0.00023 0.00039 0.52033 D17 1.52581 0.00000 0.00055 0.00027 0.00082 1.52663 D18 -0.61696 0.00000 0.00072 0.00008 0.00080 -0.61617 D19 -2.65841 0.00000 0.00066 0.00017 0.00082 -2.65759 D20 -0.00026 -0.00000 0.00007 -0.00007 0.00000 -0.00026 D21 3.13422 0.00000 0.00003 0.00001 0.00005 3.13426 D22 -0.00161 0.00000 -0.00003 0.00005 0.00002 -0.00159 D23 -3.13596 -0.00000 0.00002 -0.00004 -0.00002 -3.13599 D24 0.00285 0.00000 -0.00004 0.00000 -0.00004 0.00281 D25 3.13713 -0.00000 0.00019 -0.00022 -0.00002 3.13711 D26 -0.00603 -0.00002 -0.00026 -0.00019 -0.00045 -0.00648 D27 -3.12004 -0.00001 -0.00001 -0.00034 -0.00035 -3.12039 D28 0.01231 -0.00001 -0.00004 -0.00010 -0.00013 0.01217 D29 3.14010 0.00000 0.00007 0.00007 0.00014 3.14023 D30 0.90225 0.00001 0.00038 -0.00017 0.00021 0.90246 D31 3.01999 -0.00000 0.00052 -0.00038 0.00013 3.02013 D32 -1.14507 -0.00000 0.00038 -0.00029 0.00009 -1.14497 D33 3.03209 0.00001 0.00012 0.00012 0.00024 3.03233 D34 -1.13335 -0.00000 0.00026 -0.00010 0.00016 -1.13319 D35 0.98477 -0.00000 0.00013 -0.00001 0.00012 0.98490 D36 -1.16042 0.00001 0.00026 -0.00013 0.00013 -1.16029 D37 0.95733 -0.00001 0.00040 -0.00035 0.00005 0.95738 D38 3.07546 -0.00001 0.00026 -0.00025 0.00001 3.07547 D39 -1.04468 -0.00001 0.00026 -0.00005 0.00021 -1.04447 D40 1.08508 0.00000 0.00018 -0.00002 0.00016 1.08524 D41 -3.13300 -0.00001 0.00025 -0.00011 0.00014 -3.13286 D42 3.12482 -0.00001 0.00022 0.00007 0.00029 3.12511 D43 -1.02860 0.00001 0.00014 0.00010 0.00024 -1.02836 D44 1.03650 -0.00001 0.00021 0.00001 0.00022 1.03672 D45 1.01533 0.00001 0.00030 0.00006 0.00036 1.01570 D46 -3.13809 0.00002 0.00022 0.00009 0.00031 -3.13778 D47 -1.07299 0.00001 0.00030 -0.00001 0.00029 -1.07270 D48 -0.01560 0.00000 0.00008 0.00014 0.00022 -0.01538 D49 -3.13910 0.00000 0.00022 -0.00005 0.00017 -3.13893 D50 2.06313 0.00000 0.00007 0.00016 0.00023 2.06336 D51 -1.06037 0.00000 0.00020 -0.00003 0.00018 -1.06019 D52 -2.11041 -0.00000 -0.00005 0.00023 0.00018 -2.11023 D53 1.04928 0.00000 0.00008 0.00005 0.00013 1.04941 D54 0.99872 -0.00002 -0.00030 0.00041 0.00012 0.99883 D55 3.09401 -0.00001 -0.00032 0.00044 0.00012 3.09413 D56 -1.09646 -0.00002 -0.00024 0.00030 0.00006 -1.09640 D57 -1.14568 0.00002 -0.00036 0.00072 0.00036 -1.14532 D58 0.94961 0.00002 -0.00039 0.00075 0.00036 0.94998 D59 3.04233 0.00001 -0.00030 0.00061 0.00030 3.04263 D60 3.07498 0.00001 -0.00041 0.00069 0.00028 3.07527 D61 -1.11291 0.00001 -0.00044 0.00072 0.00029 -1.11262 D62 0.97980 0.00000 -0.00035 0.00058 0.00023 0.98003 D63 2.38131 0.00000 -0.00074 -0.00006 -0.00081 2.38050 D64 -0.79026 -0.00000 -0.00102 0.00010 -0.00092 -0.79118 D65 -1.75015 0.00000 -0.00069 -0.00025 -0.00094 -1.75109 D66 1.36148 -0.00001 -0.00097 -0.00009 -0.00105 1.36042 D67 0.32057 0.00000 -0.00067 -0.00021 -0.00088 0.31969 D68 -2.85100 -0.00000 -0.00095 -0.00004 -0.00099 -2.85198 D69 -0.01277 0.00003 0.00032 0.00033 0.00065 -0.01212 D70 -3.13943 0.00002 0.00020 0.00016 0.00036 -3.13908 D71 3.10534 0.00000 0.00006 0.00007 0.00013 3.10547 D72 -0.02132 -0.00000 -0.00006 -0.00011 -0.00016 -0.02148 D73 2.84585 -0.00000 0.00009 0.00007 0.00016 2.84601 D74 -0.29882 -0.00000 0.00009 0.00010 0.00020 -0.29863 D75 -0.31141 0.00001 0.00022 0.00025 0.00047 -0.31094 D76 2.82710 0.00001 0.00022 0.00029 0.00050 2.82760 D77 3.12703 0.00000 0.00000 0.00002 0.00003 3.12705 D78 -0.03342 0.00000 -0.00004 0.00011 0.00007 -0.03336 D79 -0.01151 -0.00000 0.00000 -0.00001 -0.00001 -0.01152 D80 3.11122 0.00000 -0.00004 0.00008 0.00004 3.11126 D81 -3.13015 -0.00000 0.00000 -0.00004 -0.00003 -3.13019 D82 0.00473 -0.00000 0.00003 -0.00008 -0.00005 0.00468 D83 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D84 -3.13988 -0.00000 0.00003 -0.00005 -0.00002 -3.13990 D85 0.00651 0.00000 -0.00001 0.00004 0.00003 0.00654 D86 3.13886 0.00000 -0.00002 0.00004 0.00002 3.13888 D87 -3.11643 -0.00000 0.00004 -0.00005 -0.00002 -3.11645 D88 0.01592 -0.00000 0.00002 -0.00005 -0.00003 0.01589 D89 3.14033 -0.00000 -0.00000 -0.00006 -0.00007 3.14027 D90 0.00171 -0.00000 0.00001 -0.00005 -0.00004 0.00167 D91 0.00793 -0.00000 0.00001 -0.00007 -0.00005 0.00788 D92 -3.13069 -0.00000 0.00002 -0.00005 -0.00003 -3.13072 D93 3.13981 0.00000 0.00001 0.00005 0.00006 3.13987 D94 0.00090 0.00000 -0.00002 0.00007 0.00005 0.00095 D95 -0.00475 0.00000 -0.00000 0.00003 0.00003 -0.00472 D96 3.13952 0.00000 -0.00003 0.00005 0.00002 3.13954 D97 -0.00038 -0.00000 -0.00000 -0.00001 -0.00001 -0.00039 D98 -3.13522 -0.00000 -0.00003 0.00004 0.00001 -3.13522 D99 3.13852 0.00000 0.00003 -0.00003 -0.00000 3.13851 D100 0.00368 0.00000 -0.00000 0.00001 0.00001 0.00369 D101 -3.12507 0.00000 0.00002 -0.00006 -0.00004 -3.12512 D102 0.01305 0.00000 -0.00003 0.00006 0.00002 0.01308 D103 -0.00064 -0.00000 -0.00011 0.00011 0.00001 -0.00063 D104 3.13749 0.00000 -0.00016 0.00023 0.00007 3.13756 D105 -0.01397 0.00000 -0.00014 0.00025 0.00011 -0.01386 D106 3.12431 0.00000 0.00002 0.00002 0.00004 3.12435 D107 -3.13807 0.00000 -0.00001 0.00007 0.00006 -3.13801 D108 0.00020 0.00000 0.00015 -0.00016 -0.00001 0.00019 D109 -3.14109 0.00000 0.00003 -0.00002 0.00001 -3.14108 D110 0.00071 -0.00000 0.00001 -0.00003 -0.00001 0.00070 D111 0.00399 -0.00000 0.00008 -0.00014 -0.00006 0.00394 D112 -3.13739 -0.00000 0.00006 -0.00014 -0.00008 -3.13747 D113 3.14151 0.00000 0.00003 -0.00003 0.00000 3.14151 D114 -0.00074 -0.00000 0.00000 -0.00002 -0.00002 -0.00076 D115 -0.00030 0.00000 0.00005 -0.00002 0.00002 -0.00027 D116 3.14064 0.00000 0.00002 -0.00002 0.00000 3.14064 D117 -0.00016 -0.00000 -0.00001 -0.00002 -0.00003 -0.00018 D118 -3.14095 -0.00000 -0.00000 -0.00004 -0.00004 -3.14098 D119 -3.14108 0.00000 0.00002 -0.00003 -0.00001 -3.14109 D120 0.00131 -0.00000 0.00003 -0.00004 -0.00002 0.00130 D121 3.13852 -0.00000 0.00007 -0.00012 -0.00005 3.13847 D122 0.00020 -0.00000 -0.00009 0.00012 0.00002 0.00022 D123 -0.00385 -0.00000 0.00006 -0.00010 -0.00004 -0.00389 D124 3.14101 0.00000 -0.00010 0.00013 0.00003 3.14104 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.005197 0.000006 NO RMS Displacement 0.000818 0.000004 NO Predicted change in Energy=-1.867436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974031 7.927811 6.666702 2 9 0 -2.010504 10.808082 2.820713 3 9 0 2.348847 9.405668 -0.072063 4 8 0 1.087267 8.425881 4.448456 5 7 0 1.127476 11.186796 5.096912 6 7 0 2.118979 10.907945 5.972898 7 7 0 2.735117 12.582297 4.589889 8 7 0 -0.487378 7.382672 6.488891 9 7 0 3.761153 4.252115 11.999582 10 6 0 3.055628 11.767942 5.628824 11 6 0 1.517395 12.184177 4.282884 12 6 0 -0.104865 10.428627 5.106772 13 6 0 -0.056376 9.192633 4.169350 14 6 0 -1.346830 8.332383 4.367491 15 6 0 -1.354408 7.107912 3.441666 16 6 0 -1.471274 7.876939 5.798333 17 6 0 -2.190586 7.235376 8.031480 18 6 0 -0.870973 7.018619 7.765128 19 6 0 2.982116 4.723852 11.286022 20 6 0 0.123698 6.437431 8.684220 21 6 0 -0.112136 6.380883 10.061688 22 6 0 0.818736 5.818355 10.916822 23 6 0 2.013541 5.306492 10.402605 24 6 0 2.264186 5.366334 9.029597 25 6 0 1.324542 5.928029 8.181909 26 6 0 0.058765 9.653778 2.719789 27 6 0 1.168795 9.310058 1.952745 28 6 0 1.266816 9.753035 0.645295 29 6 0 0.295638 10.538066 0.050513 30 6 0 -0.816936 10.888811 0.804613 31 6 0 -0.911899 10.444317 2.109722 32 1 0 4.002027 11.815172 6.148643 33 1 0 0.888721 12.583376 3.500072 34 1 0 0.945025 8.005836 5.317373 35 1 0 -2.208046 8.961454 4.132470 36 1 0 -2.740506 7.011110 8.932535 37 1 0 -1.024308 6.795554 10.475496 38 1 0 0.630182 5.780333 11.983345 39 1 0 3.191882 4.970742 8.632732 40 1 0 1.514119 5.970122 7.116629 41 1 0 1.950689 8.700658 2.384581 42 1 0 0.412590 10.863883 -0.975788 43 1 0 -1.611688 11.500924 0.395403 44 1 0 -0.927186 11.085685 4.823366 45 1 0 -0.254512 10.104944 6.136251 46 1 0 -0.464465 6.501035 3.615339 47 1 0 -2.238296 6.494103 3.627575 48 1 0 -1.366089 7.414758 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900610 0.000000 3 F 8.713670 5.416536 0.000000 4 O 4.654335 4.233275 4.794440 0.000000 5 N 5.468783 3.895052 5.602005 2.836329 0.000000 6 N 5.941491 5.196044 6.233076 3.090145 1.352105 7 N 7.653219 5.366446 5.654553 4.473389 2.188379 8 N 2.551908 5.244890 7.428513 2.780498 4.360816 9 N 9.344145 12.670610 13.201452 9.032690 10.132764 10 C 7.223613 5.871330 6.211279 4.054268 2.082890 11 C 6.631150 4.059267 5.232302 3.786452 1.345157 12 C 4.113342 3.000253 5.821295 2.421890 1.446921 13 C 4.043421 2.871779 4.880580 1.404895 2.497712 14 C 2.845669 2.993672 5.875339 2.437237 3.847326 15 C 3.700848 3.808845 5.598220 2.951685 5.053403 16 C 1.736356 4.212908 7.168814 2.944425 4.266221 17 C 1.719264 6.320502 9.538555 4.999968 5.935903 18 C 2.540870 6.332914 8.802659 4.100659 5.337309 19 C 8.190186 11.558787 12.301484 8.002986 9.138622 20 C 3.985917 7.618276 9.509690 4.777457 6.035960 21 C 4.702059 8.696874 10.858115 6.093354 7.020145 22 C 6.074405 9.922145 11.660431 6.979331 7.923814 23 C 6.760485 10.195368 11.253193 6.785312 7.969533 24 C 6.291530 9.297087 9.958092 5.633189 7.115890 25 C 4.977219 7.979968 9.015056 4.498249 6.100056 26 C 5.268296 2.371599 3.619457 2.356658 3.023740 27 C 6.426119 3.620136 2.345530 2.648960 3.661917 28 C 7.587725 4.072640 1.343897 4.032072 4.678886 29 C 7.828035 3.614583 2.347981 4.942661 5.155478 30 C 6.912645 2.344308 3.604228 4.792662 4.721585 31 C 5.599220 1.358222 4.058502 3.679732 3.692375 32 H 8.002834 6.945494 6.872837 4.782652 3.124746 33 H 6.828080 3.466800 4.998994 4.268913 2.134792 34 H 4.145573 4.777138 5.742496 0.975545 3.193806 35 H 2.842091 2.273712 6.216164 3.353472 4.124076 36 H 2.455376 7.232169 10.616883 6.063035 6.863646 37 H 4.426097 8.698774 11.377252 6.591049 7.269274 38 H 6.772644 10.779857 12.705500 7.998900 8.769270 39 H 7.115336 9.742634 9.805750 5.820271 7.443327 40 H 4.917160 7.367749 8.011057 3.651315 5.607355 41 H 6.571660 4.508048 2.586632 2.254014 3.770319 42 H 8.859875 4.504212 2.586929 5.985104 6.123155 43 H 7.345224 2.553666 4.504937 5.759122 5.450310 44 H 4.190421 2.293744 6.125363 3.357549 2.075256 45 H 3.523786 3.817159 6.768281 2.732815 2.039735 46 H 4.200528 4.644601 5.472526 2.609020 5.165819 47 H 3.439930 4.394694 6.573158 3.932554 5.958921 48 H 4.593523 3.480170 4.883481 3.355604 5.267750 6 7 8 9 10 6 N 0.000000 7 N 2.257387 0.000000 8 N 4.414397 6.405215 0.000000 9 N 9.127854 11.195902 7.630080 0.000000 10 C 1.317305 1.358414 5.702912 9.877853 0.000000 11 C 2.201550 1.317421 5.651551 11.291567 2.085898 12 C 2.434214 3.601521 3.366662 10.030265 3.472034 13 C 3.305640 4.411248 2.973549 10.014728 4.294980 14 C 4.606808 5.896907 2.478092 10.049322 5.725003 15 C 5.736881 6.929034 3.180065 10.371233 6.778492 16 C 4.701849 6.426076 1.299699 8.886682 5.971723 17 C 6.024771 8.043423 2.302649 7.750411 7.337552 18 C 5.222907 7.351227 1.381470 6.858625 6.522121 19 C 8.198615 10.327360 6.489929 1.156979 9.034849 20 C 5.596240 7.832141 2.467056 5.385007 6.807790 21 C 6.495412 8.746712 3.729513 4.825914 7.661946 22 C 7.213663 9.457986 4.874382 3.504753 8.268264 23 C 7.142107 9.340540 5.087463 2.591562 8.100942 24 C 6.330398 8.485452 4.253459 3.507593 7.291928 25 C 5.505491 7.692309 2.874953 4.829118 6.604506 26 C 4.049708 4.385927 4.434222 11.357825 4.681171 27 C 4.429191 4.485024 5.199456 11.543052 4.807795 28 C 5.517550 5.071533 6.545489 12.860858 5.665268 29 C 6.207740 5.543994 7.212651 13.939269 6.344107 30 C 5.944000 5.460155 6.686750 13.796085 6.248411 31 C 4.932069 4.901318 5.360131 12.569412 5.466017 32 H 2.097575 2.150176 6.318037 9.565111 1.080793 33 H 3.230398 2.144034 6.154186 12.243465 3.145156 34 H 3.198456 4.967661 1.952580 8.165348 4.324938 35 H 5.089120 6.144477 3.317524 10.940779 6.149936 36 H 6.896330 8.937513 3.344554 7.700025 8.193725 37 H 6.860423 9.069732 4.065221 5.629613 8.053617 38 H 8.039552 10.264534 5.831420 3.484062 9.061688 39 H 6.593650 8.630700 4.893916 3.489438 7.432627 40 H 5.104515 7.183043 2.528902 5.643043 6.180981 41 H 4.216214 4.532751 4.952435 10.747817 4.599374 42 H 7.155274 6.270872 8.285542 14.942844 7.171045 43 H 6.736316 6.136594 7.440071 14.699306 7.017395 44 H 3.260695 3.963183 4.084080 10.962493 4.120321 45 H 2.510967 4.179282 2.754877 9.206510 3.738994 46 H 5.626111 6.940376 3.005846 9.654482 6.647217 47 H 6.630866 7.920037 3.470215 10.540891 7.735891 48 H 6.095328 6.952920 4.187748 11.337928 6.997334 11 12 13 14 15 11 C 0.000000 12 C 2.528334 0.000000 13 C 3.382157 1.552029 0.000000 14 C 4.800756 2.546223 1.563509 0.000000 15 C 5.892653 3.919322 2.561341 1.535102 0.000000 16 C 5.457200 2.975978 2.527167 1.506726 2.481722 17 C 7.231302 4.806350 4.827189 3.916652 4.667101 18 C 6.671830 4.391120 4.280131 3.673738 4.351322 19 C 10.336624 8.958629 8.935852 8.923415 9.274864 20 C 7.371516 5.364701 5.292222 4.938364 5.488052 21 C 8.350340 6.398084 6.529066 6.144648 6.774696 22 C 9.220680 7.474244 7.594732 7.341917 7.890721 23 C 9.219528 7.666144 7.631522 7.541267 7.939954 24 C 8.340981 6.828453 6.606631 6.600917 6.881300 25 C 7.374211 5.635163 5.353990 5.240890 5.571249 26 C 3.312670 2.514927 1.525496 2.537067 2.999933 27 C 3.716400 3.580684 2.535383 3.621494 3.665090 28 C 4.382384 4.716218 3.805765 4.764886 4.656949 29 C 4.702695 5.073277 4.347289 5.118499 5.097894 30 C 4.384683 4.384905 3.844076 4.417036 4.640917 31 C 3.694755 3.103847 2.557479 3.122011 3.619597 32 H 3.128997 4.458090 5.221681 6.626658 7.627412 33 H 1.080456 2.865595 3.583054 4.880680 5.917409 34 H 4.342385 2.648875 1.931126 2.502300 3.100312 35 H 4.928232 2.743216 2.164367 1.092090 2.154420 36 H 8.155342 5.767364 5.886555 4.952547 5.663946 37 H 8.593367 6.547350 6.815450 6.306630 7.048497 38 H 10.054525 8.332718 8.554161 8.271805 8.869123 39 H 8.588290 7.286250 6.949627 7.077627 7.223809 40 H 6.829685 5.151592 4.640850 4.617690 4.798788 41 H 3.990765 3.823808 2.730522 3.865383 3.818106 42 H 5.533299 6.120029 5.430051 6.168848 6.061641 43 H 5.036914 5.061357 4.689336 5.087955 5.352052 44 H 2.734004 1.090071 2.183963 2.822161 4.232527 45 H 3.301187 1.089491 2.177216 2.731966 4.177650 46 H 6.055699 4.216594 2.778158 2.167518 1.091083 47 H 6.849203 4.713813 3.512315 2.172893 1.092054 48 H 5.884543 4.246238 2.833071 2.176033 1.091264 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228307 1.363563 0.000000 19 C 7.738822 6.607318 5.701662 0.000000 20 C 3.597841 2.533515 1.473730 4.228035 0.000000 21 C 4.718223 3.028507 2.501345 3.717411 1.398654 22 C 5.973344 4.403313 3.772125 2.452440 2.418852 23 C 6.320637 5.197837 4.267093 1.434584 2.793452 24 C 5.540565 4.933006 3.762732 2.453500 2.418309 25 C 4.158879 3.753387 2.486641 3.719288 1.397795 26 C 3.869834 6.254783 5.767488 10.306818 6.776691 27 C 4.879789 7.248501 6.572301 10.556111 7.393035 28 C 6.129492 8.535101 7.920807 11.893695 8.770647 29 C 6.575790 8.988042 8.559367 12.932861 9.559585 30 C 5.868285 8.213531 7.964299 12.739680 9.098779 31 C 4.528817 6.855622 6.612163 11.493109 7.768631 32 H 6.751994 7.928939 7.026100 8.815878 7.098640 33 H 5.744747 7.656166 7.228674 11.259459 8.076712 34 H 2.467071 4.218061 3.203740 7.109566 3.803963 35 H 2.119931 4.264027 4.331117 9.801447 5.703170 36 H 3.490535 1.079170 2.204098 6.596882 2.931627 37 H 4.821309 2.743513 2.723852 4.582612 2.157508 38 H 6.860484 5.068641 4.645447 2.670956 3.401842 39 H 6.182622 5.870352 4.631773 2.672995 3.401114 40 H 3.779738 4.020281 2.684876 4.592607 2.146855 41 H 4.903269 7.154346 6.304071 9.803799 6.938699 42 H 7.639339 10.053530 9.635206 13.951861 10.629802 43 H 6.507276 8.765825 8.657514 13.624878 9.866864 44 H 3.397446 5.168467 5.019775 9.875296 6.133255 45 H 2.560996 3.946479 3.543821 8.121087 4.481723 46 H 2.769881 4.798026 4.201654 8.595155 5.103287 47 H 2.685657 4.466110 4.389081 9.436011 5.581388 48 H 3.436683 5.699786 5.407935 10.257052 6.537222 21 22 23 24 25 21 C 0.000000 22 C 1.383551 0.000000 23 C 2.406043 1.397849 0.000000 24 C 2.782342 2.419766 1.396981 0.000000 25 C 2.408877 2.783454 2.406765 1.384559 0.000000 26 C 8.040183 9.081816 9.041334 7.941016 6.731877 27 C 8.716411 9.626485 9.388412 8.175248 7.089773 28 C 10.096602 11.008485 10.748695 9.514956 8.451897 29 C 10.847676 11.858582 11.725458 10.547319 9.403760 30 C 10.320445 11.429860 11.458418 10.375038 9.144386 31 C 8.965762 10.097506 10.184663 9.151945 7.891134 32 H 7.859375 8.296427 8.025783 7.273754 6.779496 33 H 9.084461 10.038853 10.092731 9.195283 8.148815 34 H 5.125094 6.012890 5.855576 4.742126 3.559057 35 H 6.797633 8.066468 8.396138 7.543712 6.170803 36 H 2.929249 4.245970 5.260018 5.268932 4.273303 37 H 1.084088 2.132251 3.383954 3.866198 3.395620 38 H 2.145801 1.083729 2.153356 3.400881 3.867151 39 H 3.866128 3.401079 2.152595 1.083796 2.146298 40 H 3.389218 3.866272 3.389317 2.141636 1.082836 41 H 8.280977 9.076790 8.707068 7.441252 6.456667 42 H 11.924702 12.925033 12.763835 11.565430 10.443072 43 H 11.040858 12.202410 12.314924 11.278514 10.015403 44 H 7.087982 8.241554 8.554230 7.783842 6.553740 45 H 5.412759 6.510036 6.809625 6.096697 4.911696 46 H 6.457088 7.444751 7.323553 6.168247 4.937859 47 H 6.777255 7.933171 8.086382 7.122222 5.810010 48 H 7.837546 8.941589 8.944077 7.835784 6.553169 26 27 28 29 30 26 C 0.000000 27 C 1.392359 0.000000 28 C 2.402657 1.383929 0.000000 29 C 2.821898 2.426703 1.383194 0.000000 30 C 2.441323 2.784563 2.378527 1.389068 0.000000 31 C 1.392596 2.374967 2.714630 2.388990 1.381992 32 H 5.654908 5.648749 6.482332 7.249518 7.255288 33 H 3.143280 3.631428 4.037764 4.053949 3.611969 34 H 3.201345 3.615493 4.998456 5.879941 5.637468 35 H 2.759242 4.034325 4.986146 5.041479 4.089563 36 H 7.308750 8.323777 9.604953 10.027358 9.208681 37 H 8.336276 9.152580 10.518022 11.154771 10.503511 38 H 10.057016 10.647160 12.030753 12.850697 12.375570 39 H 8.167627 8.218563 9.506595 10.631923 10.600641 40 H 5.917734 6.159555 7.499983 8.501811 8.334798 41 H 2.144802 1.081300 2.144829 3.400461 3.865755 42 H 3.904720 3.400371 2.142801 1.083111 2.163836 43 H 3.406630 3.867336 3.376884 2.164240 1.083404 44 H 2.729010 3.973216 4.903659 4.957349 4.025082 45 H 3.460333 4.489918 5.708666 6.125885 5.418222 46 H 3.318971 3.649982 4.732229 5.439058 5.222737 47 H 4.010500 4.726830 5.639188 5.964044 5.413209 48 H 2.673806 3.195769 3.931848 4.243894 3.859836 31 32 33 34 35 31 C 0.000000 32 H 6.506827 0.000000 33 H 3.122640 4.159055 0.000000 34 H 4.436596 4.954525 4.925405 0.000000 35 H 2.823188 7.125564 4.807099 3.501294 0.000000 36 H 7.853757 8.734462 8.586797 5.257568 5.208453 37 H 9.127557 8.317588 9.263644 5.652371 6.806345 38 H 11.028109 9.046125 10.877231 7.034712 8.933717 39 H 9.452550 7.326203 9.465777 5.025113 8.083153 40 H 7.139545 6.425830 7.563447 2.775846 5.630966 41 H 3.363079 5.298712 4.177032 3.177327 4.518651 42 H 3.383885 8.034085 4.818369 6.932229 6.048246 43 H 2.131903 8.044397 4.130704 6.555776 4.557436 44 H 2.788450 5.156128 2.700315 3.637950 2.574936 45 H 4.093930 4.587283 3.794607 2.552588 3.023077 46 H 4.244590 7.389671 6.232115 2.673576 3.059602 47 H 4.434794 8.579697 6.846439 3.908233 2.518662 48 H 3.076623 7.891384 5.746396 3.772775 2.474210 36 37 38 39 40 36 H 0.000000 37 H 2.317872 0.000000 38 H 4.709967 2.457971 0.000000 39 H 6.280621 4.949947 4.294688 0.000000 40 H 4.741624 4.290331 4.949978 2.472290 0.000000 41 H 8.230285 8.828530 10.119699 7.381885 5.480757 42 H 11.088767 12.237152 13.922247 11.609359 9.521002 43 H 9.711606 11.139740 13.116080 11.557298 9.248530 44 H 6.064286 7.096565 9.046406 8.298826 6.114573 45 H 4.855016 5.511234 7.326217 6.668589 4.602820 46 H 5.806300 6.889262 8.470017 6.394130 4.056562 47 H 5.353701 6.961226 8.863212 7.540494 5.150599 48 H 6.693125 8.111893 9.929878 8.103327 5.716740 41 42 43 44 45 41 H 0.000000 42 H 4.282216 0.000000 43 H 4.948620 2.526596 0.000000 44 H 4.462980 5.956038 4.499758 0.000000 45 H 4.572741 7.183461 6.062014 1.771442 0.000000 46 H 3.490855 6.393912 6.056649 4.763660 4.403094 47 H 4.895049 6.878454 5.992314 4.922555 4.823590 48 H 3.557338 5.139939 4.555594 4.423545 4.740615 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771518 1.768851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306826 0.0724195 0.0654125 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4841843303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000337 0.000296 -0.000297 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2448 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1950. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2207 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886513 A.U. after 7 cycles NFock= 7 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 -0.000009481 0.000015846 0.000004567 2 9 0.000007341 -0.000008656 -0.000004544 3 9 0.000015748 -0.000004332 -0.000006996 4 8 0.000013268 -0.000009050 -0.000007042 5 7 0.000007381 0.000036252 -0.000015878 6 7 0.000004875 -0.000008491 0.000015229 7 7 0.000009410 0.000021056 -0.000015623 8 7 -0.000003292 -0.000000670 0.000008887 9 7 0.000029445 0.000018029 0.000008687 10 6 -0.000024968 -0.000021813 0.000006738 11 6 0.000010710 -0.000007776 0.000000129 12 6 -0.000011658 -0.000026637 0.000006947 13 6 0.000004100 0.000029742 -0.000017625 14 6 -0.000039507 -0.000020481 -0.000013669 15 6 0.000019913 0.000004765 0.000000378 16 6 0.000012478 -0.000000603 -0.000005809 17 6 -0.000000304 -0.000005316 -0.000019833 18 6 0.000006302 0.000002775 0.000003641 19 6 -0.000048751 -0.000040652 -0.000006834 20 6 0.000000581 -0.000000460 0.000003770 21 6 -0.000007440 0.000001697 -0.000012086 22 6 0.000018159 -0.000008000 0.000015746 23 6 0.000006920 0.000024830 -0.000004168 24 6 0.000016069 -0.000006386 0.000006190 25 6 -0.000008624 0.000002591 -0.000001064 26 6 -0.000014027 0.000001747 0.000012914 27 6 -0.000001907 0.000008153 -0.000006023 28 6 -0.000005416 0.000002107 0.000020399 29 6 -0.000010932 -0.000000906 0.000002094 30 6 0.000002873 0.000002880 -0.000011109 31 6 0.000000228 -0.000000329 0.000024513 32 1 -0.000001490 0.000001054 -0.000001265 33 1 -0.000005627 0.000000281 0.000006576 34 1 0.000009218 -0.000003328 0.000011989 35 1 -0.000002111 -0.000006247 0.000003678 36 1 0.000001210 -0.000001427 -0.000003093 37 1 0.000001716 -0.000004169 -0.000002084 38 1 0.000000408 0.000000257 -0.000004931 39 1 -0.000004722 0.000002648 0.000001693 40 1 -0.000003710 0.000000661 0.000001136 41 1 0.000005081 -0.000004298 -0.000003014 42 1 0.000000105 0.000001835 -0.000001391 43 1 0.000003646 0.000000040 -0.000000915 44 1 0.000006517 0.000001390 0.000000372 45 1 0.000002436 0.000006505 -0.000002349 46 1 -0.000006483 -0.000004036 -0.000004310 47 1 -0.000004452 0.000001527 -0.000000567 48 1 -0.000001236 0.000005396 0.000005949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048751 RMS 0.000011946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053715 RMS 0.000007037 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= -1.02D-07 DEPred=-1.87D-07 R= 5.48D-01 Trust test= 5.48D-01 RLast= 4.14D-03 DXMaxT set to 1.32D-01 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00299 0.00316 0.00776 0.00977 Eigenvalues --- 0.01091 0.01114 0.01291 0.01578 0.01620 Eigenvalues --- 0.01807 0.01817 0.01969 0.02113 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 --- 0.02326 0.02389 0.02484 0.02533 0.02570 Eigenvalues --- 0.03147 0.04399 0.04559 0.04808 0.05144 Eigenvalues --- 0.05436 0.05561 0.05620 0.05852 0.06122 Eigenvalues --- 0.07007 0.07974 0.08166 0.09630 0.12767 Eigenvalues --- 0.15593 0.15914 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16022 0.16098 0.16328 0.17362 Eigenvalues --- 0.18787 0.19178 0.20836 0.22036 0.22112 Eigenvalues --- 0.22358 0.22935 0.23234 0.23557 0.23687 Eigenvalues --- 0.23839 0.24310 0.24673 0.24812 0.24993 Eigenvalues --- 0.24998 0.25013 0.25160 0.25405 0.25852 Eigenvalues --- 0.26189 0.27843 0.28975 0.29536 0.30365 Eigenvalues --- 0.30706 0.32760 0.33161 0.34571 0.34660 Eigenvalues --- 0.34700 0.34743 0.34947 0.35044 0.35399 Eigenvalues --- 0.35476 0.35533 0.35574 0.35595 0.35615 Eigenvalues --- 0.35657 0.35837 0.35929 0.36088 0.36246 Eigenvalues --- 0.38758 0.39389 0.40339 0.42189 0.42787 Eigenvalues --- 0.43392 0.43524 0.44891 0.46084 0.46614 Eigenvalues --- 0.46980 0.47080 0.47216 0.47364 0.47657 Eigenvalues --- 0.48229 0.48571 0.49061 0.50665 0.52191 Eigenvalues --- 0.52467 0.53161 0.54101 0.56049 0.60014 Eigenvalues --- 0.64253 0.65153 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.23198891D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86649 0.28559 -0.05617 -0.08410 -0.01889 RFO-DIIS coefs: -0.01087 0.00715 0.00459 0.00411 0.00211 Iteration 1 RMS(Cart)= 0.00033524 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28124 0.00000 0.00000 0.00001 0.00001 3.28124 R2 3.24894 -0.00000 -0.00000 -0.00001 -0.00001 3.24893 R3 2.56667 -0.00001 0.00001 -0.00002 -0.00001 2.56666 R4 2.53960 0.00002 -0.00002 0.00003 0.00001 2.53961 R5 2.65487 0.00003 -0.00004 0.00008 0.00004 2.65491 R6 1.84351 0.00001 -0.00002 0.00002 0.00000 1.84351 R7 2.55511 -0.00000 0.00001 -0.00002 -0.00001 2.55510 R8 2.54198 -0.00000 0.00000 0.00001 0.00001 2.54199 R9 2.73428 0.00001 -0.00001 0.00003 0.00003 2.73431 R10 2.48935 -0.00001 0.00001 -0.00002 -0.00001 2.48933 R11 2.56703 0.00002 -0.00000 0.00003 0.00003 2.56706 R12 2.48957 -0.00000 0.00001 -0.00002 -0.00001 2.48956 R13 2.45608 0.00001 0.00000 0.00001 0.00001 2.45609 R14 2.61060 -0.00000 0.00001 -0.00001 -0.00000 2.61060 R15 2.18637 0.00002 -0.00000 0.00001 0.00001 2.18639 R16 2.04240 -0.00000 0.00001 -0.00001 -0.00000 2.04240 R17 2.04177 -0.00000 0.00000 -0.00001 -0.00001 2.04176 R18 2.93291 -0.00000 0.00002 -0.00002 0.00000 2.93291 R19 2.05994 -0.00000 -0.00001 -0.00001 -0.00001 2.05992 R20 2.05884 -0.00000 -0.00000 -0.00001 -0.00001 2.05883 R21 2.95460 0.00003 0.00001 0.00007 0.00008 2.95469 R22 2.88277 -0.00003 0.00003 -0.00006 -0.00003 2.88274 R23 2.90092 -0.00001 0.00000 -0.00002 -0.00002 2.90090 R24 2.84730 -0.00000 0.00002 -0.00004 -0.00002 2.84728 R25 2.06375 -0.00000 -0.00000 -0.00001 -0.00001 2.06374 R26 2.06185 -0.00000 -0.00000 -0.00001 -0.00001 2.06184 R27 2.06368 0.00000 -0.00001 0.00001 -0.00000 2.06368 R28 2.06219 -0.00000 0.00001 -0.00002 -0.00001 2.06218 R29 2.57676 0.00000 -0.00000 0.00001 0.00000 2.57677 R30 2.03934 -0.00000 0.00000 -0.00001 -0.00000 2.03933 R31 2.78495 0.00001 -0.00001 0.00003 0.00002 2.78497 R32 2.71097 -0.00000 -0.00001 -0.00001 -0.00002 2.71095 R33 2.64307 -0.00000 0.00001 -0.00000 0.00001 2.64308 R34 2.64145 -0.00000 0.00001 -0.00000 0.00001 2.64146 R35 2.61453 0.00001 -0.00002 0.00003 0.00001 2.61455 R36 2.04863 -0.00000 0.00000 -0.00001 -0.00001 2.04862 R37 2.64155 -0.00001 0.00002 -0.00002 0.00000 2.64155 R38 2.04795 -0.00000 0.00000 -0.00001 -0.00001 2.04794 R39 2.63991 -0.00000 0.00001 -0.00000 0.00001 2.63992 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 2.04626 -0.00000 0.00000 -0.00001 -0.00001 2.04626 R43 2.63118 0.00000 0.00000 0.00001 0.00001 2.63118 R44 2.63162 -0.00001 0.00001 -0.00003 -0.00003 2.63160 R45 2.61525 -0.00001 0.00001 -0.00002 -0.00001 2.61524 R46 2.04336 0.00000 -0.00000 0.00001 0.00001 2.04337 R47 2.61386 0.00001 0.00000 0.00001 0.00002 2.61387 R48 2.62496 -0.00000 -0.00000 -0.00001 -0.00001 2.62495 R49 2.04678 0.00000 0.00000 0.00001 0.00001 2.04679 R50 2.61159 0.00001 -0.00001 0.00002 0.00001 2.61160 R51 2.04734 -0.00000 0.00000 -0.00001 -0.00001 2.04733 A1 1.56161 -0.00001 0.00003 -0.00005 -0.00003 1.56158 A2 1.86843 0.00002 -0.00005 0.00015 0.00010 1.86852 A3 1.90966 0.00001 -0.00004 0.00007 0.00003 1.90969 A4 2.10839 -0.00002 0.00004 -0.00011 -0.00007 2.10833 A5 2.26467 0.00001 0.00000 0.00004 0.00004 2.26471 A6 1.79009 -0.00001 0.00008 -0.00012 -0.00004 1.79005 A7 1.78765 -0.00002 0.00006 -0.00010 -0.00004 1.78761 A8 1.96153 0.00000 -0.00000 -0.00001 -0.00002 1.96151 A9 2.00796 0.00002 -0.00009 0.00014 0.00005 2.00801 A10 2.12413 -0.00001 0.00004 -0.00007 -0.00002 2.12410 A11 2.15107 -0.00001 0.00005 -0.00007 -0.00003 2.15105 A12 1.92941 0.00000 -0.00001 0.00001 0.00000 1.92941 A13 2.14567 -0.00001 -0.00001 -0.00003 -0.00004 2.14564 A14 2.20808 0.00000 0.00002 0.00001 0.00004 2.20811 A15 1.96770 -0.00000 -0.00002 -0.00000 -0.00002 1.96768 A16 1.90169 -0.00000 0.00002 -0.00004 -0.00002 1.90166 A17 1.85365 -0.00000 0.00003 -0.00001 0.00002 1.85368 A18 1.92470 0.00000 -0.00001 0.00001 0.00000 1.92470 A19 1.91603 0.00001 0.00001 0.00003 0.00004 1.91607 A20 1.89772 -0.00000 -0.00002 0.00001 -0.00002 1.89770 A21 1.91779 -0.00000 0.00001 -0.00000 0.00001 1.91781 A22 1.92454 0.00001 -0.00003 0.00006 0.00003 1.92457 A23 1.86745 -0.00000 -0.00001 0.00005 0.00003 1.86748 A24 1.91329 0.00000 0.00002 -0.00001 0.00001 1.91331 A25 1.91299 -0.00000 0.00000 -0.00008 -0.00007 1.91292 A26 1.92734 -0.00000 -0.00001 -0.00001 -0.00002 1.92732 A27 1.94606 -0.00000 -0.00003 0.00002 -0.00001 1.94604 A28 1.93353 -0.00000 0.00002 -0.00010 -0.00008 1.93345 A29 1.88249 0.00000 -0.00001 0.00007 0.00006 1.88255 A30 1.90839 0.00001 0.00002 0.00006 0.00009 1.90847 A31 1.90264 -0.00000 -0.00001 -0.00001 -0.00002 1.90261 A32 1.88952 -0.00000 0.00001 -0.00004 -0.00004 1.88948 A33 1.92158 0.00001 -0.00003 0.00011 0.00009 1.92167 A34 1.92800 -0.00000 0.00000 -0.00004 -0.00004 1.92796 A35 1.93318 -0.00001 0.00002 -0.00008 -0.00006 1.93312 A36 1.89699 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89428 0.00000 -0.00000 0.00003 0.00002 1.89431 A38 1.88887 0.00000 0.00000 -0.00002 -0.00002 1.88886 A39 1.98296 0.00000 -0.00002 0.00005 0.00002 1.98299 A40 2.13832 -0.00002 0.00003 -0.00006 -0.00003 2.13829 A41 2.16155 0.00001 -0.00001 0.00001 0.00000 2.16156 A42 1.92833 0.00001 -0.00003 0.00006 0.00003 1.92836 A43 2.11097 -0.00001 0.00002 -0.00003 -0.00002 2.11096 A44 2.24364 -0.00001 0.00002 -0.00003 -0.00002 2.24362 A45 1.99028 -0.00001 0.00002 -0.00004 -0.00001 1.99026 A46 2.08594 0.00001 -0.00002 0.00003 0.00001 2.08595 A47 2.20688 0.00000 -0.00001 0.00001 -0.00000 2.20688 A48 2.11337 0.00001 -0.00000 0.00001 0.00001 2.11338 A49 2.09375 -0.00000 -0.00001 0.00001 -0.00000 2.09374 A50 2.07606 -0.00001 0.00001 -0.00002 -0.00001 2.07606 A51 2.10796 0.00000 -0.00001 0.00001 0.00000 2.10796 A52 2.09710 -0.00000 0.00001 -0.00001 0.00000 2.09710 A53 2.07798 -0.00000 -0.00000 -0.00000 -0.00001 2.07797 A54 2.09047 -0.00000 -0.00000 -0.00001 -0.00001 2.09046 A55 2.10072 0.00000 -0.00000 -0.00000 -0.00001 2.10071 A56 2.09196 0.00000 0.00001 0.00001 0.00002 2.09198 A57 2.09356 -0.00000 -0.00001 -0.00001 -0.00002 2.09355 A58 2.09612 0.00000 -0.00000 -0.00001 -0.00001 2.09611 A59 2.09350 0.00000 0.00001 0.00001 0.00002 2.09352 A60 2.09134 -0.00000 -0.00000 -0.00002 -0.00002 2.09132 A61 2.09190 0.00000 0.00001 0.00001 0.00002 2.09192 A62 2.09994 0.00000 -0.00000 0.00000 0.00000 2.09994 A63 2.10699 0.00000 -0.00001 0.00002 0.00001 2.10700 A64 2.08262 -0.00001 0.00001 -0.00003 -0.00002 2.08261 A65 2.09355 0.00000 -0.00000 0.00001 0.00001 2.09356 A66 2.10484 0.00000 0.00001 0.00002 0.00003 2.10487 A67 2.13562 -0.00001 0.00000 -0.00003 -0.00003 2.13559 A68 2.04259 0.00000 -0.00001 0.00001 0.00000 2.04259 A69 2.09197 0.00000 0.00001 -0.00000 0.00001 2.09198 A70 2.08932 0.00000 -0.00002 0.00003 0.00002 2.08934 A71 2.10189 -0.00001 0.00001 -0.00003 -0.00002 2.10186 A72 2.06984 -0.00000 0.00001 -0.00001 -0.00000 2.06983 A73 2.07428 0.00000 0.00000 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0.00004 -1.02832 D44 1.03672 -0.00000 0.00006 -0.00007 -0.00001 1.03671 D45 1.01570 -0.00000 0.00001 0.00008 0.00008 1.01578 D46 -3.13778 0.00001 0.00003 0.00010 0.00013 -3.13765 D47 -1.07270 0.00000 0.00004 0.00004 0.00008 -1.07262 D48 -0.01538 -0.00000 -0.00016 -0.00003 -0.00019 -0.01557 D49 -3.13893 0.00000 -0.00026 0.00009 -0.00016 -3.13909 D50 2.06336 -0.00000 -0.00015 -0.00005 -0.00019 2.06316 D51 -1.06019 -0.00000 -0.00024 0.00008 -0.00017 -1.06036 D52 -2.11023 -0.00000 -0.00012 -0.00012 -0.00023 -2.11046 D53 1.04941 -0.00000 -0.00022 0.00001 -0.00021 1.04920 D54 0.99883 0.00000 0.00002 0.00021 0.00023 0.99906 D55 3.09413 0.00000 0.00001 0.00025 0.00026 3.09439 D56 -1.09640 -0.00000 0.00003 0.00015 0.00018 -1.09622 D57 -1.14532 0.00000 0.00000 0.00027 0.00027 -1.14505 D58 0.94998 0.00000 -0.00001 0.00032 0.00031 0.95028 D59 3.04263 -0.00000 0.00001 0.00021 0.00022 3.04285 D60 3.07527 0.00000 -0.00001 0.00029 0.00028 3.07555 D61 -1.11262 0.00000 -0.00002 0.00034 0.00032 -1.11231 D62 0.98003 -0.00000 -0.00001 0.00024 0.00023 0.98026 D63 2.38050 -0.00000 -0.00032 0.00003 -0.00029 2.38021 D64 -0.79118 -0.00000 -0.00017 -0.00012 -0.00029 -0.79147 D65 -1.75109 -0.00000 -0.00033 0.00004 -0.00029 -1.75138 D66 1.36042 -0.00000 -0.00018 -0.00012 -0.00030 1.36013 D67 0.31969 -0.00000 -0.00032 0.00003 -0.00029 0.31940 D68 -2.85198 -0.00000 -0.00017 -0.00012 -0.00030 -2.85228 D69 -0.01212 -0.00001 -0.00015 0.00024 0.00009 -0.01204 D70 -3.13908 -0.00001 -0.00007 0.00009 0.00002 -3.13906 D71 3.10547 -0.00000 -0.00006 0.00009 0.00003 3.10550 D72 -0.02148 0.00000 0.00003 -0.00006 -0.00004 -0.02152 D73 2.84601 0.00000 0.00010 0.00000 0.00010 2.84612 D74 -0.29863 0.00000 0.00009 0.00004 0.00013 -0.29850 D75 -0.31094 0.00000 0.00001 0.00016 0.00017 -0.31077 D76 2.82760 0.00000 -0.00000 0.00020 0.00019 2.82780 D77 3.12705 0.00000 -0.00002 0.00006 0.00004 3.12709 D78 -0.03336 0.00000 -0.00001 0.00007 0.00006 -0.03330 D79 -0.01152 0.00000 -0.00000 0.00002 0.00002 -0.01150 D80 3.11126 0.00000 0.00000 0.00003 0.00004 3.11129 D81 -3.13019 -0.00000 0.00001 -0.00005 -0.00004 -3.13023 D82 0.00468 -0.00000 0.00001 -0.00005 -0.00004 0.00464 D83 0.00842 -0.00000 0.00000 -0.00002 -0.00002 0.00840 D84 -3.13990 -0.00000 -0.00001 -0.00001 -0.00002 -3.13992 D85 0.00654 -0.00000 -0.00000 -0.00002 -0.00002 0.00652 D86 3.13888 -0.00000 0.00001 -0.00001 0.00000 3.13888 D87 -3.11645 -0.00000 -0.00001 -0.00002 -0.00003 -3.11648 D88 0.01589 -0.00000 0.00000 -0.00002 -0.00001 0.01588 D89 3.14027 0.00000 0.00002 0.00000 0.00003 3.14029 D90 0.00167 0.00000 0.00001 0.00000 0.00001 0.00168 D91 0.00788 0.00000 0.00001 -0.00000 0.00001 0.00789 D92 -3.13072 0.00000 -0.00000 -0.00000 -0.00001 -3.13072 D93 3.13987 -0.00000 -0.00003 0.00000 -0.00002 3.13984 D94 0.00095 -0.00000 -0.00001 0.00000 -0.00001 0.00094 D95 -0.00472 -0.00000 -0.00001 0.00000 -0.00001 -0.00473 D96 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13955 D97 -0.00039 0.00000 0.00001 0.00001 0.00001 -0.00038 D98 -3.13522 0.00000 0.00001 -0.00000 0.00001 -3.13521 D99 3.13851 0.00000 -0.00001 0.00001 -0.00000 3.13851 D100 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D101 -3.12512 0.00000 -0.00004 0.00005 0.00001 -3.12510 D102 0.01308 0.00000 -0.00005 0.00011 0.00006 0.01313 D103 -0.00063 -0.00000 0.00005 -0.00006 -0.00001 -0.00065 D104 3.13756 0.00000 0.00004 -0.00001 0.00003 3.13759 D105 -0.01386 -0.00000 0.00002 -0.00008 -0.00006 -0.01392 D106 3.12435 0.00000 0.00003 -0.00001 0.00001 3.12436 D107 -3.13801 -0.00000 -0.00007 0.00004 -0.00004 -3.13805 D108 0.00019 0.00000 -0.00007 0.00010 0.00004 0.00023 D109 -3.14108 -0.00000 -0.00002 0.00002 0.00000 -3.14108 D110 0.00070 -0.00000 0.00000 -0.00004 -0.00004 0.00066 D111 0.00394 -0.00000 -0.00001 -0.00004 -0.00004 0.00390 D112 -3.13747 -0.00000 0.00002 -0.00010 -0.00008 -3.13755 D113 3.14151 0.00000 -0.00002 0.00004 0.00002 3.14153 D114 -0.00076 -0.00000 0.00002 -0.00003 -0.00002 -0.00078 D115 -0.00027 0.00000 -0.00004 0.00011 0.00006 -0.00021 D116 3.14064 0.00000 -0.00001 0.00003 0.00002 3.14067 D117 -0.00018 -0.00000 0.00003 -0.00007 -0.00003 -0.00022 D118 -3.14098 -0.00000 0.00004 -0.00007 -0.00003 -3.14102 D119 -3.14109 0.00000 -0.00001 0.00001 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00001 0.00130 D121 3.13847 0.00000 0.00003 0.00003 0.00006 3.13853 D122 0.00022 -0.00000 0.00002 -0.00004 -0.00001 0.00021 D123 -0.00389 0.00000 0.00002 0.00004 0.00006 -0.00384 D124 3.14104 -0.00000 0.00001 -0.00003 -0.00002 3.14102 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001559 0.000006 NO RMS Displacement 0.000335 0.000004 NO Predicted change in Energy=-6.091924D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973911 7.928249 6.666787 2 9 0 -2.010646 10.807554 2.820813 3 9 0 2.349136 9.406311 -0.071891 4 8 0 1.087423 8.425798 4.448517 5 7 0 1.127470 11.186898 5.096689 6 7 0 2.119163 10.908072 5.972460 7 7 0 2.734859 12.582594 4.589391 8 7 0 -0.487377 7.382462 6.488873 9 7 0 3.761534 4.252597 11.999522 10 6 0 3.055644 11.768171 5.628209 11 6 0 1.517112 12.184371 4.282634 12 6 0 -0.104776 10.428551 5.106800 13 6 0 -0.056252 9.192539 4.169399 14 6 0 -1.346749 8.332263 4.367484 15 6 0 -1.354264 7.107802 3.441663 16 6 0 -1.471202 7.876938 5.798351 17 6 0 -2.190512 7.235827 8.031591 18 6 0 -0.870981 7.018640 7.765171 19 6 0 2.981775 4.723374 11.286106 20 6 0 0.123598 6.437297 8.684284 21 6 0 -0.112222 6.380841 10.061763 22 6 0 0.818584 5.818214 10.916914 23 6 0 2.013295 5.306141 10.402684 24 6 0 2.263941 5.365872 9.029668 25 6 0 1.324357 5.927673 8.181977 26 6 0 0.058872 9.653760 2.719880 27 6 0 1.169010 9.310331 1.952857 28 6 0 1.266992 9.753404 0.645443 29 6 0 0.295631 10.538225 0.050663 30 6 0 -0.817033 10.888703 0.804744 31 6 0 -0.911928 10.444126 2.109836 32 1 0 4.002153 11.815446 6.147818 33 1 0 0.888176 12.583564 3.500034 34 1 0 0.945281 8.005736 5.317443 35 1 0 -2.207990 8.961279 4.132438 36 1 0 -2.740419 7.011828 8.932718 37 1 0 -1.024328 6.795645 10.475570 38 1 0 0.630035 5.780268 11.983436 39 1 0 3.191560 4.970115 8.632798 40 1 0 1.513902 5.969687 7.116691 41 1 0 1.951016 8.701042 2.384658 42 1 0 0.412540 10.864117 -0.975624 43 1 0 -1.611897 11.500662 0.395530 44 1 0 -0.927213 11.085492 4.823493 45 1 0 -0.254235 10.104912 6.136313 46 1 0 -0.464472 6.500753 3.615480 47 1 0 -2.238305 6.494152 3.627368 48 1 0 -1.365707 7.414711 2.394513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899979 0.000000 3 F 8.713741 5.416541 0.000000 4 O 4.654321 4.233227 4.794519 0.000000 5 N 5.468576 3.895033 5.601533 2.836442 0.000000 6 N 5.941451 5.195989 6.232363 3.090077 1.352100 7 N 7.653010 5.366419 5.653769 4.473572 2.188383 8 N 2.551937 5.244642 7.428687 2.780575 4.361151 9 N 9.344233 12.670210 13.201312 9.032395 10.132716 10 C 7.223515 5.871248 6.210368 4.054260 2.082846 11 C 6.630840 4.059263 5.231803 3.786690 1.345161 12 C 4.113028 3.000287 5.821125 2.421919 1.446935 13 C 4.043279 2.871692 4.880587 1.404916 2.497705 14 C 2.845641 2.993329 5.875475 2.437316 3.847394 15 C 3.701056 3.808472 5.598516 2.951729 5.053428 16 C 1.736360 4.212510 7.168941 2.944463 4.266294 17 C 1.719259 6.319952 9.538649 4.999931 5.935791 18 C 2.540895 6.332565 8.802821 4.100687 5.337507 19 C 8.190208 11.558663 12.301798 8.003071 9.139172 20 C 3.985949 7.618034 9.509925 4.777533 6.036333 21 C 4.702084 8.696618 10.858301 6.093401 7.020469 22 C 6.074442 9.921941 11.660655 6.979394 7.924216 23 C 6.760518 10.195216 11.253484 6.785397 7.970042 24 C 6.291588 9.296982 9.958452 5.633320 7.116476 25 C 4.977269 7.979822 9.015400 4.498388 6.100591 26 C 5.268134 2.371568 3.619465 2.356691 3.023513 27 C 6.426125 3.620116 2.345530 2.649033 3.661545 28 C 7.587690 4.072638 1.343904 4.032140 4.678457 29 C 7.827834 3.614580 2.348006 4.942712 5.155106 30 C 6.912305 2.344319 3.604247 4.792695 4.721314 31 C 5.598858 1.358215 4.058514 3.679739 3.692173 32 H 8.002817 6.945398 6.871766 4.782571 3.124699 33 H 6.827590 3.466802 4.998798 4.269231 2.134770 34 H 4.145696 4.777117 5.742590 0.975546 3.194013 35 H 2.841956 2.273332 6.216255 3.353563 4.124131 36 H 2.455359 7.231562 10.616972 6.062982 6.863446 37 H 4.426115 8.698480 11.377380 6.591075 7.269505 38 H 6.772666 10.779632 12.705684 7.998941 8.769629 39 H 7.115390 9.742577 9.806177 5.820425 7.443986 40 H 4.917199 7.367630 8.011474 3.651510 5.607944 41 H 6.571814 4.508036 2.586608 2.254121 3.769989 42 H 8.859673 4.504216 2.586955 5.985162 6.122768 43 H 7.344786 2.553703 4.504949 5.759150 5.450089 44 H 4.189855 2.293862 6.125267 3.357579 2.075245 45 H 3.523620 3.817227 6.768115 2.732787 2.039760 46 H 4.200655 4.644425 5.473149 2.609238 5.166063 47 H 3.440323 4.394064 6.573416 3.932684 5.958961 48 H 4.593732 3.479808 4.883613 3.355454 5.267550 6 7 8 9 10 6 N 0.000000 7 N 2.257429 0.000000 8 N 4.414823 6.405639 0.000000 9 N 9.127881 11.196113 7.629978 0.000000 10 C 1.317298 1.358430 5.703349 9.878044 0.000000 11 C 2.201571 1.317418 5.651884 11.291627 2.085875 12 C 2.434175 3.601547 3.366774 10.029973 3.471988 13 C 3.305528 4.411255 2.973585 10.014457 4.294870 14 C 4.606874 5.896956 2.478090 10.049190 5.725029 15 C 5.736870 6.929037 3.180003 10.371139 6.778445 16 C 4.702001 6.426176 1.299707 8.886613 5.971849 17 C 6.024841 8.043379 2.302639 7.750547 7.337611 18 C 5.223261 7.351547 1.381468 6.858638 6.522502 19 C 8.199355 10.328325 6.489931 1.156987 9.035841 20 C 5.596795 7.832721 2.467075 5.385006 6.808429 21 C 6.495946 8.747256 3.729549 4.826004 7.662578 22 C 7.214277 9.458673 4.874419 3.504875 8.269028 23 C 7.142810 9.341403 5.087474 2.591560 8.101848 24 C 6.331150 8.486395 4.253473 3.507449 7.292883 25 C 5.506184 7.693125 2.874960 4.829013 6.605339 26 C 4.049367 4.385664 4.434241 11.357553 4.680785 27 C 4.428631 4.484518 5.199591 11.542848 4.807139 28 C 5.516934 5.070866 6.545598 12.860666 5.664497 29 C 6.207233 5.543405 7.212662 13.939040 6.343459 30 C 5.943644 5.459740 6.686682 13.795805 6.247952 31 C 4.931796 4.901050 5.360037 12.569096 5.465681 32 H 2.097553 2.150173 6.318508 9.565407 1.080790 33 H 3.230401 2.144047 6.154410 12.243467 3.145141 34 H 3.198531 4.967926 1.952749 8.165018 4.325058 35 H 5.089198 6.144468 3.317522 10.940654 6.149944 36 H 6.896332 8.937371 3.344540 7.700262 8.193713 37 H 6.860875 9.070137 4.065271 5.629742 8.054135 38 H 8.040132 10.265176 5.831455 3.484296 9.062421 39 H 6.594450 8.631776 4.893916 3.489203 7.433680 40 H 5.105219 7.183908 2.528875 5.642897 6.181826 41 H 4.215635 4.532296 4.952675 10.747662 4.598707 42 H 7.154744 6.270225 8.285559 14.942636 7.170350 43 H 6.736031 6.136231 7.439956 14.699008 7.017010 44 H 3.260677 3.963193 4.084039 10.962125 4.120288 45 H 2.510963 4.179302 2.755066 9.206151 3.738970 46 H 5.626276 6.940678 3.005715 9.654299 6.647404 47 H 6.630963 7.920037 3.470310 10.541138 7.735925 48 H 6.095047 6.952636 4.187635 11.337714 6.996981 11 12 13 14 15 11 C 0.000000 12 C 2.528374 0.000000 13 C 3.382212 1.552031 0.000000 14 C 4.800795 2.546274 1.563552 0.000000 15 C 5.892672 3.919346 2.561360 1.535091 0.000000 16 C 5.457233 2.975919 2.527128 1.506715 2.481779 17 C 7.231130 4.806057 4.827040 3.916603 4.667241 18 C 6.672018 4.391070 4.280093 3.673722 4.351348 19 C 10.337327 8.958775 8.935914 8.923425 9.274805 20 C 7.371925 5.364761 5.292248 4.938378 5.488053 21 C 8.350690 6.398099 6.529069 6.144666 6.774723 22 C 9.221148 7.474304 7.594759 7.341944 7.890734 23 C 9.220155 7.666270 7.631576 7.541283 7.939915 24 C 8.341703 6.828647 6.606731 6.600948 6.881244 25 C 7.374843 5.635338 5.354084 5.240917 5.571202 26 C 3.312500 2.514850 1.525478 2.537071 2.999971 27 C 3.716065 3.580546 2.535390 3.621614 3.665323 28 C 4.381931 4.716066 3.805761 4.764964 4.657150 29 C 4.702275 5.073153 4.347262 5.118460 5.097925 30 C 4.384371 4.384831 3.844043 4.416912 4.640816 31 C 3.694555 3.103793 2.557430 3.121860 3.619459 32 H 3.128969 4.458033 5.221535 6.626681 7.627344 33 H 1.080452 2.865612 3.583161 4.880668 5.917424 34 H 4.342674 2.648966 1.931211 2.502487 3.100442 35 H 4.928211 2.743315 2.164445 1.092082 2.154389 36 H 8.155063 5.766997 5.886379 4.952496 5.664125 37 H 8.593588 6.547310 6.815429 6.306652 7.048556 38 H 10.054939 8.332743 8.554167 8.271824 8.869142 39 H 8.589132 7.286495 6.949753 7.077654 7.223718 40 H 6.830387 5.151820 4.640979 4.617708 4.798699 41 H 3.990510 3.823693 2.730567 3.865599 3.818448 42 H 5.532850 6.119903 5.430028 6.168808 6.061677 43 H 5.036639 5.061315 4.689302 5.087778 5.351871 44 H 2.734006 1.090063 2.183960 2.822096 4.232475 45 H 3.301204 1.089484 2.177239 2.732147 4.177783 46 H 6.056012 4.216754 2.778341 2.167568 1.091078 47 H 6.849169 4.713827 3.512328 2.172854 1.092053 48 H 5.884327 4.246137 2.832943 2.175977 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432239 0.000000 18 C 2.228300 1.363566 0.000000 19 C 7.738826 6.607332 5.701663 0.000000 20 C 3.597855 2.533527 1.473742 4.228023 0.000000 21 C 4.718243 3.028513 2.501368 3.717395 1.398659 22 C 5.973371 4.403337 3.772153 2.452421 2.418865 23 C 6.320649 5.197862 4.267104 1.434574 2.793451 24 C 5.540592 4.933056 3.762756 2.453488 2.418328 25 C 4.158901 3.753423 2.486653 3.719272 1.397802 26 C 3.869782 6.254630 5.767447 10.306905 6.776721 27 C 4.879874 7.248515 6.572397 10.556317 7.393195 28 C 6.129543 8.535087 7.920883 11.893923 8.770798 29 C 6.575718 8.987878 8.559328 12.933022 9.559636 30 C 5.868116 8.213237 7.964160 12.739748 9.098734 31 C 4.528618 6.855300 6.611992 11.493122 7.768549 32 H 6.752154 7.929098 7.026564 8.817066 7.099390 33 H 5.744671 7.655822 7.228720 11.260047 8.076981 34 H 2.467236 4.218122 3.203831 7.109581 3.804048 35 H 2.119886 4.263905 4.331072 9.801452 5.703165 36 H 3.490499 1.079168 2.204090 6.596890 2.931620 37 H 4.821335 2.743498 2.723877 4.582590 2.157511 38 H 6.860503 5.068651 4.645469 2.670950 3.401848 39 H 6.182642 5.870400 4.631789 2.673001 3.401127 40 H 3.779746 4.020303 2.684864 4.592599 2.146847 41 H 4.903471 7.154506 6.304289 9.804084 6.938969 42 H 7.639271 10.053372 9.635176 13.952050 10.629866 43 H 6.507046 8.765446 8.657314 13.624907 9.866765 44 H 3.397218 5.167953 5.019553 9.875328 6.133158 45 H 2.561073 3.946251 3.543816 8.121150 4.481776 46 H 2.769895 4.798081 4.201594 8.595009 5.103197 47 H 2.685836 4.466492 4.389314 9.436162 5.581596 48 H 3.436699 5.699908 5.407920 10.256916 6.537170 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 2.406041 1.397850 0.000000 24 C 2.782362 2.419787 1.396984 0.000000 25 C 2.408883 2.783464 2.406757 1.384565 0.000000 26 C 8.040182 9.081847 9.041407 7.941142 6.731989 27 C 8.716527 9.626630 9.388607 8.175505 7.090024 28 C 10.096708 11.008629 10.748901 9.515229 8.452151 29 C 10.847688 11.858643 11.725589 10.547512 9.403922 30 C 10.320368 11.429834 11.458456 10.375136 9.144448 31 C 8.965655 10.097443 10.184653 9.151988 7.891148 32 H 7.860151 8.297360 8.026861 7.274849 6.780432 33 H 9.084650 10.039169 10.093233 9.195904 8.149339 34 H 5.125151 6.012935 5.855608 4.742189 3.559157 35 H 6.797632 8.066482 8.396146 7.543738 6.170819 36 H 2.929216 4.245969 5.260035 5.268984 4.273337 37 H 1.084083 2.132248 3.383946 3.866213 3.395625 38 H 2.145801 1.083725 2.153365 3.400900 3.867157 39 H 3.866144 3.401099 2.152607 1.083792 2.146300 40 H 3.389215 3.866278 3.389312 2.141642 1.082833 41 H 8.281197 9.077031 8.707351 7.441601 6.457025 42 H 11.924725 12.925110 12.763989 11.565649 10.443253 43 H 11.040727 12.202335 12.314920 11.278568 10.015416 44 H 7.087837 8.241469 8.554231 7.783921 6.553784 45 H 5.412766 6.510060 6.809686 6.096820 4.911825 46 H 6.457013 7.444665 7.323425 6.168113 4.937734 47 H 6.777500 7.933407 8.086556 7.122365 5.810156 48 H 7.837528 8.941547 8.943966 7.835647 6.553050 26 27 28 29 30 26 C 0.000000 27 C 1.392363 0.000000 28 C 2.402659 1.383924 0.000000 29 C 2.821889 2.426697 1.383202 0.000000 30 C 2.441319 2.784562 2.378537 1.389062 0.000000 31 C 1.392582 2.374961 2.714634 2.388985 1.381999 32 H 5.654476 5.648008 6.481455 7.248786 7.254781 33 H 3.143268 3.631346 4.037573 4.053725 3.611770 34 H 3.201412 3.615587 4.998543 5.880011 5.637526 35 H 2.759259 4.034419 4.986190 5.041405 4.089410 36 H 7.308570 8.323774 9.604921 10.027162 9.208341 37 H 8.336239 9.152651 10.518075 11.154725 10.503380 38 H 10.057020 10.647271 12.030862 12.850723 12.375512 39 H 8.167794 8.218868 9.506927 10.632182 10.600798 40 H 5.917893 6.159873 7.500303 8.502028 8.334906 41 H 2.144820 1.081305 2.144814 3.400453 3.865758 42 H 3.904714 3.400367 2.142808 1.083114 2.163830 43 H 3.406629 3.867332 3.376887 2.164227 1.083402 44 H 2.728994 3.973147 4.903580 4.957294 4.025073 45 H 3.460287 4.489799 5.708533 6.125786 5.418182 46 H 3.319253 3.650522 4.732740 5.439381 5.222896 47 H 4.010447 4.727013 5.639300 5.963906 5.412883 48 H 2.673692 3.195814 3.931900 4.243821 3.859667 31 32 33 34 35 31 C 0.000000 32 H 6.506458 0.000000 33 H 3.122533 4.159041 0.000000 34 H 4.436633 4.954581 4.925723 0.000000 35 H 2.823036 7.125580 4.806987 3.501487 0.000000 36 H 7.853392 8.734569 8.586326 5.257609 5.208313 37 H 9.127407 8.318254 9.263681 5.652429 6.806347 38 H 11.028019 9.047043 10.877481 7.034739 8.933722 39 H 9.452642 7.327396 9.466543 5.025170 8.083178 40 H 7.139598 6.426741 7.564067 2.775990 5.630974 41 H 3.363082 5.297928 4.177041 3.177449 4.518826 42 H 3.383884 8.033291 4.818116 6.932305 6.048162 43 H 2.131917 8.043970 4.130494 6.555829 4.557222 44 H 2.788461 5.156096 2.700259 3.638010 2.574923 45 H 4.093915 4.587254 3.794573 2.552631 3.023337 46 H 4.244688 7.389819 6.232461 2.673771 3.059622 47 H 4.434465 8.579752 6.846315 3.908511 2.518478 48 H 3.076413 7.890987 5.746234 3.772730 2.474206 36 37 38 39 40 36 H 0.000000 37 H 2.317779 0.000000 38 H 4.709945 2.457960 0.000000 39 H 6.280678 4.949957 4.294710 0.000000 40 H 4.741652 4.290325 4.949981 2.472298 0.000000 41 H 8.230437 8.828707 10.119904 7.382276 5.481195 42 H 11.088576 12.237112 13.922287 11.609650 9.521240 43 H 9.711167 11.139553 13.115973 11.557414 9.248584 44 H 6.063677 7.096351 9.046282 8.298971 6.114676 45 H 4.854705 5.511211 7.326209 6.668739 4.602993 46 H 5.806389 6.889211 8.469931 6.393973 4.056411 47 H 5.354143 6.961502 8.863458 7.540586 5.150679 48 H 6.693301 8.111921 9.929846 8.103143 5.716573 41 42 43 44 45 41 H 0.000000 42 H 4.282208 0.000000 43 H 4.948621 2.526578 0.000000 44 H 4.462927 5.955980 4.499779 0.000000 45 H 4.572625 7.183357 6.062009 1.771421 0.000000 46 H 3.491529 6.394242 6.056712 4.763744 4.403267 47 H 4.895416 6.878307 5.991854 4.922406 4.823788 48 H 3.557442 5.139882 4.555386 4.423444 4.740635 46 47 48 46 H 0.000000 47 H 1.773885 0.000000 48 H 1.771526 1.768838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306904 0.0724186 0.0654116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4904725398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000107 0.000072 -0.000031 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3138 1504. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886515 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002936 0.000019153 0.000008608 2 9 0.000003428 0.000002380 -0.000005927 3 9 0.000008579 -0.000001263 -0.000004496 4 8 0.000002381 -0.000002110 -0.000016420 5 7 -0.000014442 0.000021351 -0.000007865 6 7 0.000010488 0.000003771 -0.000000145 7 7 0.000006058 0.000004370 -0.000002278 8 7 -0.000009036 0.000005848 0.000006738 9 7 -0.000012457 -0.000017768 0.000002337 10 6 -0.000000237 -0.000009388 0.000011728 11 6 0.000000034 -0.000012335 0.000004488 12 6 -0.000003660 -0.000021447 -0.000001728 13 6 -0.000005532 0.000021898 -0.000007000 14 6 -0.000010863 -0.000015178 -0.000002499 15 6 0.000010226 0.000005750 0.000002641 16 6 0.000014511 -0.000017163 -0.000010648 17 6 -0.000004660 -0.000016017 -0.000012237 18 6 0.000004543 0.000007257 0.000009021 19 6 0.000028044 0.000030946 -0.000001923 20 6 0.000002405 -0.000000304 0.000003064 21 6 -0.000000989 0.000002032 -0.000013044 22 6 0.000011511 -0.000008110 -0.000001122 23 6 -0.000020954 -0.000010879 0.000002677 24 6 0.000003201 -0.000005510 0.000006153 25 6 -0.000010054 0.000006757 0.000003613 26 6 -0.000001445 -0.000006310 0.000007512 27 6 0.000001555 0.000002930 -0.000002468 28 6 -0.000008743 0.000000986 0.000015291 29 6 0.000000762 0.000001056 -0.000002262 30 6 0.000002393 0.000000619 -0.000004742 31 6 -0.000004347 -0.000001049 0.000013621 32 1 0.000001061 0.000002469 -0.000000220 33 1 -0.000003415 0.000001781 0.000002118 34 1 -0.000002956 0.000003230 0.000004482 35 1 0.000002332 -0.000001422 0.000000165 36 1 0.000000221 -0.000002536 -0.000001643 37 1 -0.000000796 -0.000001262 -0.000001043 38 1 0.000000646 -0.000001590 -0.000002421 39 1 -0.000002969 0.000000359 0.000002213 40 1 -0.000001775 0.000001047 -0.000001159 41 1 0.000002751 -0.000001570 -0.000001051 42 1 -0.000000222 0.000001003 0.000000573 43 1 0.000001249 0.000000241 -0.000000750 44 1 0.000000412 0.000003149 -0.000003018 45 1 0.000004311 0.000003537 0.000001917 46 1 -0.000002862 -0.000000990 -0.000002385 47 1 -0.000003927 -0.000001840 -0.000000379 48 1 0.000000303 0.000002124 0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030946 RMS 0.000008077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035936 RMS 0.000004609 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= -2.81D-08 DEPred=-6.09D-08 R= 4.61D-01 Trust test= 4.61D-01 RLast= 2.04D-03 DXMaxT set to 1.32D-01 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00291 0.00324 0.00780 0.00972 Eigenvalues --- 0.01083 0.01117 0.01290 0.01604 0.01644 Eigenvalues --- 0.01810 0.01876 0.02002 0.02113 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02224 0.02237 0.02241 0.02244 0.02263 Eigenvalues --- 0.02267 0.02273 0.02280 0.02298 0.02302 Eigenvalues --- 0.02385 0.02475 0.02528 0.02564 0.03107 Eigenvalues --- 0.03493 0.04412 0.04612 0.05096 0.05433 Eigenvalues --- 0.05503 0.05616 0.05841 0.06107 0.06312 Eigenvalues --- 0.06990 0.08104 0.08315 0.09609 0.12761 Eigenvalues --- 0.15075 0.15729 0.15969 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16023 0.16128 0.16474 0.17105 Eigenvalues --- 0.18765 0.19110 0.20528 0.22028 0.22183 Eigenvalues --- 0.22375 0.22877 0.23169 0.23544 0.23669 Eigenvalues --- 0.23910 0.24394 0.24714 0.24819 0.24977 Eigenvalues --- 0.24994 0.25016 0.25159 0.25691 0.25864 Eigenvalues --- 0.26851 0.27858 0.28951 0.29538 0.30553 Eigenvalues --- 0.30743 0.32427 0.33101 0.34556 0.34606 Eigenvalues --- 0.34699 0.34740 0.34962 0.35056 0.35359 Eigenvalues --- 0.35459 0.35532 0.35554 0.35576 0.35616 Eigenvalues --- 0.35654 0.35823 0.35933 0.36093 0.36183 Eigenvalues --- 0.38466 0.39682 0.40378 0.42178 0.42787 Eigenvalues --- 0.43403 0.43553 0.44938 0.46085 0.46730 Eigenvalues --- 0.47033 0.47078 0.47239 0.47371 0.47658 Eigenvalues --- 0.48146 0.48556 0.49303 0.50680 0.52350 Eigenvalues --- 0.52547 0.53123 0.53971 0.56039 0.60264 Eigenvalues --- 0.64377 0.65130 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.13275765D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79162 0.26771 0.00463 -0.04413 -0.07178 RFO-DIIS coefs: 0.03062 0.00693 0.00134 0.00274 0.01031 Iteration 1 RMS(Cart)= 0.00020425 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 3.28124 0.00000 0.00002 -0.00000 0.00002 3.28126 R2 3.24893 -0.00000 -0.00001 -0.00000 -0.00001 3.24892 R3 2.56666 -0.00001 -0.00000 -0.00001 -0.00001 2.56664 R4 2.53961 0.00001 -0.00001 0.00002 0.00001 2.53962 R5 2.65491 -0.00000 -0.00001 0.00002 0.00001 2.65492 R6 1.84351 0.00000 -0.00002 0.00002 0.00000 1.84352 R7 2.55510 0.00001 0.00001 0.00001 0.00001 2.55511 R8 2.54199 -0.00001 0.00000 -0.00001 -0.00001 2.54198 R9 2.73431 0.00001 0.00001 0.00000 0.00001 2.73433 R10 2.48933 -0.00001 -0.00000 -0.00001 -0.00001 2.48932 R11 2.56706 0.00000 0.00000 0.00001 0.00001 2.56707 R12 2.48956 0.00001 0.00000 0.00000 0.00001 2.48957 R13 2.45609 -0.00000 -0.00001 0.00000 -0.00000 2.45609 R14 2.61060 0.00000 0.00001 -0.00000 0.00000 2.61060 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93291 -0.00000 0.00002 -0.00002 -0.00001 2.93291 R19 2.05992 0.00000 -0.00001 0.00001 -0.00000 2.05992 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05882 R21 2.95469 0.00001 -0.00001 0.00004 0.00003 2.95471 R22 2.88274 -0.00001 0.00003 -0.00007 -0.00004 2.88270 R23 2.90090 -0.00001 0.00000 -0.00002 -0.00002 2.90089 R24 2.84728 0.00000 -0.00000 0.00001 0.00000 2.84728 R25 2.06374 -0.00000 -0.00001 0.00000 -0.00000 2.06373 R26 2.06184 -0.00000 0.00000 -0.00001 -0.00001 2.06183 R27 2.06368 0.00000 -0.00001 0.00001 0.00001 2.06369 R28 2.06218 -0.00000 0.00001 -0.00001 -0.00001 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 -0.00001 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00001 0.00001 2.78498 R32 2.71095 0.00001 -0.00001 0.00002 0.00000 2.71096 R33 2.64308 -0.00001 0.00001 -0.00002 -0.00001 2.64307 R34 2.64146 -0.00001 0.00002 -0.00003 -0.00001 2.64145 R35 2.61455 0.00001 -0.00001 0.00003 0.00002 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64155 -0.00001 0.00002 -0.00003 -0.00001 2.64154 R38 2.04794 -0.00000 0.00000 -0.00001 -0.00001 2.04794 R39 2.63992 -0.00001 0.00001 -0.00001 -0.00000 2.63991 R40 2.61645 0.00001 -0.00001 0.00002 0.00001 2.61646 R41 2.04807 -0.00000 0.00001 -0.00001 -0.00001 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63119 R44 2.63160 0.00000 0.00001 -0.00001 -0.00001 2.63159 R45 2.61524 -0.00001 0.00001 -0.00002 -0.00001 2.61522 R46 2.04337 0.00000 -0.00000 0.00001 0.00001 2.04337 R47 2.61387 -0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62495 -0.00000 -0.00001 0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61160 0.00001 -0.00000 0.00001 0.00001 2.61161 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00001 -0.00001 1.56157 A2 1.86852 -0.00001 -0.00003 0.00003 -0.00000 1.86852 A3 1.90969 -0.00000 -0.00002 0.00001 -0.00001 1.90968 A4 2.10833 -0.00000 -0.00001 -0.00003 -0.00004 2.10828 A5 2.26471 0.00001 0.00003 0.00002 0.00004 2.26475 A6 1.79005 0.00001 0.00003 -0.00002 0.00001 1.79006 A7 1.78761 0.00000 0.00003 -0.00003 -0.00000 1.78760 A8 1.96151 0.00001 -0.00002 0.00003 0.00001 1.96152 A9 2.00801 -0.00000 -0.00003 0.00003 -0.00000 2.00801 A10 2.12410 0.00000 0.00002 -0.00000 0.00001 2.12412 A11 2.15105 -0.00000 0.00002 -0.00003 -0.00001 2.15104 A12 1.92941 0.00000 -0.00001 0.00001 0.00001 1.92942 A13 2.14564 -0.00000 -0.00001 -0.00001 -0.00002 2.14562 A14 2.20811 0.00000 0.00001 0.00000 0.00001 2.20813 A15 1.96768 0.00001 -0.00001 -0.00000 -0.00001 1.96767 A16 1.90166 -0.00000 0.00005 -0.00006 -0.00001 1.90165 A17 1.85368 -0.00001 0.00000 -0.00003 -0.00003 1.85365 A18 1.92470 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0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00001 1.89432 A38 1.88886 0.00000 -0.00000 -0.00001 -0.00001 1.88885 A39 1.98299 -0.00001 0.00001 -0.00001 -0.00000 1.98299 A40 2.13829 -0.00001 0.00000 -0.00006 -0.00006 2.13823 A41 2.16156 0.00002 -0.00000 0.00007 0.00007 2.16162 A42 1.92836 0.00000 -0.00002 0.00003 0.00002 1.92837 A43 2.11096 -0.00000 0.00001 -0.00001 0.00000 2.11096 A44 2.24362 -0.00000 0.00000 -0.00002 -0.00001 2.24361 A45 1.99026 -0.00000 0.00003 -0.00004 -0.00001 1.99025 A46 2.08595 0.00000 -0.00001 0.00002 0.00001 2.08596 A47 2.20688 0.00000 -0.00001 0.00002 0.00000 2.20688 A48 2.11338 0.00000 -0.00000 0.00002 0.00001 2.11339 A49 2.09374 -0.00000 -0.00001 0.00001 -0.00000 2.09374 A50 2.07606 -0.00000 0.00001 -0.00002 -0.00001 2.07605 A51 2.10796 0.00000 -0.00001 0.00001 0.00000 2.10797 A52 2.09710 -0.00000 0.00001 -0.00002 -0.00000 2.09710 A53 2.07797 -0.00000 -0.00000 0.00000 -0.00000 2.07797 A54 2.09046 0.00000 -0.00001 0.00001 0.00000 2.09046 A55 2.10071 0.00000 -0.00001 0.00001 0.00000 2.10071 A56 2.09198 -0.00000 0.00002 -0.00002 -0.00000 2.09198 A57 2.09355 0.00000 -0.00001 0.00001 0.00000 2.09355 A58 2.09611 -0.00000 -0.00001 0.00001 -0.00000 2.09611 A59 2.09352 -0.00000 0.00002 -0.00002 -0.00000 2.09352 A60 2.09132 0.00000 -0.00001 0.00001 -0.00000 2.09131 A61 2.09192 -0.00000 0.00001 -0.00002 -0.00000 2.09192 A62 2.09994 0.00000 -0.00000 0.00001 0.00000 2.09995 A63 2.10700 0.00000 -0.00000 0.00001 0.00001 2.10701 A64 2.08261 -0.00000 0.00001 -0.00002 -0.00002 2.08259 A65 2.09356 0.00000 -0.00000 0.00001 0.00001 2.09357 A66 2.10487 -0.00001 0.00001 -0.00002 -0.00002 2.10486 A67 2.13559 0.00001 0.00001 0.00000 0.00001 2.13560 A68 2.04259 0.00000 -0.00001 0.00002 0.00000 2.04260 A69 2.09198 0.00000 0.00001 -0.00001 0.00000 2.09198 A70 2.08934 0.00000 -0.00001 0.00002 0.00001 2.08935 A71 2.10186 -0.00000 -0.00000 -0.00001 -0.00002 2.10185 A72 2.06983 -0.00000 0.00000 -0.00001 -0.00000 2.06983 A73 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A74 2.13906 0.00000 -0.00001 0.00001 -0.00000 2.13905 A75 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 A76 2.09712 0.00000 -0.00001 0.00001 0.00000 2.09713 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07887 0.00000 -0.00000 0.00001 0.00000 2.07887 A79 2.12370 -0.00000 0.00000 -0.00001 -0.00001 2.12369 A80 2.08062 0.00000 0.00000 0.00000 0.00001 2.08062 A81 2.07886 0.00001 0.00000 0.00001 0.00001 2.07887 A82 2.05308 -0.00000 -0.00001 0.00001 -0.00000 2.05308 A83 2.15124 -0.00001 0.00001 -0.00002 -0.00001 2.15123 A84 3.14041 -0.00001 -0.00004 -0.00011 -0.00014 3.14027 A85 3.14284 0.00004 0.00029 0.00031 0.00060 3.14344 D1 -0.00020 -0.00001 -0.00011 -0.00015 -0.00027 -0.00047 D2 3.11412 -0.00001 0.00005 -0.00021 -0.00016 3.11396 D3 0.00687 0.00001 0.00010 0.00018 0.00027 0.00714 D4 -3.11279 0.00000 0.00005 0.00005 0.00009 -3.11269 D5 1.23131 -0.00000 -0.00009 -0.00012 -0.00021 1.23110 D6 -0.87965 -0.00000 -0.00003 -0.00021 -0.00024 -0.87988 D7 -2.97631 -0.00000 -0.00005 -0.00018 -0.00024 -2.97654 D8 0.00200 0.00000 0.00003 -0.00001 0.00001 0.00202 D9 3.11397 -0.00000 -0.00001 -0.00011 -0.00012 3.11385 D10 -0.00320 -0.00000 -0.00001 -0.00001 -0.00002 -0.00322 D11 -3.13775 0.00000 -0.00000 0.00004 0.00004 -3.13771 D12 -3.11169 0.00000 0.00003 0.00010 0.00014 -3.11156 D13 0.03694 0.00000 0.00004 0.00015 0.00019 0.03713 D14 -1.57854 0.00000 0.00001 -0.00000 0.00000 -1.57853 D15 2.56188 0.00000 -0.00003 0.00004 0.00002 2.56190 D16 0.52048 0.00000 -0.00002 0.00005 0.00003 0.52050 D17 1.52671 -0.00000 -0.00004 -0.00012 -0.00016 1.52655 D18 -0.61605 -0.00000 -0.00007 -0.00007 -0.00015 -0.61620 D19 -2.65746 0.00000 -0.00007 -0.00007 -0.00014 -2.65760 D20 -0.00023 -0.00000 -0.00003 0.00002 -0.00001 -0.00024 D21 3.13428 -0.00000 -0.00001 -0.00000 -0.00001 3.13428 D22 -0.00161 0.00000 0.00003 -0.00003 -0.00000 -0.00161 D23 -3.13600 0.00000 0.00000 -0.00000 -0.00000 -3.13600 D24 0.00282 -0.00000 -0.00001 0.00002 0.00001 0.00283 D25 3.13706 -0.00000 -0.00002 -0.00003 -0.00005 3.13701 D26 -0.00653 0.00001 0.00010 0.00009 0.00018 -0.00635 D27 -3.12043 0.00000 -0.00007 0.00015 0.00008 -3.12036 D28 0.01215 0.00000 -0.00002 0.00005 0.00004 0.01218 D29 3.14027 -0.00000 -0.00004 -0.00000 -0.00004 3.14023 D30 0.90267 -0.00000 0.00001 -0.00004 -0.00003 0.90264 D31 3.02040 -0.00000 -0.00010 0.00007 -0.00003 3.02037 D32 -1.14476 0.00000 -0.00003 0.00004 0.00001 -1.14476 D33 3.03250 -0.00000 0.00007 -0.00013 -0.00005 3.03245 D34 -1.13296 -0.00000 -0.00004 -0.00002 -0.00005 -1.13301 D35 0.98506 0.00000 0.00003 -0.00004 -0.00001 0.98505 D36 -1.16011 -0.00000 0.00003 -0.00004 -0.00002 -1.16013 D37 0.95762 -0.00000 -0.00008 0.00007 -0.00002 0.95760 D38 3.07564 0.00001 -0.00002 0.00004 0.00002 3.07566 D39 -1.04443 0.00000 -0.00002 0.00001 -0.00001 -1.04445 D40 1.08532 0.00000 -0.00006 0.00009 0.00003 1.08535 D41 -3.13283 0.00000 -0.00006 0.00006 0.00000 -3.13283 D42 3.12511 -0.00000 0.00004 -0.00008 -0.00003 3.12507 D43 -1.02832 0.00000 0.00000 0.00001 0.00001 -1.02831 D44 1.03671 0.00000 0.00001 -0.00003 -0.00002 1.03669 D45 1.01578 -0.00001 -0.00001 -0.00005 -0.00005 1.01573 D46 -3.13765 -0.00000 -0.00005 0.00004 -0.00001 -3.13766 D47 -1.07262 -0.00000 -0.00004 0.00000 -0.00004 -1.07266 D48 -0.01557 -0.00000 0.00002 -0.00006 -0.00005 -0.01561 D49 -3.13909 -0.00000 -0.00003 0.00004 0.00001 -3.13908 D50 2.06316 -0.00000 0.00004 -0.00009 -0.00005 2.06311 D51 -1.06036 0.00000 -0.00001 0.00001 -0.00000 -1.06036 D52 -2.11046 0.00000 0.00007 -0.00009 -0.00002 -2.11048 D53 1.04920 0.00000 0.00003 0.00001 0.00003 1.04923 D54 0.99906 0.00000 -0.00002 0.00015 0.00013 0.99919 D55 3.09439 0.00000 -0.00003 0.00018 0.00016 3.09455 D56 -1.09622 0.00000 -0.00003 0.00014 0.00011 -1.09611 D57 -1.14505 -0.00000 0.00008 0.00003 0.00011 -1.14494 D58 0.95028 0.00000 0.00007 0.00006 0.00013 0.95042 D59 3.04285 -0.00000 0.00007 0.00002 0.00009 3.04294 D60 3.07555 -0.00000 0.00004 0.00009 0.00012 3.07567 D61 -1.11231 0.00000 0.00003 0.00012 0.00015 -1.11216 D62 0.98026 -0.00000 0.00003 0.00007 0.00011 0.98037 D63 2.38021 -0.00000 0.00010 -0.00009 0.00001 2.38023 D64 -0.79147 0.00000 0.00029 -0.00016 0.00013 -0.79134 D65 -1.75138 -0.00000 0.00004 -0.00000 0.00004 -1.75134 D66 1.36013 0.00000 0.00022 -0.00007 0.00015 1.36028 D67 0.31940 -0.00000 0.00008 -0.00005 0.00003 0.31943 D68 -2.85228 0.00000 0.00026 -0.00012 0.00014 -2.85214 D69 -0.01204 -0.00001 -0.00007 -0.00017 -0.00024 -0.01227 D70 -3.13906 -0.00001 -0.00004 -0.00011 -0.00015 -3.13921 D71 3.10550 -0.00000 -0.00001 -0.00003 -0.00004 3.10546 D72 -0.02152 0.00000 0.00001 0.00003 0.00005 -0.02148 D73 2.84612 0.00000 -0.00000 0.00009 0.00009 2.84620 D74 -0.29850 0.00000 -0.00001 0.00009 0.00009 -0.29841 D75 -0.31077 -0.00000 -0.00003 0.00003 -0.00000 -0.31077 D76 2.82780 -0.00000 -0.00003 0.00003 -0.00000 2.82780 D77 3.12709 0.00000 -0.00001 0.00003 0.00002 3.12711 D78 -0.03330 0.00000 -0.00000 0.00002 0.00002 -0.03327 D79 -0.01150 0.00000 -0.00001 0.00002 0.00002 -0.01149 D80 3.11129 0.00000 0.00000 0.00002 0.00002 3.11131 D81 -3.13023 -0.00000 0.00001 -0.00002 -0.00001 -3.13024 D82 0.00464 0.00000 0.00000 -0.00001 -0.00001 0.00463 D83 0.00840 -0.00000 0.00001 -0.00002 -0.00001 0.00839 D84 -3.13992 -0.00000 -0.00000 -0.00001 -0.00001 -3.13992 D85 0.00652 0.00000 0.00001 -0.00001 -0.00000 0.00652 D86 3.13888 -0.00000 0.00001 -0.00002 -0.00001 3.13887 D87 -3.11648 0.00000 -0.00000 -0.00000 -0.00000 -3.11648 D88 0.01588 -0.00000 -0.00000 -0.00001 -0.00002 0.01586 D89 3.14029 -0.00000 -0.00001 -0.00004 -0.00004 3.14025 D90 0.00168 -0.00000 -0.00000 -0.00001 -0.00002 0.00166 D91 0.00789 -0.00000 -0.00001 -0.00002 -0.00003 0.00786 D92 -3.13072 -0.00000 -0.00001 -0.00000 -0.00001 -3.13073 D93 3.13984 0.00000 0.00000 0.00004 0.00005 3.13989 D94 0.00094 0.00000 0.00001 0.00002 0.00003 0.00097 D95 -0.00473 0.00000 0.00000 0.00002 0.00003 -0.00471 D96 3.13955 0.00000 0.00001 -0.00000 0.00001 3.13955 D97 -0.00038 -0.00000 -0.00000 -0.00001 -0.00001 -0.00039 D98 -3.13521 -0.00000 0.00000 -0.00002 -0.00001 -3.13522 D99 3.13851 0.00000 -0.00001 0.00002 0.00001 3.13852 D100 0.00369 0.00000 -0.00000 0.00001 0.00001 0.00369 D101 -3.12510 0.00000 -0.00002 0.00005 0.00003 -3.12507 D102 0.01313 0.00000 -0.00001 0.00006 0.00005 0.01318 D103 -0.00065 -0.00000 0.00003 -0.00005 -0.00002 -0.00066 D104 3.13759 -0.00000 0.00003 -0.00004 -0.00000 3.13759 D105 -0.01392 0.00000 0.00005 -0.00009 -0.00004 -0.01396 D106 3.12436 -0.00000 0.00000 -0.00002 -0.00002 3.12434 D107 -3.13805 0.00000 0.00000 0.00001 0.00001 -3.13804 D108 0.00023 0.00000 -0.00005 0.00008 0.00003 0.00026 D109 -3.14108 -0.00000 -0.00001 0.00000 -0.00000 -3.14108 D110 0.00066 -0.00000 0.00001 -0.00002 -0.00001 0.00064 D111 0.00390 -0.00000 -0.00001 -0.00001 -0.00002 0.00388 D112 -3.13755 -0.00000 0.00000 -0.00003 -0.00003 -3.13758 D113 3.14153 0.00000 -0.00001 0.00003 0.00002 3.14155 D114 -0.00078 0.00000 0.00000 -0.00001 -0.00000 -0.00078 D115 -0.00021 0.00000 -0.00003 0.00006 0.00003 -0.00018 D116 3.14067 0.00000 -0.00001 0.00002 0.00001 3.14068 D117 -0.00022 -0.00000 0.00001 -0.00003 -0.00001 -0.00023 D118 -3.14102 -0.00000 0.00001 -0.00003 -0.00002 -3.14104 D119 -3.14108 0.00000 -0.00001 0.00001 0.00001 -3.14108 D120 0.00130 -0.00000 -0.00001 0.00001 0.00000 0.00130 D121 3.13853 -0.00000 -0.00002 0.00003 0.00001 3.13854 D122 0.00021 -0.00000 0.00003 -0.00004 -0.00002 0.00019 D123 -0.00384 -0.00000 -0.00002 0.00003 0.00001 -0.00382 D124 3.14102 -0.00000 0.00003 -0.00004 -0.00001 3.14101 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001058 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-2.558264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928201 6.666780 2 9 0 -2.010706 10.807602 2.820839 3 9 0 2.349096 9.406439 -0.071886 4 8 0 1.087393 8.425779 4.448384 5 7 0 1.127517 11.186856 5.096634 6 7 0 2.119212 10.907943 5.972388 7 7 0 2.735089 12.582300 4.589202 8 7 0 -0.487329 7.382539 6.488940 9 7 0 3.761329 4.252511 11.999772 10 6 0 3.055796 11.767891 5.628064 11 6 0 1.517275 12.184216 4.282506 12 6 0 -0.104757 10.428541 5.106784 13 6 0 -0.056296 9.192545 4.169363 14 6 0 -1.346788 8.332245 4.367494 15 6 0 -1.354363 7.107838 3.441617 16 6 0 -1.471171 7.876897 5.798360 17 6 0 -2.190570 7.235527 8.031490 18 6 0 -0.870974 7.018593 7.765192 19 6 0 2.981873 4.723657 11.286264 20 6 0 0.123607 6.437309 8.684345 21 6 0 -0.112335 6.380645 10.061790 22 6 0 0.818497 5.818089 10.916974 23 6 0 2.013348 5.306300 10.402808 24 6 0 2.264109 5.366217 9.029823 25 6 0 1.324500 5.927951 8.182104 26 6 0 0.058797 9.653788 2.719870 27 6 0 1.168943 9.310388 1.952841 28 6 0 1.266936 9.753506 0.645451 29 6 0 0.295571 10.538335 0.050684 30 6 0 -0.817088 10.888800 0.804774 31 6 0 -0.911990 10.444191 2.109862 32 1 0 4.002331 11.815076 6.147635 33 1 0 0.888340 12.583463 3.499932 34 1 0 0.945388 8.005857 5.317403 35 1 0 -2.208044 8.961264 4.132524 36 1 0 -2.740520 7.011359 8.932548 37 1 0 -1.024559 6.795227 10.475553 38 1 0 0.629854 5.779992 11.983471 39 1 0 3.191834 4.970675 8.633000 40 1 0 1.514131 5.970124 7.116840 41 1 0 1.950949 8.701070 2.384609 42 1 0 0.412481 10.864259 -0.975592 43 1 0 -1.611940 11.500779 0.395571 44 1 0 -0.927175 11.085516 4.823502 45 1 0 -0.254171 10.104927 6.136308 46 1 0 -0.464639 6.500683 3.615402 47 1 0 -2.238476 6.494265 3.627253 48 1 0 -1.365763 7.414835 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899995 0.000000 3 F 8.713730 5.416547 0.000000 4 O 4.654349 4.233226 4.794416 0.000000 5 N 5.468621 3.895064 5.601405 2.836439 0.000000 6 N 5.941450 5.196013 6.232223 3.090045 1.352107 7 N 7.653073 5.366491 5.653390 4.473410 2.188387 8 N 2.551943 5.244682 7.428721 2.780641 4.361086 9 N 9.344240 12.670375 13.201601 9.032693 10.132887 10 C 7.223530 5.871296 6.210097 4.054130 2.082854 11 C 6.630919 4.059333 5.231510 3.786578 1.345156 12 C 4.113061 3.000312 5.821056 2.421934 1.446943 13 C 4.043275 2.871697 4.880558 1.404923 2.497704 14 C 2.845604 2.993379 5.875503 2.437320 3.847419 15 C 3.701023 3.808465 5.598559 2.951731 5.053434 16 C 1.736370 4.212572 7.168941 2.944478 4.266313 17 C 1.719255 6.320044 9.538664 5.000038 5.935999 18 C 2.540904 6.332629 8.802865 4.100803 5.337563 19 C 8.190237 11.558704 12.301887 8.003209 9.139097 20 C 3.985960 7.618100 9.510000 4.777683 6.036365 21 C 4.702083 8.696731 10.858427 6.093623 7.020660 22 C 6.074455 9.922047 11.660790 6.979613 7.924362 23 C 6.760541 10.195272 11.253580 6.785551 7.970013 24 C 6.291619 9.296999 9.958499 5.633396 7.116295 25 C 4.977294 7.979834 9.015432 4.498447 6.100411 26 C 5.268112 2.371565 3.619468 2.356646 3.023486 27 C 6.426104 3.620116 2.345528 2.648947 3.661460 28 C 7.587676 4.072637 1.343911 4.032047 4.678351 29 C 7.827832 3.614578 2.348016 4.942635 5.155029 30 C 6.912315 2.344320 3.604254 4.792642 4.721270 31 C 5.598855 1.358210 4.058526 3.679702 3.692147 32 H 8.002819 6.945444 6.871474 4.782432 3.124711 33 H 6.827686 3.466889 4.998517 4.269136 2.134754 34 H 4.145801 4.777143 5.742513 0.975547 3.193848 35 H 2.841867 2.273416 6.216330 3.353568 4.124165 36 H 2.455355 7.231671 10.616987 6.063103 6.863725 37 H 4.426095 8.698637 11.377541 6.591343 7.269842 38 H 6.772669 10.779760 12.705846 7.999191 8.769855 39 H 7.115424 9.742553 9.806184 5.820431 7.443668 40 H 4.917220 7.367584 8.011442 3.651438 5.607584 41 H 6.571792 4.508046 2.586587 2.254037 3.769914 42 H 8.859677 4.504213 2.586968 5.985083 6.122686 43 H 7.344816 2.553711 4.504951 5.759108 5.450062 44 H 4.189916 2.293891 6.125200 3.357589 2.075243 45 H 3.523700 3.817263 6.768054 2.732841 2.039744 46 H 4.200608 4.644480 5.473263 2.609340 5.166162 47 H 3.440312 4.393979 6.573446 3.932735 5.958977 48 H 4.593699 3.479739 4.883615 3.355361 5.267461 6 7 8 9 10 6 N 0.000000 7 N 2.257428 0.000000 8 N 4.414675 6.405505 0.000000 9 N 9.128016 11.196209 7.630035 0.000000 10 C 1.317293 1.358437 5.703171 9.878126 0.000000 11 C 2.201568 1.317423 5.651805 11.291763 2.085882 12 C 2.434159 3.601568 3.366726 10.030117 3.471986 13 C 3.305499 4.411183 2.973608 10.014664 4.294803 14 C 4.606849 5.896934 2.478133 10.049316 5.724984 15 C 5.736839 6.928946 3.180155 10.371365 6.778358 16 C 4.701954 6.426157 1.299705 8.886660 5.971789 17 C 6.025011 8.043597 2.302630 7.750532 7.337789 18 C 5.223255 7.351560 1.381470 6.858652 6.522474 19 C 8.199199 10.328108 6.489941 1.156989 9.035592 20 C 5.596760 7.832685 2.467085 5.385018 6.808355 21 C 6.496109 8.747432 3.729567 4.825971 7.662728 22 C 7.214389 9.458783 4.874441 3.504818 8.269113 23 C 7.142705 9.341258 5.087486 2.591564 8.101668 24 C 6.330847 8.486035 4.253475 3.507507 7.292473 25 C 5.505882 7.692793 2.874954 4.829059 6.604953 26 C 4.049332 4.385558 4.434266 11.357778 4.680708 27 C 4.428538 4.484264 5.199618 11.543111 4.806953 28 C 5.516825 5.070574 6.545632 12.860931 5.664292 29 C 6.207161 5.543210 7.212705 13.939288 6.343328 30 C 5.943606 5.459652 6.686729 13.796022 6.247892 31 C 4.931770 4.901002 5.360072 12.569293 5.465643 32 H 2.097556 2.150174 6.318301 9.565457 1.080791 33 H 3.230395 2.144059 6.154368 12.243615 3.145150 34 H 3.198277 4.967609 1.952870 8.165242 4.324724 35 H 5.089184 6.144511 3.317518 10.940720 6.149943 36 H 6.896586 8.937691 3.344527 7.700204 8.193991 37 H 6.861212 9.070518 4.065297 5.629687 8.054492 38 H 8.040347 10.265409 5.831477 3.484193 9.062633 39 H 6.593977 8.631208 4.893907 3.489303 7.433054 40 H 5.104699 7.183353 2.528837 5.642970 6.181204 41 H 4.215537 4.532002 4.952701 10.747953 4.598486 42 H 7.154667 6.270016 8.285606 14.942893 7.170212 43 H 6.736011 6.136195 7.440014 14.699214 7.016987 44 H 3.260666 3.963261 4.084016 10.962248 4.120318 45 H 2.510906 4.179305 2.755015 9.206260 3.738937 46 H 5.626332 6.940649 3.005895 9.654571 6.647387 47 H 6.630962 7.919966 3.470561 10.541451 7.735870 48 H 6.094930 6.952440 4.187740 11.337933 6.996803 11 12 13 14 15 11 C 0.000000 12 C 2.528402 0.000000 13 C 3.382163 1.552028 0.000000 14 C 4.800808 2.546300 1.563566 0.000000 15 C 5.892624 3.919357 2.561366 1.535083 0.000000 16 C 5.457254 2.975945 2.527139 1.506715 2.481801 17 C 7.231357 4.806232 4.827118 3.916583 4.667171 18 C 6.672069 4.391123 4.280158 3.673749 4.351428 19 C 10.337196 8.958737 8.935979 8.923486 9.275007 20 C 7.371937 5.364795 5.292330 4.938425 5.488187 21 C 8.350880 6.398250 6.529213 6.144723 6.774816 22 C 9.221282 7.474421 7.594897 7.342011 7.890864 23 C 9.220082 7.666263 7.631655 7.541344 7.940100 24 C 8.341456 6.828534 6.606749 6.601000 6.881470 25 C 7.374611 5.635218 5.354089 5.240960 5.571415 26 C 3.312409 2.514826 1.525458 2.537087 2.999967 27 C 3.715853 3.580493 2.535363 3.621631 3.665344 28 C 4.381688 4.716005 3.805730 4.764991 4.657178 29 C 4.702106 5.073111 4.347238 5.118498 5.097942 30 C 4.384287 4.384808 3.844027 4.416959 4.640827 31 C 3.694509 3.103774 2.557416 3.121901 3.619463 32 H 3.128974 4.458029 5.221464 6.626619 7.627240 33 H 1.080453 2.865642 3.583127 4.880708 5.917397 34 H 4.342437 2.648879 1.931216 2.502584 3.100623 35 H 4.928277 2.743337 2.164455 1.092080 2.154371 36 H 8.155376 5.767222 5.886472 4.952468 5.664015 37 H 8.593949 6.547571 6.815622 6.306714 7.048600 38 H 10.055171 8.332916 8.554332 8.271893 8.869248 39 H 8.588721 7.286289 6.949719 7.077696 7.223976 40 H 6.829964 5.151563 4.640890 4.617725 4.798950 41 H 3.990287 3.823652 2.730554 3.865609 3.818473 42 H 5.532671 6.119860 5.430004 6.168849 6.061697 43 H 5.036600 5.061307 4.689295 5.087837 5.351886 44 H 2.734073 1.090063 2.183957 2.822148 4.232496 45 H 3.301220 1.089482 2.177262 2.732199 4.177837 46 H 6.056035 4.216847 2.778441 2.167591 1.091075 47 H 6.849129 4.713841 3.512336 2.172841 1.092057 48 H 5.884173 4.246065 2.832863 2.175943 1.091257 16 17 18 19 20 16 C 0.000000 17 C 2.432233 0.000000 18 C 2.228306 1.363564 0.000000 19 C 7.738838 6.607360 5.701677 0.000000 20 C 3.597866 2.533532 1.473745 4.228034 0.000000 21 C 4.718267 3.028532 2.501375 3.717401 1.398654 22 C 5.973397 4.403366 3.772168 2.452418 2.418871 23 C 6.320663 5.197883 4.267116 1.434576 2.793460 24 C 5.540593 4.933067 3.762763 2.453486 2.418334 25 C 4.158895 3.753420 2.486650 3.719276 1.397797 26 C 3.869786 6.254674 5.767495 10.306973 6.776792 27 C 4.879868 7.248541 6.572443 10.556401 7.393271 28 C 6.129548 8.535112 7.920929 11.894003 8.770871 29 C 6.575744 8.987919 8.559383 12.933095 9.559712 30 C 5.868159 8.213299 7.964221 12.739809 9.098809 31 C 4.528653 6.855361 6.612046 11.493173 7.768616 32 H 6.752072 7.929263 7.026510 8.816750 7.099280 33 H 5.744722 7.656052 7.228790 11.259947 8.077015 34 H 2.467328 4.218283 3.203987 7.109671 3.804204 35 H 2.119869 4.263849 4.331051 9.801457 5.703159 36 H 3.490492 1.079167 2.204081 6.596919 2.931614 37 H 4.821370 2.743518 2.723883 4.582593 2.157503 38 H 6.860533 5.068681 4.645481 2.670943 3.401850 39 H 6.182630 5.870403 4.631789 2.672997 3.401128 40 H 3.779709 4.020278 2.684842 4.592607 2.146833 41 H 4.903454 7.154527 6.304336 9.804187 6.939054 42 H 7.639300 10.053413 9.635233 13.952129 10.629945 43 H 6.507110 8.765527 8.657386 13.624967 9.866845 44 H 3.397281 5.168150 5.019617 9.875282 6.133195 45 H 2.561135 3.946493 3.543891 8.121090 4.481811 46 H 2.769905 4.797986 4.201678 8.595255 5.103355 47 H 2.685914 4.466438 4.389478 9.436501 5.581833 48 H 3.436701 5.699840 5.407977 10.257092 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406042 1.397843 0.000000 24 C 2.782356 2.419777 1.396982 0.000000 25 C 2.408868 2.783455 2.406758 1.384570 0.000000 26 C 8.040308 9.081974 9.041486 7.941170 6.732004 27 C 8.716658 9.626767 9.388700 8.175545 7.090049 28 C 10.096832 11.008760 10.748990 9.515269 8.452179 29 C 10.847811 11.858770 11.725673 10.547553 9.403953 30 C 10.320489 11.429954 11.458531 10.375169 9.144476 31 C 8.965769 10.097555 10.184718 9.152009 7.891162 32 H 7.860288 8.297424 8.026625 7.274353 6.779977 33 H 9.084838 10.039307 10.093188 9.195709 8.149161 34 H 5.125359 6.013121 5.855723 4.742234 3.559204 35 H 6.797631 8.066490 8.396152 7.543742 6.170815 36 H 2.929223 4.245991 5.260053 5.268990 4.273328 37 H 1.084081 2.132254 3.383944 3.866205 3.395609 38 H 2.145806 1.083722 2.153355 3.400887 3.867145 39 H 3.866133 3.401085 2.152601 1.083788 2.146303 40 H 3.389196 3.866269 3.389316 2.141652 1.082832 41 H 8.281341 9.077184 8.707460 7.441651 6.457056 42 H 11.924850 12.925239 12.764077 11.565696 10.443291 43 H 11.040851 12.202456 12.314994 11.278605 10.015449 44 H 7.087978 8.241575 8.554219 7.783817 6.553681 45 H 5.412929 6.510174 6.809661 6.096682 4.911681 46 H 6.457124 7.444819 7.323651 6.168390 4.937997 47 H 6.777658 7.933620 8.086867 7.122747 5.810524 48 H 7.837605 8.941658 8.944126 7.835840 6.553226 26 27 28 29 30 26 C 0.000000 27 C 1.392365 0.000000 28 C 2.402656 1.383917 0.000000 29 C 2.821885 2.426692 1.383204 0.000000 30 C 2.441315 2.784558 2.378536 1.389059 0.000000 31 C 1.392578 2.374962 2.714639 2.388991 1.382005 32 H 5.654397 5.647818 6.481241 7.248651 7.254719 33 H 3.143188 3.631150 4.037333 4.053546 3.611682 34 H 3.201390 3.615529 4.998480 5.879969 5.637508 35 H 2.759302 4.034470 4.986262 5.041493 4.089508 36 H 7.308623 8.323805 9.604949 10.027208 9.208412 37 H 8.336406 9.152820 10.518236 11.154886 10.503540 38 H 10.057172 10.647434 12.031018 12.850874 12.375655 39 H 8.167777 8.218864 9.506926 10.632183 10.600792 40 H 5.917832 6.159822 7.500264 8.502000 8.334875 41 H 2.144834 1.081307 2.144800 3.400445 3.865756 42 H 3.904711 3.400363 2.142813 1.083115 2.163827 43 H 3.406627 3.867327 3.376882 2.164219 1.083400 44 H 2.728966 3.973096 4.903518 4.957248 4.025046 45 H 3.460278 4.489760 5.708483 6.125755 5.418172 46 H 3.319342 3.650635 4.732844 5.439463 5.222970 47 H 4.010411 4.727019 5.639300 5.963869 5.412825 48 H 2.673603 3.195765 3.931875 4.243787 3.859623 31 32 33 34 35 31 C 0.000000 32 H 6.506419 0.000000 33 H 3.122494 4.159049 0.000000 34 H 4.436625 4.954224 4.925539 0.000000 35 H 2.823117 7.125565 4.807087 3.501553 0.000000 36 H 7.853464 8.734843 8.586634 5.257777 5.208252 37 H 9.127563 8.318617 9.264025 5.652684 6.806348 38 H 11.028154 9.047255 10.877705 7.034949 8.933729 39 H 9.452623 7.326648 9.466204 5.025140 8.083178 40 H 7.139550 6.426038 7.563722 2.775906 5.630955 41 H 3.363090 5.297694 4.176848 3.177381 4.518864 42 H 3.383889 8.033146 4.817927 6.932261 6.048256 43 H 2.131925 8.043946 4.130456 6.555825 4.557335 44 H 2.788436 5.156124 2.700329 3.637957 2.574980 45 H 4.093909 4.587216 3.794595 2.552576 3.023364 46 H 4.244764 7.389777 6.232503 2.674048 3.059630 47 H 4.434406 8.579687 6.846278 3.908773 2.518394 48 H 3.076349 7.890793 5.746102 3.772813 2.474192 36 37 38 39 40 36 H 0.000000 37 H 2.317779 0.000000 38 H 4.709970 2.457966 0.000000 39 H 6.280680 4.949946 4.294693 0.000000 40 H 4.741626 4.290303 4.949969 2.472312 0.000000 41 H 8.230462 8.828888 10.120086 7.382278 5.481139 42 H 11.088620 12.237273 13.922440 11.609659 9.521221 43 H 9.711260 11.139717 13.116115 11.557411 9.248564 44 H 6.063928 7.096601 9.046440 8.298782 6.114459 45 H 4.855002 5.511502 7.326382 6.668505 4.602709 46 H 5.806243 6.889263 8.470059 6.394296 4.056735 47 H 5.354025 6.961565 8.863627 7.541028 5.151117 48 H 6.693197 8.111957 9.929938 8.103367 5.716776 41 42 43 44 45 41 H 0.000000 42 H 4.282199 0.000000 43 H 4.948619 2.526564 0.000000 44 H 4.462889 5.955932 4.499770 0.000000 45 H 4.572593 7.183323 6.062014 1.771426 0.000000 46 H 3.491650 6.394323 6.056779 4.763836 4.403389 47 H 4.895450 6.878271 5.991786 4.922409 4.823868 48 H 3.557398 5.139861 4.555353 4.423385 4.740612 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771528 1.768833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306985 0.0724185 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4907462368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000100 -0.000055 0.000095 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 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 0.000000890 -0.000005188 0.000000176 2 9 0.000001729 0.000002497 -0.000002714 3 9 0.000003625 0.000000347 -0.000002117 4 8 -0.000000528 -0.000002735 -0.000004370 5 7 -0.000008029 0.000009838 -0.000000484 6 7 0.000007442 0.000001163 -0.000000188 7 7 0.000001637 0.000001064 0.000000302 8 7 -0.000007008 -0.000001664 -0.000002028 9 7 -0.000002826 0.000003304 -0.000002642 10 6 -0.000000924 -0.000003186 0.000004850 11 6 0.000000007 -0.000006795 0.000004148 12 6 -0.000000415 -0.000011590 -0.000003069 13 6 -0.000005070 0.000011248 -0.000002160 14 6 0.000002926 -0.000005079 0.000002533 15 6 0.000002958 0.000003870 0.000002948 16 6 0.000011759 0.000000746 -0.000001000 17 6 -0.000001254 0.000003509 0.000000772 18 6 0.000000207 -0.000002830 0.000002078 19 6 0.000004590 -0.000007727 0.000004917 20 6 0.000000947 -0.000000778 0.000000669 21 6 0.000000040 -0.000001233 -0.000006735 22 6 0.000004233 -0.000001958 -0.000003271 23 6 -0.000004222 0.000003240 -0.000000683 24 6 -0.000001755 0.000000837 0.000001871 25 6 -0.000003595 0.000001725 0.000002276 26 6 0.000000839 -0.000002327 0.000001980 27 6 0.000003181 -0.000000120 -0.000001915 28 6 -0.000006562 0.000000425 0.000007828 29 6 0.000003553 0.000002340 -0.000002527 30 6 0.000001934 -0.000000155 -0.000001298 31 6 -0.000003920 -0.000001708 0.000004186 32 1 0.000000393 0.000001772 0.000000245 33 1 -0.000000788 0.000001860 0.000000325 34 1 -0.000003916 0.000003118 -0.000000091 35 1 0.000000937 0.000000567 -0.000001663 36 1 -0.000000171 -0.000000261 0.000000191 37 1 -0.000001384 -0.000000704 0.000000178 38 1 -0.000000114 -0.000000930 -0.000000339 39 1 -0.000000552 -0.000000070 0.000000637 40 1 -0.000000352 -0.000000062 -0.000001078 41 1 0.000000344 0.000000788 -0.000000607 42 1 -0.000000158 0.000000683 0.000000968 43 1 0.000000053 0.000000401 -0.000000411 44 1 -0.000001596 0.000001838 -0.000002693 45 1 0.000002005 0.000000952 0.000001852 46 1 -0.000000507 0.000000312 -0.000000918 47 1 -0.000001451 -0.000001679 -0.000000382 48 1 0.000000866 0.000000335 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011759 RMS 0.000003273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009027 RMS 0.000001949 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= -2.46D-08 DEPred=-2.56D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.13D-03 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00276 0.00336 0.00776 0.00972 Eigenvalues --- 0.01043 0.01117 0.01286 0.01546 0.01639 Eigenvalues --- 0.01811 0.01882 0.02005 0.02103 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 --- 0.02268 0.02273 0.02291 0.02298 0.02304 Eigenvalues --- 0.02386 0.02470 0.02517 0.02562 0.03185 Eigenvalues --- 0.04338 0.04408 0.04605 0.05100 0.05430 Eigenvalues --- 0.05513 0.05612 0.05863 0.06020 0.06574 Eigenvalues --- 0.06992 0.08174 0.08337 0.09564 0.12689 Eigenvalues --- 0.15069 0.15699 0.15972 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16014 0.16023 0.16087 0.16714 0.17079 Eigenvalues --- 0.18713 0.19156 0.20407 0.22021 0.22289 Eigenvalues --- 0.22326 0.22953 0.23059 0.23481 0.23605 Eigenvalues --- 0.24008 0.24387 0.24743 0.24846 0.24990 Eigenvalues --- 0.24994 0.25053 0.25171 0.25849 0.25915 Eigenvalues --- 0.26703 0.27837 0.28855 0.29567 0.30408 Eigenvalues --- 0.30783 0.32464 0.33246 0.34525 0.34657 Eigenvalues --- 0.34702 0.34735 0.34987 0.35044 0.35435 Eigenvalues --- 0.35498 0.35530 0.35534 0.35580 0.35621 Eigenvalues --- 0.35668 0.35839 0.35934 0.36100 0.36278 Eigenvalues --- 0.38054 0.39516 0.40450 0.42198 0.42786 Eigenvalues --- 0.43358 0.43562 0.45395 0.46088 0.46871 Eigenvalues --- 0.46999 0.47073 0.47251 0.47292 0.47636 Eigenvalues --- 0.48075 0.48561 0.48955 0.50731 0.52380 Eigenvalues --- 0.52576 0.53110 0.53931 0.55900 0.60137 Eigenvalues --- 0.64428 0.65540 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.02132060D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09427 0.07182 -0.06151 -0.11566 -0.01747 RFO-DIIS coefs: -0.00081 0.02788 0.00788 -0.00453 -0.00187 Iteration 1 RMS(Cart)= 0.00021960 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 3.28126 0.00000 0.00001 0.00000 0.00001 3.28128 R2 3.24892 -0.00000 -0.00000 -0.00001 -0.00001 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00001 2.56664 R4 2.53962 0.00000 0.00000 0.00001 0.00001 2.53963 R5 2.65492 -0.00000 0.00002 -0.00002 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55511 0.00001 -0.00001 0.00003 0.00002 2.55513 R8 2.54198 -0.00000 0.00001 -0.00002 -0.00001 2.54197 R9 2.73433 0.00000 0.00001 0.00001 0.00001 2.73434 R10 2.48932 -0.00000 -0.00001 -0.00000 -0.00001 2.48932 R11 2.56707 0.00000 0.00001 -0.00000 0.00001 2.56708 R12 2.48957 0.00000 -0.00002 0.00002 0.00001 2.48957 R13 2.45609 -0.00000 0.00000 -0.00001 -0.00001 2.45608 R14 2.61060 0.00000 -0.00001 0.00001 0.00000 2.61060 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00001 0.00001 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00001 0.00000 2.04176 R18 2.93291 -0.00000 -0.00000 -0.00001 -0.00001 2.93290 R19 2.05992 0.00000 -0.00000 0.00001 0.00000 2.05993 R20 2.05882 0.00000 -0.00000 0.00000 0.00000 2.05882 R21 2.95471 -0.00000 0.00001 -0.00001 0.00000 2.95472 R22 2.88270 -0.00000 -0.00001 -0.00000 -0.00002 2.88268 R23 2.90089 -0.00000 -0.00001 -0.00001 -0.00002 2.90087 R24 2.84728 0.00000 -0.00002 0.00002 0.00000 2.84728 R25 2.06373 0.00000 -0.00001 0.00000 -0.00000 2.06373 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06369 0.00000 0.00000 0.00001 0.00001 2.06370 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 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78498 -0.00000 0.00001 -0.00001 -0.00000 2.78497 R32 2.71096 0.00000 -0.00000 0.00001 0.00001 2.71096 R33 2.64307 -0.00001 -0.00000 -0.00001 -0.00001 2.64306 R34 2.64145 -0.00000 0.00000 -0.00001 -0.00001 2.64144 R35 2.61456 0.00000 0.00001 0.00000 0.00001 2.61457 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64154 -0.00000 -0.00000 -0.00001 -0.00001 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00001 -0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63119 0.00000 0.00000 0.00000 0.00000 2.63119 R44 2.63159 0.00000 -0.00001 0.00001 0.00000 2.63159 R45 2.61522 -0.00000 -0.00001 -0.00001 -0.00001 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61161 0.00000 0.00001 0.00000 0.00001 2.61162 R51 2.04733 0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.56157 0.00000 -0.00002 0.00003 0.00001 1.56158 A2 1.86852 -0.00001 0.00005 -0.00010 -0.00004 1.86847 A3 1.90968 -0.00000 0.00003 -0.00004 -0.00001 1.90967 A4 2.10828 -0.00000 -0.00005 0.00003 -0.00002 2.10826 A5 2.26475 0.00000 0.00002 0.00001 0.00003 2.26478 A6 1.79006 0.00000 -0.00005 0.00006 0.00001 1.79007 A7 1.78760 0.00000 -0.00004 0.00004 0.00000 1.78761 A8 1.96152 0.00000 -0.00001 0.00002 0.00001 1.96153 A9 2.00801 -0.00000 0.00006 -0.00007 -0.00001 2.00800 A10 2.12412 0.00000 -0.00003 0.00005 0.00002 2.12413 A11 2.15104 -0.00000 -0.00003 0.00002 -0.00001 2.15103 A12 1.92942 0.00000 0.00001 0.00000 0.00001 1.92943 A13 2.14562 -0.00000 -0.00001 -0.00000 -0.00001 2.14561 A14 2.20813 -0.00000 -0.00000 0.00000 0.00000 2.20813 A15 1.96767 0.00001 0.00001 0.00001 0.00002 1.96769 A16 1.90165 -0.00000 0.00001 -0.00001 0.00000 1.90165 A17 1.85365 -0.00000 -0.00002 -0.00002 -0.00004 1.85361 A18 1.92470 -0.00000 0.00001 -0.00001 -0.00000 1.92470 A19 1.91611 -0.00000 -0.00001 0.00002 0.00001 1.91612 A20 1.89771 0.00000 -0.00000 0.00001 0.00001 1.89772 A21 1.91782 0.00000 -0.00001 0.00001 0.00000 1.91782 A22 1.92455 -0.00000 -0.00001 -0.00004 -0.00005 1.92450 A23 1.86744 -0.00000 0.00002 -0.00004 -0.00002 1.86742 A24 1.91333 -0.00000 -0.00000 0.00001 0.00001 1.91333 A25 1.91291 0.00000 -0.00000 0.00004 0.00003 1.91294 A26 1.92735 0.00000 0.00001 0.00002 0.00003 1.92738 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94604 A28 1.93345 0.00000 -0.00007 0.00007 -0.00000 1.93344 A29 1.88255 -0.00000 0.00004 -0.00005 -0.00001 1.88254 A30 1.90850 -0.00000 0.00002 -0.00001 0.00001 1.90852 A31 1.90260 0.00000 0.00001 -0.00001 -0.00001 1.90260 A32 1.88945 0.00000 -0.00000 0.00001 0.00000 1.88946 A33 1.92172 0.00000 0.00003 -0.00001 0.00002 1.92174 A34 1.92795 0.00000 -0.00001 0.00001 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00002 0.00001 -0.00002 1.93307 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89432 -0.00000 0.00001 -0.00000 0.00000 1.89432 A38 1.88885 -0.00000 -0.00001 0.00000 -0.00000 1.88884 A39 1.98299 -0.00000 0.00002 -0.00003 -0.00001 1.98297 A40 2.13823 -0.00000 -0.00001 -0.00002 -0.00003 2.13820 A41 2.16162 0.00001 -0.00001 0.00005 0.00004 2.16166 A42 1.92837 -0.00000 0.00002 -0.00002 -0.00000 1.92837 A43 2.11096 0.00000 -0.00001 0.00001 0.00000 2.11096 A44 2.24361 0.00000 -0.00001 0.00001 -0.00000 2.24361 A45 1.99025 0.00000 -0.00001 0.00001 -0.00000 1.99025 A46 2.08596 -0.00000 0.00001 -0.00001 -0.00000 2.08596 A47 2.20688 0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.11339 0.00000 0.00001 0.00000 0.00001 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07605 -0.00000 -0.00001 0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09710 0.00000 -0.00000 0.00000 0.00000 2.09710 A53 2.07797 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A54 2.09046 0.00000 -0.00000 0.00001 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09356 A58 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09611 A59 2.09352 -0.00000 0.00000 -0.00001 -0.00001 2.09351 A60 2.09131 0.00000 -0.00000 0.00001 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 0.00000 2.10701 A64 2.08259 -0.00000 -0.00001 0.00000 -0.00001 2.08258 A65 2.09357 0.00000 0.00001 -0.00000 0.00000 2.09357 A66 2.10486 -0.00000 -0.00000 -0.00001 -0.00002 2.10484 A67 2.13560 0.00001 -0.00000 0.00002 0.00002 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A70 2.08935 0.00000 0.00001 0.00000 0.00001 2.08936 A71 2.10185 -0.00000 -0.00001 -0.00000 -0.00001 2.10184 A72 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 A73 2.07430 -0.00000 0.00001 -0.00001 -0.00000 2.07429 A74 2.13905 0.00000 -0.00000 0.00001 0.00001 2.13906 A75 2.06263 -0.00000 0.00000 -0.00001 -0.00001 2.06262 A76 2.09713 0.00000 -0.00000 0.00001 0.00001 2.09713 A77 2.12343 0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07887 0.00000 -0.00000 0.00001 0.00001 2.07888 A79 2.12369 -0.00000 -0.00000 -0.00001 -0.00001 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08063 A81 2.07887 0.00000 -0.00000 0.00002 0.00001 2.07888 A82 2.05308 -0.00000 0.00000 -0.00001 -0.00001 2.05307 A83 2.15123 -0.00000 -0.00000 -0.00001 -0.00001 2.15123 A84 3.14027 -0.00000 -0.00002 0.00001 -0.00001 3.14026 A85 3.14344 -0.00000 -0.00005 -0.00002 -0.00006 3.14337 D1 -0.00047 0.00000 0.00000 0.00006 0.00006 -0.00040 D2 3.11396 0.00000 0.00004 -0.00002 0.00002 3.11399 D3 0.00714 -0.00000 -0.00002 -0.00004 -0.00005 0.00709 D4 -3.11269 -0.00000 -0.00001 -0.00002 -0.00003 -3.11273 D5 1.23110 -0.00000 -0.00009 -0.00003 -0.00011 1.23099 D6 -0.87988 0.00000 -0.00007 -0.00002 -0.00009 -0.87997 D7 -2.97654 0.00000 -0.00008 0.00000 -0.00008 -2.97663 D8 0.00202 0.00000 0.00002 0.00001 0.00003 0.00205 D9 3.11385 -0.00000 -0.00001 -0.00005 -0.00006 3.11380 D10 -0.00322 -0.00000 -0.00002 -0.00001 -0.00003 -0.00324 D11 -3.13771 0.00000 0.00002 -0.00001 0.00002 -3.13769 D12 -3.11156 0.00000 0.00001 0.00006 0.00007 -3.11149 D13 0.03713 0.00000 0.00005 0.00006 0.00011 0.03725 D14 -1.57853 0.00000 0.00006 0.00002 0.00008 -1.57845 D15 2.56190 0.00000 0.00004 0.00004 0.00007 2.56197 D16 0.52050 0.00000 0.00004 0.00004 0.00008 0.52058 D17 1.52655 -0.00000 0.00003 -0.00005 -0.00003 1.52652 D18 -0.61620 -0.00000 0.00000 -0.00004 -0.00004 -0.61624 D19 -2.65760 0.00000 0.00001 -0.00004 -0.00003 -2.65763 D20 -0.00024 -0.00000 -0.00002 -0.00001 -0.00003 -0.00027 D21 3.13428 -0.00000 0.00000 -0.00002 -0.00002 3.13426 D22 -0.00161 0.00000 0.00001 -0.00000 0.00001 -0.00160 D23 -3.13600 0.00000 -0.00001 0.00002 0.00000 -3.13600 D24 0.00283 0.00000 0.00000 0.00001 0.00001 0.00284 D25 3.13701 -0.00000 -0.00004 0.00000 -0.00003 3.13697 D26 -0.00635 -0.00000 0.00002 -0.00006 -0.00005 -0.00639 D27 -3.12036 -0.00000 -0.00002 0.00001 -0.00001 -3.12037 D28 0.01218 -0.00000 -0.00003 0.00004 0.00001 0.01219 D29 3.14023 0.00000 0.00000 0.00002 0.00002 3.14025 D30 0.90264 -0.00000 -0.00020 -0.00001 -0.00021 0.90243 D31 3.02037 -0.00000 -0.00022 -0.00005 -0.00027 3.02009 D32 -1.14476 -0.00000 -0.00021 0.00001 -0.00021 -1.14496 D33 3.03245 0.00000 -0.00017 -0.00002 -0.00020 3.03225 D34 -1.13301 -0.00000 -0.00020 -0.00006 -0.00026 -1.13327 D35 0.98505 0.00000 -0.00019 -0.00000 -0.00019 0.98486 D36 -1.16013 0.00000 -0.00018 -0.00000 -0.00018 -1.16031 D37 0.95760 -0.00000 -0.00020 -0.00004 -0.00024 0.95736 D38 3.07566 0.00000 -0.00019 0.00002 -0.00017 3.07549 D39 -1.04445 0.00000 0.00001 -0.00000 0.00001 -1.04444 D40 1.08535 -0.00000 -0.00001 0.00003 0.00002 1.08537 D41 -3.13283 0.00000 -0.00003 0.00005 0.00002 -3.13281 D42 3.12507 0.00000 0.00003 0.00000 0.00004 3.12511 D43 -1.02831 0.00000 0.00001 0.00003 0.00005 -1.02826 D44 1.03669 0.00000 -0.00000 0.00005 0.00005 1.03674 D45 1.01573 -0.00000 0.00004 -0.00007 -0.00003 1.01570 D46 -3.13766 -0.00000 0.00002 -0.00003 -0.00002 -3.13768 D47 -1.07266 -0.00000 -0.00000 -0.00002 -0.00002 -1.07268 D48 -0.01561 -0.00000 0.00001 -0.00003 -0.00002 -0.01563 D49 -3.13908 -0.00000 0.00004 -0.00005 -0.00000 -3.13909 D50 2.06311 0.00000 0.00000 -0.00002 -0.00001 2.06310 D51 -1.06036 0.00000 0.00004 -0.00004 0.00000 -1.06036 D52 -2.11048 0.00000 0.00000 0.00004 0.00004 -2.11044 D53 1.04923 0.00000 0.00004 0.00002 0.00006 1.04929 D54 0.99919 0.00000 0.00003 0.00004 0.00008 0.99927 D55 3.09455 0.00000 0.00005 0.00004 0.00009 3.09464 D56 -1.09611 0.00000 0.00002 0.00005 0.00007 -1.09604 D57 -1.14494 -0.00000 0.00011 -0.00003 0.00007 -1.14487 D58 0.95042 0.00000 0.00012 -0.00004 0.00008 0.95050 D59 3.04294 0.00000 0.00009 -0.00003 0.00007 3.04301 D60 3.07567 -0.00000 0.00009 -0.00003 0.00006 3.07573 D61 -1.11216 -0.00000 0.00011 -0.00003 0.00008 -1.11208 D62 0.98037 -0.00000 0.00008 -0.00002 0.00006 0.98043 D63 2.38023 -0.00000 -0.00000 -0.00001 -0.00001 2.38022 D64 -0.79134 -0.00000 0.00004 -0.00009 -0.00005 -0.79138 D65 -1.75134 0.00000 -0.00003 0.00003 -0.00000 -1.75134 D66 1.36028 -0.00000 0.00001 -0.00006 -0.00004 1.36024 D67 0.31943 0.00000 -0.00001 0.00001 0.00000 0.31943 D68 -2.85214 -0.00000 0.00004 -0.00008 -0.00004 -2.85218 D69 -0.01227 0.00000 0.00003 0.00001 0.00004 -0.01223 D70 -3.13921 0.00000 -0.00000 0.00003 0.00002 -3.13919 D71 3.10546 0.00000 0.00002 -0.00000 0.00002 3.10548 D72 -0.02148 -0.00000 -0.00001 0.00001 -0.00000 -0.02148 D73 2.84620 0.00000 0.00001 0.00007 0.00008 2.84628 D74 -0.29841 0.00000 0.00002 0.00006 0.00008 -0.29833 D75 -0.31077 0.00000 0.00005 0.00005 0.00010 -0.31067 D76 2.82780 0.00000 0.00006 0.00005 0.00010 2.82790 D77 3.12711 0.00000 0.00001 0.00000 0.00002 3.12713 D78 -0.03327 0.00000 0.00002 0.00000 0.00002 -0.03326 D79 -0.01149 0.00000 0.00000 0.00001 0.00001 -0.01147 D80 3.11131 0.00000 0.00001 0.00001 0.00002 3.11133 D81 -3.13024 -0.00000 -0.00001 -0.00000 -0.00001 -3.13025 D82 0.00463 -0.00000 -0.00001 -0.00001 -0.00001 0.00462 D83 0.00839 -0.00000 -0.00000 -0.00001 -0.00001 0.00838 D84 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D85 0.00652 -0.00000 -0.00000 -0.00001 -0.00001 0.00651 D86 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D87 -3.11648 -0.00000 -0.00000 -0.00001 -0.00001 -3.11649 D88 0.01586 -0.00000 -0.00001 -0.00000 -0.00001 0.01586 D89 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14025 D90 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D91 0.00786 0.00000 -0.00001 -0.00000 -0.00001 0.00785 D92 -3.13073 -0.00000 -0.00000 -0.00000 -0.00001 -3.13074 D93 3.13989 -0.00000 0.00001 -0.00000 0.00001 3.13990 D94 0.00097 0.00000 0.00001 0.00000 0.00001 0.00098 D95 -0.00471 -0.00000 0.00001 0.00000 0.00001 -0.00470 D96 3.13955 0.00000 -0.00000 0.00001 0.00001 3.13956 D97 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D98 -3.13522 0.00000 -0.00001 0.00001 0.00000 -3.13522 D99 3.13852 -0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00369 -0.00000 0.00000 -0.00000 0.00000 0.00369 D101 -3.12507 0.00000 0.00002 0.00000 0.00002 -3.12505 D102 0.01318 0.00000 0.00003 -0.00001 0.00002 0.01320 D103 -0.00066 0.00000 -0.00002 0.00002 0.00001 -0.00066 D104 3.13759 0.00000 -0.00000 0.00001 0.00001 3.13760 D105 -0.01396 0.00000 -0.00000 0.00001 0.00001 -0.01395 D106 3.12434 -0.00000 -0.00001 -0.00001 -0.00002 3.12432 D107 -3.13804 0.00000 0.00003 -0.00001 0.00002 -3.13802 D108 0.00026 -0.00000 0.00002 -0.00003 -0.00000 0.00026 D109 -3.14108 -0.00000 0.00001 -0.00002 -0.00001 -3.14109 D110 0.00064 0.00000 -0.00001 0.00001 -0.00000 0.00064 D111 0.00388 -0.00000 -0.00001 -0.00001 -0.00001 0.00387 D112 -3.13758 0.00000 -0.00002 0.00002 -0.00000 -3.13758 D113 3.14155 -0.00000 0.00001 -0.00001 0.00000 3.14155 D114 -0.00078 0.00000 -0.00001 0.00002 0.00001 -0.00077 D115 -0.00018 -0.00000 0.00003 -0.00003 -0.00001 -0.00019 D116 3.14068 -0.00000 0.00001 -0.00000 0.00000 3.14068 D117 -0.00023 0.00000 -0.00002 0.00003 0.00001 -0.00022 D118 -3.14104 0.00000 -0.00003 0.00003 0.00000 -3.14104 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00001 0.00130 D121 3.13854 -0.00000 -0.00001 -0.00002 -0.00003 3.13851 D122 0.00019 -0.00000 -0.00001 0.00000 -0.00001 0.00019 D123 -0.00382 -0.00000 -0.00001 -0.00002 -0.00002 -0.00385 D124 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001262 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-4.125968D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928144 6.666739 2 9 0 -2.010811 10.807667 2.820694 3 9 0 2.349039 9.406456 -0.071937 4 8 0 1.087281 8.425807 4.448248 5 7 0 1.127501 11.186726 5.096802 6 7 0 2.119045 10.907584 5.972666 7 7 0 2.735389 12.581923 4.589676 8 7 0 -0.487328 7.382530 6.488892 9 7 0 3.761518 4.252859 11.999781 10 6 0 3.055818 11.767400 5.628539 11 6 0 1.517550 12.184056 4.282784 12 6 0 -0.104866 10.428544 5.106711 13 6 0 -0.056410 9.192578 4.169258 14 6 0 -1.346853 8.332214 4.367434 15 6 0 -1.354396 7.107813 3.441562 16 6 0 -1.471169 7.876878 5.798311 17 6 0 -2.190543 7.235566 8.031476 18 6 0 -0.870953 7.018620 7.765163 19 6 0 2.982015 4.723895 11.286254 20 6 0 0.123646 6.437378 8.684321 21 6 0 -0.112309 6.380664 10.061756 22 6 0 0.818557 5.818163 10.916945 23 6 0 2.013450 5.306476 10.402792 24 6 0 2.264219 5.366434 9.029813 25 6 0 1.324578 5.928113 8.182091 26 6 0 0.058678 9.653811 2.719770 27 6 0 1.168837 9.310403 1.952759 28 6 0 1.266857 9.753522 0.645377 29 6 0 0.295513 10.538360 0.050587 30 6 0 -0.817160 10.888823 0.804653 31 6 0 -0.912095 10.444217 2.109744 32 1 0 4.002290 11.814408 6.148242 33 1 0 0.888779 12.583470 3.500163 34 1 0 0.945291 8.005962 5.317305 35 1 0 -2.208143 8.961191 4.132480 36 1 0 -2.740474 7.011437 8.932556 37 1 0 -1.024574 6.795162 10.475517 38 1 0 0.629902 5.780032 11.983437 39 1 0 3.191976 4.970965 8.632995 40 1 0 1.514213 5.970319 7.116829 41 1 0 1.950835 8.701077 2.384531 42 1 0 0.412445 10.864286 -0.975686 43 1 0 -1.611996 11.500809 0.395428 44 1 0 -0.927167 11.085626 4.823326 45 1 0 -0.254453 10.104924 6.136208 46 1 0 -0.464683 6.500650 3.615355 47 1 0 -2.238521 6.494242 3.627170 48 1 0 -1.365775 7.414826 2.394445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900129 0.000000 3 F 8.713717 5.416548 0.000000 4 O 4.654308 4.233246 4.794348 0.000000 5 N 5.468507 3.895299 5.601551 2.836356 0.000000 6 N 5.941120 5.196212 6.232456 3.089920 1.352116 7 N 7.652964 5.366908 5.653627 4.473205 2.188391 8 N 2.551936 5.244831 7.428710 2.780656 4.360905 9 N 9.344247 12.670475 13.201554 9.032757 10.132506 10 C 7.223245 5.871611 6.210397 4.053945 2.082867 11 C 6.630926 4.059740 5.231638 3.786417 1.345151 12 C 4.113035 3.000373 5.821057 2.421930 1.446950 13 C 4.043262 2.871729 4.880539 1.404921 2.497720 14 C 2.845587 2.993512 5.875511 2.437273 3.847420 15 C 3.701014 3.808579 5.598559 2.951662 5.053430 16 C 1.736376 4.212712 7.168920 2.944429 4.266180 17 C 1.719251 6.320164 9.538652 5.000033 5.935772 18 C 2.540898 6.332767 8.802854 4.100827 5.337328 19 C 8.190243 11.558819 12.301851 8.003280 9.138748 20 C 3.985954 7.618232 9.509987 4.777735 6.036085 21 C 4.702080 8.696876 10.858424 6.093693 7.020408 22 C 6.074456 9.922185 11.660778 6.979689 7.924076 23 C 6.760542 10.195391 11.253551 6.785618 7.969679 24 C 6.291613 9.297100 9.958455 5.633443 7.115933 25 C 4.977284 7.979941 9.015396 4.498485 6.100070 26 C 5.268114 2.371573 3.619470 2.356619 3.023655 27 C 6.426082 3.620120 2.345527 2.648892 3.661598 28 C 7.587677 4.072633 1.343916 4.031985 4.678533 29 C 7.827884 3.614574 2.348017 4.942590 5.155275 30 C 6.912396 2.344315 3.604252 4.792612 4.721546 31 C 5.598917 1.358206 4.058531 3.679685 3.692395 32 H 8.002446 6.945754 6.871834 4.782246 3.124728 33 H 6.827853 3.467388 4.998567 4.269009 2.134746 34 H 4.145733 4.777150 5.742457 0.975546 3.193600 35 H 2.841837 2.273587 6.216373 3.353531 4.124251 36 H 2.455355 7.231779 10.616974 6.063099 6.863474 37 H 4.426095 8.698803 11.377561 6.591427 7.269652 38 H 6.772671 10.779905 12.705842 7.999275 8.769589 39 H 7.115415 9.742635 9.806119 5.820462 7.443279 40 H 4.917198 7.367667 8.011387 3.651440 5.607223 41 H 6.571740 4.508060 2.586573 2.253980 3.769979 42 H 8.859736 4.504206 2.586973 5.985035 6.122939 43 H 7.344934 2.553705 4.504947 5.759087 5.450358 44 H 4.190106 2.293923 6.125090 3.357577 2.075252 45 H 3.523526 3.817234 6.768094 2.732928 2.039720 46 H 4.200579 4.644609 5.473286 2.609316 5.166144 47 H 3.440326 4.394075 6.573438 3.932693 5.958970 48 H 4.593698 3.479817 4.883592 3.355246 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257421 0.000000 8 N 4.414258 6.405202 0.000000 9 N 9.127388 11.195352 7.630035 0.000000 10 C 1.317289 1.358440 5.702734 9.877199 0.000000 11 C 2.201562 1.317426 5.651646 11.291206 2.085888 12 C 2.434160 3.601585 3.366735 10.030076 3.471997 13 C 3.305469 4.411184 2.973662 10.014713 4.294784 14 C 4.606707 5.896958 2.478158 10.049344 5.724893 15 C 5.736683 6.928953 3.180172 10.371425 6.778245 16 C 4.701618 6.425992 1.299702 8.886662 5.971482 17 C 6.024530 8.043278 2.302631 7.750549 7.337297 18 C 5.222756 7.351174 1.381473 6.858660 6.521932 19 C 8.198594 10.327321 6.489942 1.156988 9.034718 20 C 5.596198 7.832161 2.467085 5.385027 6.807684 21 C 6.495583 8.746922 3.729575 4.825975 7.662073 22 C 7.213832 9.458172 4.874446 3.504815 8.268373 23 C 7.142099 9.340537 5.087485 2.591568 8.100837 24 C 6.330211 8.485287 4.253461 3.507516 7.291615 25 C 5.505258 7.692139 2.874935 4.829069 6.604172 26 C 4.049492 4.385792 4.434311 11.357813 4.680923 27 C 4.428717 4.484447 5.199623 11.543111 4.807171 28 C 5.517073 5.070891 6.545643 12.860914 5.664626 29 C 6.207464 5.543688 7.212757 13.939295 6.343766 30 C 5.943905 5.460183 6.686813 13.796058 6.248339 31 C 4.932005 4.901427 5.360158 12.569344 5.465991 32 H 2.097563 2.150173 6.317773 9.564283 1.080791 33 H 3.230390 2.144064 6.154344 12.243171 3.145157 34 H 3.197907 4.967224 1.952864 8.165318 4.324304 35 H 5.089134 6.144692 3.317537 10.940734 6.149983 36 H 6.896074 8.937337 3.344529 7.700229 8.193455 37 H 6.860760 9.070118 4.065318 5.629685 8.053939 38 H 8.039821 10.264818 5.831486 3.484184 9.061919 39 H 6.593329 8.630387 4.893884 3.489313 7.432148 40 H 5.104069 7.182693 2.528796 5.642985 6.180428 41 H 4.215647 4.532014 4.952675 10.747942 4.598577 42 H 7.154995 6.270535 8.285659 14.942891 7.170692 43 H 6.736331 6.136797 7.440121 14.699267 7.017479 44 H 3.260688 3.963308 4.084176 10.962298 4.120358 45 H 2.510877 4.179287 2.755003 9.206312 3.738910 46 H 5.626156 6.940580 3.005901 9.654633 6.647217 47 H 6.630786 7.919979 3.470618 10.541579 7.735742 48 H 6.094833 6.952516 4.187745 11.337974 6.996767 11 12 13 14 15 11 C 0.000000 12 C 2.528421 0.000000 13 C 3.382185 1.552023 0.000000 14 C 4.800902 2.546303 1.563568 0.000000 15 C 5.892705 3.919349 2.561358 1.535074 0.000000 16 C 5.457202 2.975919 2.527138 1.506716 2.481806 17 C 7.231197 4.806185 4.827127 3.916587 4.667202 18 C 6.671854 4.391109 4.280199 3.673768 4.351459 19 C 10.336694 8.958716 8.936038 8.923516 9.275058 20 C 7.371621 5.364785 5.292385 4.938449 5.488225 21 C 8.350588 6.398270 6.529281 6.144750 6.774843 22 C 9.220915 7.474432 7.594966 7.342039 7.890898 23 C 9.219627 7.666245 7.631714 7.541371 7.940146 24 C 8.340969 6.828488 6.606791 6.601020 6.881520 25 C 7.374188 5.635171 5.354128 5.240979 5.571464 26 C 3.312621 2.514844 1.525449 2.537111 2.999978 27 C 3.715979 3.580498 2.535346 3.621630 3.665329 28 C 4.381903 4.716013 3.805711 4.765009 4.657187 29 C 4.702465 5.073140 4.347232 5.118556 5.097996 30 C 4.384735 4.384852 3.844029 4.417040 4.640900 31 C 3.694904 3.103816 2.557420 3.121976 3.619525 32 H 3.128978 4.458042 5.221438 6.626484 7.627073 33 H 1.080454 2.865665 3.583186 4.880921 5.917608 34 H 4.342141 2.648789 1.931184 2.502522 3.100587 35 H 4.928514 2.743360 2.164452 1.092079 2.154359 36 H 8.155191 5.767161 5.886474 4.952471 5.664054 37 H 8.593749 6.547626 6.815705 6.306748 7.048620 38 H 10.054825 8.332942 8.554407 8.271922 8.869277 39 H 8.588174 7.286221 6.949747 7.077710 7.224029 40 H 6.829520 5.151481 4.640903 4.617729 4.798999 41 H 3.990268 3.823651 2.730542 3.865581 3.818424 42 H 5.533042 6.119888 5.429998 6.168910 6.061757 43 H 5.037105 5.061361 4.689304 5.087939 5.351981 44 H 2.734113 1.090066 2.183953 2.822277 4.232586 45 H 3.301207 1.089482 2.177266 2.732105 4.177758 46 H 6.056056 4.216866 2.778484 2.167597 1.091073 47 H 6.849226 4.713837 3.512334 2.172834 1.092061 48 H 5.884297 4.246030 2.832808 2.175924 1.091257 16 17 18 19 20 16 C 0.000000 17 C 2.432243 0.000000 18 C 2.228311 1.363563 0.000000 19 C 7.738841 6.607376 5.701684 0.000000 20 C 3.597867 2.533531 1.473744 4.228043 0.000000 21 C 4.718275 3.028523 2.501373 3.717407 1.398649 22 C 5.973404 4.403367 3.772170 2.452419 2.418871 23 C 6.320663 5.197893 4.267120 1.434581 2.793465 24 C 5.540583 4.933076 3.762761 2.453490 2.418334 25 C 4.158881 3.753425 2.486643 3.719282 1.397792 26 C 3.869798 6.254688 5.767533 10.307017 6.776837 27 C 4.879846 7.248530 6.572447 10.556410 7.393282 28 C 6.129544 8.535115 7.920939 11.893997 8.770881 29 C 6.575788 8.987965 8.559433 12.933116 9.559756 30 C 5.868234 8.213370 7.964300 12.739860 9.098882 31 C 4.528722 6.855420 6.612123 11.493237 7.768692 32 H 6.751692 7.928654 7.025846 8.815639 7.098452 33 H 5.744811 7.656050 7.228723 11.259563 8.076842 34 H 2.467247 4.218257 3.203997 7.109751 3.804255 35 H 2.119872 4.263832 4.331056 9.801474 5.703168 36 H 3.490503 1.079167 2.204079 6.596940 2.931612 37 H 4.821391 2.743497 2.723885 4.582596 2.157498 38 H 6.860543 5.068677 4.645482 2.670940 3.401848 39 H 6.182611 5.870413 4.631784 2.672996 3.401125 40 H 3.779677 4.020280 2.684826 4.592616 2.146824 41 H 4.903398 7.154490 6.304313 9.804182 6.939042 42 H 7.639348 10.053463 9.635284 13.952142 10.629988 43 H 6.507215 8.765629 8.657491 13.625035 9.866941 44 H 3.397440 5.168299 5.019771 9.875361 6.133327 45 H 2.561007 3.946353 3.543845 8.121155 4.481822 46 H 2.769894 4.798002 4.201697 8.595305 5.103386 47 H 2.685957 4.466518 4.389556 9.436615 5.581921 48 H 3.436700 5.699868 5.407998 10.257127 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782348 2.419766 1.396980 0.000000 25 C 2.408856 2.783446 2.406759 1.384572 0.000000 26 C 8.040366 9.082030 9.041531 7.941199 6.732034 27 C 8.716682 9.626789 9.388709 8.175540 7.090044 28 C 10.096854 11.008775 10.748989 9.515253 8.452168 29 C 10.847869 11.858818 11.725701 10.547564 9.403973 30 C 10.320576 11.430031 11.458588 10.375208 9.144522 31 C 8.965858 10.097639 10.184785 9.152060 7.891216 32 H 7.859458 8.296483 8.025575 7.273288 6.779023 33 H 9.084684 10.039072 10.092860 9.195351 8.148874 34 H 5.125420 6.013193 5.855798 4.742299 3.559258 35 H 6.797643 8.066505 8.396166 7.543750 6.170821 36 H 2.929201 4.245987 5.260065 5.269009 4.273340 37 H 1.084081 2.132256 3.383942 3.866197 3.395598 38 H 2.145808 1.083721 2.153346 3.400876 3.867135 39 H 3.866123 3.401071 2.152596 1.083786 2.146304 40 H 3.389182 3.866261 3.389319 2.141657 1.082833 41 H 8.281345 9.077188 8.707454 7.441628 6.457030 42 H 11.924905 12.925283 12.764099 11.565701 10.443307 43 H 11.040962 12.202556 12.315070 11.278661 10.015514 44 H 7.088146 8.241718 8.554312 7.783870 6.553747 45 H 5.412970 6.510231 6.809716 6.096716 4.911692 46 H 6.457140 7.444844 7.323694 6.168444 4.938050 47 H 6.777727 7.933702 8.086971 7.122863 5.810636 48 H 7.837623 8.941680 8.944156 7.835871 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392368 0.000000 28 C 2.402654 1.383911 0.000000 29 C 2.821889 2.426691 1.383204 0.000000 30 C 2.441316 2.784554 2.378530 1.389057 0.000000 31 C 1.392578 2.374964 2.714639 2.388997 1.382010 32 H 5.654615 5.648060 6.481618 7.249130 7.255188 33 H 3.143403 3.631234 4.037493 4.053889 3.612178 34 H 3.201355 3.615482 4.998428 5.879929 5.637477 35 H 2.759339 4.034492 4.986312 5.041588 4.089626 36 H 7.308632 8.323792 9.604950 10.027251 9.208478 37 H 8.336481 9.152862 10.518279 11.154968 10.503652 38 H 10.057235 10.647463 12.031041 12.850930 12.375741 39 H 8.167792 8.218843 9.506891 10.632173 10.600810 40 H 5.917839 6.159794 7.500233 8.501999 8.334899 41 H 2.144842 1.081308 2.144789 3.400440 3.865752 42 H 3.904715 3.400363 2.142816 1.083115 2.163824 43 H 3.406629 3.867323 3.376875 2.164213 1.083400 44 H 2.728906 3.973009 4.903417 4.957164 4.024993 45 H 3.460289 4.489795 5.708511 6.125774 5.418175 46 H 3.319398 3.650661 4.732883 5.439537 5.223060 47 H 4.010408 4.726997 5.639297 5.963905 5.412875 48 H 2.673566 3.195709 3.931856 4.243820 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506771 0.000000 33 H 3.122950 4.159054 0.000000 34 H 4.436599 4.953783 4.925320 0.000000 35 H 2.823220 7.125562 4.807459 3.501488 0.000000 36 H 7.853515 8.734175 8.586613 5.257754 5.208228 37 H 9.127672 8.317902 9.263962 5.652747 6.806367 38 H 11.028245 9.046336 10.877488 7.035024 8.933745 39 H 9.452655 7.325526 9.465777 5.025197 8.083182 40 H 7.139582 6.425112 7.563412 2.775932 5.630949 41 H 3.363096 5.297813 4.176790 3.177337 4.518859 42 H 3.383895 8.033684 4.818268 6.932220 6.048356 43 H 2.131931 8.044465 4.131030 6.555802 4.557479 44 H 2.788396 5.156168 2.700362 3.637917 2.575149 45 H 4.093900 4.587194 3.794589 2.552573 3.023235 46 H 4.244851 7.389546 6.232642 2.674065 3.059630 47 H 4.434444 8.579493 6.846520 3.908774 2.518352 48 H 3.076376 7.890718 5.746347 3.772741 2.474186 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.709955 2.457967 0.000000 39 H 6.280703 4.949936 4.294679 0.000000 40 H 4.741640 4.290290 4.949959 2.472318 0.000000 41 H 8.230425 8.828908 10.120098 7.382241 5.481088 42 H 11.088670 12.237354 13.922492 11.609642 9.521218 43 H 9.711358 11.139855 13.116225 11.557445 9.248607 44 H 6.064064 7.096819 9.046601 8.298795 6.114479 45 H 4.854845 5.511552 7.326450 6.668535 4.602690 46 H 5.806268 6.889269 8.470077 6.394357 4.056797 47 H 5.354116 6.961614 8.863698 7.541151 5.151236 48 H 6.693236 8.111974 9.929957 8.103398 5.716803 41 42 43 44 45 41 H 0.000000 42 H 4.282192 0.000000 43 H 4.948615 2.526554 0.000000 44 H 4.462811 5.955844 4.499738 0.000000 45 H 4.572654 7.183343 6.062010 1.771435 0.000000 46 H 3.491638 6.394398 6.056884 4.763936 4.403372 47 H 4.895404 6.878313 5.991861 4.922524 4.823776 48 H 3.557309 5.139905 4.555431 4.423416 4.740511 46 47 48 46 H 0.000000 47 H 1.773889 0.000000 48 H 1.771527 1.768833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306976 0.0724201 0.0654104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4911735241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000056 -0.000024 0.000026 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 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 0.000000355 0.000000649 0.000000608 2 9 0.000001159 -0.000001258 0.000001264 3 9 0.000000966 0.000000769 -0.000000412 4 8 0.000001563 -0.000002206 0.000002603 5 7 -0.000000077 0.000001706 -0.000000692 6 7 0.000000880 -0.000001076 0.000004115 7 7 -0.000001354 0.000000844 0.000000110 8 7 -0.000002629 0.000002011 -0.000002660 9 7 -0.000003085 0.000000629 -0.000002741 10 6 -0.000003714 -0.000001070 -0.000002300 11 6 -0.000000501 -0.000001589 0.000002583 12 6 0.000001744 -0.000001987 -0.000001281 13 6 -0.000001253 0.000001677 -0.000000496 14 6 0.000004917 0.000001751 0.000001448 15 6 -0.000001790 0.000000881 0.000000485 16 6 0.000000248 -0.000004926 0.000000781 17 6 -0.000001402 -0.000000532 -0.000000902 18 6 0.000000691 -0.000000519 0.000000272 19 6 0.000003228 -0.000001973 0.000003668 20 6 0.000000184 0.000000002 -0.000000730 21 6 0.000000423 -0.000001735 -0.000000256 22 6 -0.000001696 0.000000479 -0.000002712 23 6 -0.000000381 -0.000000559 -0.000000528 24 6 -0.000003003 0.000001257 -0.000001081 25 6 0.000001458 -0.000000440 0.000000156 26 6 -0.000000409 0.000002093 0.000000030 27 6 0.000003131 -0.000001038 -0.000000840 28 6 -0.000002272 0.000000955 0.000001957 29 6 0.000002297 0.000001151 -0.000001852 30 6 0.000001291 -0.000000270 0.000000947 31 6 -0.000000768 0.000001604 -0.000000109 32 1 -0.000000440 0.000000535 0.000000659 33 1 0.000000322 0.000001069 -0.000000478 34 1 0.000002393 -0.000001321 0.000000902 35 1 -0.000001533 0.000001822 -0.000001004 36 1 -0.000000563 -0.000000657 -0.000000486 37 1 -0.000000796 -0.000000684 0.000000560 38 1 -0.000000796 -0.000000771 0.000000409 39 1 0.000000626 -0.000000433 -0.000000376 40 1 0.000000587 -0.000000201 -0.000000289 41 1 -0.000000550 0.000001580 -0.000000051 42 1 0.000000297 0.000000623 0.000000790 43 1 -0.000000306 0.000000482 0.000000289 44 1 -0.000001014 0.000000841 -0.000001091 45 1 -0.000000749 0.000000245 0.000000980 46 1 0.000000785 0.000000752 -0.000000151 47 1 0.000000699 -0.000000513 -0.000000634 48 1 0.000000838 -0.000000650 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005804 RMS 0.000001211 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= -2.59D-09 DEPred=-4.13D-09 R= 6.27D-01 Trust test= 6.27D-01 RLast= 8.06D-04 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00295 0.00337 0.00781 0.00920 Eigenvalues --- 0.00988 0.01128 0.01272 0.01512 0.01641 Eigenvalues --- 0.01812 0.01884 0.02009 0.02110 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 0.02472 0.02525 0.02570 0.03182 Eigenvalues --- 0.04336 0.04572 0.04765 0.05114 0.05421 Eigenvalues --- 0.05551 0.05613 0.05921 0.06403 0.06544 Eigenvalues --- 0.06984 0.08284 0.08342 0.09534 0.12654 Eigenvalues --- 0.15509 0.15732 0.15970 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16022 0.16039 0.16211 0.16934 0.17297 Eigenvalues --- 0.18653 0.19290 0.20533 0.22018 0.22265 Eigenvalues --- 0.22319 0.22972 0.23396 0.23492 0.23681 Eigenvalues --- 0.23955 0.24398 0.24766 0.24869 0.24990 Eigenvalues --- 0.24994 0.25113 0.25171 0.25775 0.25885 Eigenvalues --- 0.27321 0.28761 0.29183 0.29607 0.30368 Eigenvalues --- 0.30825 0.32295 0.33323 0.34556 0.34691 Eigenvalues --- 0.34711 0.34790 0.34971 0.35058 0.35439 Eigenvalues --- 0.35493 0.35533 0.35561 0.35587 0.35627 Eigenvalues --- 0.35666 0.35884 0.35933 0.36096 0.36261 Eigenvalues --- 0.38299 0.39463 0.40401 0.42196 0.42781 Eigenvalues --- 0.43299 0.43541 0.46041 0.46088 0.46834 Eigenvalues --- 0.47062 0.47102 0.47191 0.47335 0.47870 Eigenvalues --- 0.48212 0.48567 0.49337 0.51018 0.52360 Eigenvalues --- 0.52537 0.53088 0.53955 0.55891 0.60043 Eigenvalues --- 0.65136 0.65519 1.30235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.13800612D-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: 0.82110 0.17890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53963 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00001 0.00000 0.00001 0.00001 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54197 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R10 2.48932 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45608 -0.00000 0.00000 -0.00001 -0.00001 2.45608 R14 2.61060 -0.00000 -0.00000 0.00000 -0.00000 2.61060 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93290 -0.00000 0.00000 -0.00001 -0.00001 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05882 0.00000 -0.00000 0.00000 0.00000 2.05882 R21 2.95472 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71096 0.00000 -0.00000 0.00001 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64144 0.00000 0.00000 -0.00000 -0.00000 2.64144 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63119 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 0.00000 1.56158 A2 1.86847 0.00000 0.00001 0.00001 0.00001 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00001 1.90967 A4 2.10826 0.00000 0.00000 -0.00000 0.00000 2.10827 A5 2.26478 -0.00000 -0.00000 -0.00000 -0.00001 2.26477 A6 1.79007 -0.00000 -0.00000 -0.00001 -0.00001 1.79006 A7 1.78761 -0.00000 -0.00000 -0.00001 -0.00001 1.78760 A8 1.96153 0.00000 -0.00000 0.00000 0.00000 1.96153 A9 2.00800 0.00000 0.00000 0.00001 0.00001 2.00801 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15103 -0.00000 0.00000 -0.00001 -0.00001 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14561 0.00000 0.00000 0.00000 0.00001 2.14561 A14 2.20813 -0.00000 -0.00000 -0.00001 -0.00001 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90165 -0.00000 -0.00000 -0.00001 -0.00001 1.90164 A17 1.85361 0.00000 0.00001 -0.00000 0.00001 1.85361 A18 1.92470 -0.00000 0.00000 -0.00001 -0.00001 1.92469 A19 1.91612 0.00000 -0.00000 0.00001 0.00001 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89773 A21 1.91782 0.00000 -0.00000 0.00001 0.00001 1.91783 A22 1.92450 0.00000 0.00001 -0.00000 0.00001 1.92451 A23 1.86742 0.00000 0.00000 0.00001 0.00001 1.86743 A24 1.91333 -0.00000 -0.00000 -0.00001 -0.00001 1.91332 A25 1.91294 -0.00000 -0.00001 -0.00000 -0.00001 1.91293 A26 1.92738 -0.00000 -0.00001 -0.00000 -0.00001 1.92737 A27 1.94604 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93344 0.00000 0.00000 0.00001 0.00001 1.93345 A29 1.88254 -0.00000 0.00000 -0.00001 -0.00001 1.88254 A30 1.90852 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 0.00000 0.00000 -0.00000 -0.00000 1.90259 A32 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92174 -0.00000 -0.00000 -0.00000 -0.00001 1.92173 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A36 1.89700 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-8.973435D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973876 7.928228 6.666773 2 9 0 -2.010762 10.807643 2.820759 3 9 0 2.349037 9.406443 -0.071948 4 8 0 1.087331 8.425791 4.448294 5 7 0 1.127494 11.186787 5.096739 6 7 0 2.119101 10.907708 5.972553 7 7 0 2.735284 12.582045 4.589481 8 7 0 -0.487323 7.382526 6.488922 9 7 0 3.761436 4.252688 11.999773 10 6 0 3.055812 11.767555 5.628339 11 6 0 1.517447 12.184115 4.282675 12 6 0 -0.104831 10.428542 5.106720 13 6 0 -0.056358 9.192568 4.169289 14 6 0 -1.346811 8.332220 4.367461 15 6 0 -1.354362 7.107814 3.441598 16 6 0 -1.471150 7.876889 5.798337 17 6 0 -2.190543 7.235618 8.031508 18 6 0 -0.870959 7.018635 7.765195 19 6 0 2.981952 4.723772 11.286258 20 6 0 0.123627 6.437364 8.684346 21 6 0 -0.112358 6.380579 10.061773 22 6 0 0.818494 5.818045 10.916953 23 6 0 2.013404 5.306395 10.402803 24 6 0 2.264202 5.366426 9.029832 25 6 0 1.324576 5.928137 8.182118 26 6 0 0.058725 9.653797 2.719799 27 6 0 1.168873 9.310388 1.952770 28 6 0 1.266869 9.753509 0.645387 29 6 0 0.295520 10.538353 0.050613 30 6 0 -0.817143 10.888811 0.804696 31 6 0 -0.912058 10.444201 2.109788 32 1 0 4.002314 11.814623 6.147981 33 1 0 0.888614 12.583483 3.500078 34 1 0 0.945341 8.005945 5.317351 35 1 0 -2.208091 8.961209 4.132492 36 1 0 -2.740482 7.011510 8.932588 37 1 0 -1.024638 6.795041 10.475537 38 1 0 0.629813 5.779856 11.983439 39 1 0 3.191971 4.970984 8.633015 40 1 0 1.514237 5.970396 7.116862 41 1 0 1.950879 8.701065 2.384528 42 1 0 0.412434 10.864280 -0.975661 43 1 0 -1.611990 11.500794 0.395486 44 1 0 -0.927172 11.085582 4.823343 45 1 0 -0.254368 10.104944 6.136233 46 1 0 -0.464652 6.500650 3.615401 47 1 0 -2.238490 6.494245 3.627209 48 1 0 -1.365733 7.414812 2.394475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900045 0.000000 3 F 8.713718 5.416546 0.000000 4 O 4.654311 4.233234 4.794390 0.000000 5 N 5.468496 3.895188 5.601528 2.836405 0.000000 6 N 5.941183 5.196113 6.232388 3.089956 1.352117 7 N 7.652951 5.366734 5.653543 4.473269 2.188389 8 N 2.551934 5.244780 7.428741 2.780665 4.360987 9 N 9.344245 12.670438 13.201610 9.032744 10.132682 10 C 7.223289 5.871465 6.210285 4.053987 2.082859 11 C 6.630873 4.059573 5.231610 3.786480 1.345150 12 C 4.112998 3.000318 5.821062 2.421939 1.446949 13 C 4.043253 2.871706 4.880549 1.404925 2.497715 14 C 2.845591 2.993466 5.875509 2.437280 3.847412 15 C 3.701035 3.808548 5.598560 2.951672 5.053427 16 C 1.736376 4.212656 7.168934 2.944440 4.266217 17 C 1.719250 6.320095 9.538673 5.000039 5.935822 18 C 2.540896 6.332708 8.802887 4.100831 5.337411 19 C 8.190242 11.558778 12.301904 8.003267 9.138912 20 C 3.985951 7.618177 9.510025 4.777730 6.036199 21 C 4.702077 8.696845 10.858481 6.093709 7.020572 22 C 6.074452 9.922154 11.660836 6.979696 7.924251 23 C 6.760539 10.195344 11.253597 6.785604 7.969828 24 C 6.291609 9.297030 9.958481 5.633403 7.116033 25 C 4.977281 7.979864 9.015417 4.498444 6.100148 26 C 5.268098 2.371568 3.619470 2.356634 3.023602 27 C 6.426084 3.620118 2.345527 2.648925 3.661574 28 C 7.587664 4.072629 1.343917 4.032018 4.678487 29 C 7.827852 3.614577 2.348015 4.942619 5.155195 30 C 6.912343 2.344318 3.604249 4.792629 4.721444 31 C 5.598868 1.358205 4.058529 3.679693 3.692301 32 H 8.002527 6.945610 6.871693 4.782284 3.124720 33 H 6.827751 3.467198 4.998578 4.269075 2.134748 34 H 4.145750 4.777137 5.742500 0.975547 3.193682 35 H 2.841840 2.273522 6.216347 3.353536 4.124208 36 H 2.455354 7.231707 10.616995 6.063104 6.863521 37 H 4.426096 8.698796 11.377634 6.591465 7.269840 38 H 6.772666 10.779888 12.705913 7.999294 8.769790 39 H 7.115411 9.742554 9.806132 5.820404 7.443355 40 H 4.917198 7.367569 8.011385 3.651365 5.607245 41 H 6.571766 4.508056 2.586574 2.254024 3.769995 42 H 8.859700 4.504208 2.586971 5.985065 6.122856 43 H 7.344862 2.553708 4.504945 5.759099 5.450243 44 H 4.190002 2.293853 6.125107 3.357584 2.075244 45 H 3.523534 3.817208 6.768096 2.732919 2.039724 46 H 4.200602 4.644578 5.473301 2.609316 5.166157 47 H 3.440356 4.394044 6.573436 3.932700 5.958969 48 H 4.593718 3.479811 4.883581 3.355261 5.267467 6 7 8 9 10 6 N 0.000000 7 N 2.257427 0.000000 8 N 4.414407 6.405316 0.000000 9 N 9.127647 11.195696 7.630027 0.000000 10 C 1.317288 1.358440 5.702884 9.877566 0.000000 11 C 2.201566 1.317424 5.651715 11.291441 2.085882 12 C 2.434161 3.601579 3.366748 10.030123 3.471989 13 C 3.305464 4.411166 2.973665 10.014712 4.294763 14 C 4.606734 5.896932 2.478151 10.049326 5.724895 15 C 5.736713 6.928929 3.180159 10.371379 6.778249 16 C 4.701714 6.426034 1.299699 8.886653 5.971562 17 C 6.024664 8.043358 2.302632 7.750552 7.337433 18 C 5.222922 7.351305 1.381472 6.858658 6.522110 19 C 8.198843 10.327639 6.489936 1.156987 9.035064 20 C 5.596402 7.832355 2.467079 5.385027 6.807924 21 C 6.495847 8.747184 3.729579 4.825976 7.662385 22 C 7.214106 9.458471 4.874445 3.504818 8.268718 23 C 7.142338 9.340820 5.087477 2.591568 8.101155 24 C 6.330389 8.485506 4.253443 3.507516 7.291862 25 C 5.505413 7.692310 2.874916 4.829069 6.604375 26 C 4.049426 4.385695 4.434313 11.357815 4.680823 27 C 4.428659 4.484376 5.199646 11.543136 4.807080 28 C 5.516989 5.070773 6.545659 12.860948 5.664495 29 C 6.207354 5.543505 7.212760 13.939318 6.343593 30 C 5.943789 5.459980 6.686796 13.796059 6.248160 31 C 4.931908 4.901261 5.360137 12.569335 5.465845 32 H 2.097561 2.150168 6.317955 9.564745 1.080791 33 H 3.230395 2.144060 6.154376 12.243368 3.145152 34 H 3.198004 4.967332 1.952884 8.165298 4.324409 35 H 5.089132 6.144611 3.317536 10.940728 6.149943 36 H 6.896210 8.937420 3.344530 7.700238 8.193599 37 H 6.861049 9.070397 4.065335 5.629685 8.054272 38 H 8.040124 10.265155 5.831489 3.484189 9.062301 39 H 6.593467 8.630585 4.893862 3.489311 7.432362 40 H 5.104150 7.182793 2.528767 5.642982 6.180550 41 H 4.215625 4.532010 4.952719 10.747982 4.598538 42 H 7.154878 6.270340 8.285661 14.942920 7.170507 43 H 6.736206 6.136570 7.440092 14.699259 7.017285 44 H 3.260690 3.963291 4.084145 10.962328 4.120347 45 H 2.510891 4.179293 2.755034 9.206339 3.738920 46 H 5.626199 6.940591 3.005885 9.654577 6.647246 47 H 6.630829 7.919956 3.470596 10.541514 7.735757 48 H 6.094837 6.952460 4.187738 11.337929 6.996736 11 12 13 14 15 11 C 0.000000 12 C 2.528413 0.000000 13 C 3.382170 1.552018 0.000000 14 C 4.800860 2.546288 1.563566 0.000000 15 C 5.892668 3.919336 2.561357 1.535073 0.000000 16 C 5.457209 2.975919 2.527141 1.506716 2.481801 17 C 7.231222 4.806178 4.827126 3.916588 4.667206 18 C 6.671927 4.391117 4.280199 3.673763 4.351451 19 C 10.336908 8.958757 8.936035 8.923499 9.275019 20 C 7.371743 5.364803 5.292380 4.938438 5.488203 21 C 8.350765 6.398329 6.529302 6.144751 6.774818 22 C 9.221118 7.474491 7.594981 7.342034 7.890864 23 C 9.219814 7.666277 7.631707 7.541353 7.940109 24 C 8.341105 6.828481 6.606758 6.600989 6.881483 25 C 7.374288 5.635151 5.354091 5.240947 5.571434 26 C 3.312546 2.514831 1.525450 2.537102 2.999973 27 C 3.715948 3.580502 2.535356 3.621631 3.665332 28 C 4.381837 4.716007 3.805715 4.764999 4.657182 29 C 4.702338 5.073121 4.347234 5.118540 5.097989 30 C 4.384570 4.384820 3.844023 4.417012 4.640883 31 C 3.694758 3.103782 2.557411 3.121948 3.619506 32 H 3.128971 4.458036 5.221419 6.626501 7.627092 33 H 1.080455 2.865659 3.583172 4.880851 5.917543 34 H 4.342231 2.648812 1.931197 2.502540 3.100601 35 H 4.928418 2.743335 2.164448 1.092081 2.154359 36 H 8.155213 5.767151 5.886473 4.952472 5.664060 37 H 8.593943 6.547715 6.815752 6.306767 7.048606 38 H 10.055058 8.333022 8.554436 8.271924 8.869243 39 H 8.588292 7.286193 6.949696 7.077669 7.223989 40 H 6.829563 5.151419 4.640834 4.617684 4.798973 41 H 3.990297 3.823670 2.730558 3.865595 3.818437 42 H 5.532912 6.119869 5.429999 6.168891 6.061747 43 H 5.036917 5.061322 4.689294 5.087904 5.351957 44 H 2.734091 1.090068 2.183943 2.822221 4.232535 45 H 3.301205 1.089483 2.177271 2.732130 4.177779 46 H 6.056051 4.216853 2.778474 2.167590 1.091073 47 H 6.849183 4.713825 3.512334 2.172836 1.092062 48 H 5.884240 4.246024 2.832815 2.175930 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432244 0.000000 18 C 2.228309 1.363564 0.000000 19 C 7.738833 6.607380 5.701684 0.000000 20 C 3.597860 2.533534 1.473742 4.228045 0.000000 21 C 4.718278 3.028517 2.501371 3.717409 1.398648 22 C 5.973402 4.403363 3.772167 2.452422 2.418869 23 C 6.320654 5.197895 4.267117 1.434583 2.793464 24 C 5.540564 4.933081 3.762756 2.453493 2.418332 25 C 4.158862 3.753432 2.486641 3.719284 1.397792 26 C 3.869795 6.254683 5.767531 10.307018 6.776834 27 C 4.879859 7.248546 6.572468 10.556434 7.393303 28 C 6.129546 8.535119 7.920954 11.894028 8.770900 29 C 6.575777 8.987951 8.559431 12.933135 9.559760 30 C 5.868206 8.213334 7.964277 12.739857 9.098863 31 C 4.528693 6.855385 6.612096 11.493225 7.768668 32 H 6.751800 7.928836 7.026071 8.816076 7.098752 33 H 5.744780 7.656026 7.228752 11.259739 8.076919 34 H 2.467272 4.218272 3.204008 7.109732 3.804250 35 H 2.119875 4.263836 4.331056 9.801468 5.703164 36 H 3.490504 1.079168 2.204082 6.596951 2.931619 37 H 4.821408 2.743487 2.723888 4.582596 2.157501 38 H 6.860545 5.068669 4.645478 2.670943 3.401846 39 H 6.182588 5.870421 4.631780 2.672998 3.401123 40 H 3.779650 4.020293 2.684827 4.592617 2.146826 41 H 4.903431 7.154530 6.304357 9.804222 6.939085 42 H 7.639335 10.053446 9.635281 13.952165 10.629992 43 H 6.507174 8.765574 8.657453 13.625022 9.866909 44 H 3.397386 5.168235 5.019732 9.875381 6.133307 45 H 2.561046 3.946375 3.543869 8.121178 4.481842 46 H 2.769888 4.798008 4.201688 8.595256 5.103360 47 H 2.685947 4.466519 4.389540 9.436558 5.581888 48 H 3.436700 5.699874 5.407993 10.257089 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.406042 1.397836 0.000000 24 C 2.782346 2.419764 1.396980 0.000000 25 C 2.408856 2.783444 2.406759 1.384571 0.000000 26 C 8.040386 9.082046 9.041528 7.941171 6.732002 27 C 8.716723 9.626827 9.388730 8.175537 7.090038 28 C 10.096893 11.008813 10.749014 9.515256 8.452166 29 C 10.847892 11.858842 11.725713 10.547555 9.403958 30 C 10.320579 11.430035 11.458578 10.375177 9.144484 31 C 8.965858 10.097637 10.184767 9.152018 7.891169 32 H 7.859843 8.296912 8.025977 7.273606 6.779285 33 H 9.084812 10.039228 10.093006 9.195452 8.148938 34 H 5.125434 6.013196 5.855779 4.742254 3.559212 35 H 6.797655 8.066511 8.396159 7.543727 6.170797 36 H 2.929192 4.245983 5.260074 5.269025 4.273360 37 H 1.084082 2.132253 3.383941 3.866196 3.395600 38 H 2.145807 1.083722 2.153347 3.400875 3.867134 39 H 3.866122 3.401070 2.152596 1.083787 2.146303 40 H 3.389183 3.866259 3.389318 2.141655 1.082833 41 H 8.281406 9.077245 8.707493 7.441644 6.457045 42 H 11.924929 12.925310 12.764115 11.565697 10.443296 43 H 11.040951 12.202547 12.315050 11.278620 10.015466 44 H 7.088168 8.241746 8.554318 7.783840 6.553700 45 H 5.413033 6.510285 6.809734 6.096693 4.911662 46 H 6.457108 7.444802 7.323649 6.168402 4.938017 47 H 6.777682 7.933648 8.086920 7.122819 5.810604 48 H 7.837604 8.941652 8.944121 7.835833 6.553227 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821890 2.426694 1.383204 0.000000 30 C 2.441316 2.784555 2.378527 1.389057 0.000000 31 C 1.392577 2.374965 2.714635 2.388998 1.382010 32 H 5.654511 5.647953 6.481465 7.248936 7.254997 33 H 3.143344 3.631233 4.037460 4.053779 3.612008 34 H 3.201372 3.615515 4.998461 5.879957 5.637493 35 H 2.759318 4.034476 4.986279 5.041546 4.089573 36 H 7.308625 8.323807 9.604953 10.027234 9.208438 37 H 8.336524 9.152925 10.518336 11.155010 10.503674 38 H 10.057265 10.647515 12.031092 12.850968 12.375758 39 H 8.167748 8.218822 9.506881 10.632152 10.600767 40 H 5.917779 6.159762 7.500208 8.501963 8.334840 41 H 2.144843 1.081306 2.144789 3.400441 3.865753 42 H 3.904716 3.400366 2.142818 1.083114 2.163823 43 H 3.406628 3.867325 3.376874 2.164214 1.083401 44 H 2.728901 3.973023 4.903422 4.957156 4.024966 45 H 3.460286 4.489799 5.708507 6.125764 5.418159 46 H 3.319392 3.650668 4.732889 5.439542 5.223052 47 H 4.010406 4.727000 5.639290 5.963895 5.412856 48 H 2.673569 3.195707 3.931845 4.243814 3.859666 31 32 33 34 35 31 C 0.000000 32 H 6.506621 0.000000 33 H 3.122796 4.159046 0.000000 34 H 4.436607 4.953893 4.925399 0.000000 35 H 2.823171 7.125538 4.807327 3.501507 0.000000 36 H 7.853477 8.734371 8.586582 5.257769 5.208233 37 H 9.127694 8.318305 9.264104 5.652786 6.806399 38 H 11.028257 9.046809 10.877671 7.035038 8.933760 39 H 9.452600 7.325807 9.465867 5.025133 8.083148 40 H 7.139511 6.425282 7.563428 2.775849 5.630910 41 H 3.363096 5.297755 4.176844 3.177381 4.518858 42 H 3.383895 8.033472 4.818158 6.932249 6.048310 43 H 2.131930 8.044258 4.130826 6.555812 4.557416 44 H 2.788365 5.156161 2.700336 3.637927 2.575071 45 H 4.093887 4.587208 3.794585 2.552580 3.023266 46 H 4.244836 7.389591 6.232615 2.674066 3.059626 47 H 4.434426 8.579530 6.846441 3.908784 2.518362 48 H 3.076372 7.890695 5.746268 3.772759 2.474190 36 37 38 39 40 36 H 0.000000 37 H 2.317687 0.000000 38 H 4.709941 2.457961 0.000000 39 H 6.280724 4.949936 4.294679 0.000000 40 H 4.741668 4.290294 4.949958 2.472315 0.000000 41 H 8.230465 8.828990 10.120167 7.382236 5.481076 42 H 11.088648 12.237395 13.922532 11.609627 9.521186 43 H 9.711297 11.139862 13.116229 11.557394 9.248539 44 H 6.063997 7.096868 9.046651 8.298750 6.114395 45 H 4.854864 5.511655 7.326526 6.668487 4.602617 46 H 5.806278 6.889247 8.470033 6.394313 4.056772 47 H 5.354121 6.961575 8.863639 7.541110 5.151218 48 H 6.693244 8.111968 9.929930 8.103354 5.716773 41 42 43 44 45 41 H 0.000000 42 H 4.282194 0.000000 43 H 4.948616 2.526556 0.000000 44 H 4.462838 5.955835 4.499700 0.000000 45 H 4.572666 7.183332 6.061989 1.771439 0.000000 46 H 3.491656 6.394404 6.056870 4.763891 4.403379 47 H 4.895418 6.878299 5.991833 4.922466 4.823804 48 H 3.557311 5.139895 4.555420 4.423381 4.740538 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306999 0.0724193 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4927589588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000118 0.000007 0.000004 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3608 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001125 -0.000001032 -0.000000756 2 9 -0.000000520 0.000000222 -0.000000274 3 9 0.000000533 0.000000785 0.000000251 4 8 0.000000693 0.000000328 0.000000044 5 7 -0.000002269 -0.000000191 0.000000473 6 7 0.000000735 0.000000302 0.000000080 7 7 0.000000032 -0.000000892 0.000001304 8 7 -0.000000845 -0.000000160 -0.000001205 9 7 -0.000000616 0.000000005 -0.000000513 10 6 0.000000998 0.000001503 0.000001025 11 6 -0.000001554 -0.000000536 0.000000653 12 6 0.000000923 0.000000567 -0.000000473 13 6 -0.000001190 -0.000000316 0.000001430 14 6 0.000001384 0.000001142 0.000000006 15 6 -0.000001115 -0.000000230 -0.000000247 16 6 0.000000157 -0.000000152 0.000000394 17 6 0.000000193 0.000000574 -0.000000726 18 6 0.000000036 -0.000001230 0.000000105 19 6 -0.000000303 -0.000001067 0.000000441 20 6 -0.000000363 -0.000000114 -0.000000888 21 6 -0.000000231 -0.000001248 0.000000123 22 6 -0.000001288 -0.000000044 -0.000000682 23 6 0.000000518 -0.000000664 0.000000052 24 6 -0.000001045 0.000000175 -0.000000597 25 6 0.000000994 -0.000000253 -0.000000356 26 6 0.000000953 -0.000000087 -0.000000188 27 6 0.000000729 -0.000000026 0.000000368 28 6 0.000000151 0.000001048 0.000000396 29 6 0.000000758 0.000000350 -0.000000350 30 6 0.000000413 0.000000386 0.000000620 31 6 0.000000402 0.000001084 -0.000000750 32 1 -0.000000246 0.000000242 0.000000903 33 1 0.000000105 0.000000620 0.000000385 34 1 0.000000328 0.000000137 -0.000000506 35 1 -0.000000164 0.000000147 -0.000000049 36 1 -0.000000374 -0.000000435 -0.000000743 37 1 -0.000000311 -0.000000842 -0.000000056 38 1 -0.000000583 -0.000000706 -0.000000021 39 1 0.000000292 -0.000000188 -0.000000169 40 1 0.000000208 -0.000000252 0.000000148 41 1 0.000000311 0.000000672 0.000000538 42 1 0.000000611 0.000000739 0.000000492 43 1 0.000000126 0.000000477 0.000000328 44 1 -0.000000143 -0.000000332 0.000000267 45 1 -0.000000680 -0.000000305 0.000000220 46 1 0.000000950 0.000000129 -0.000000235 47 1 0.000000858 -0.000000061 -0.000000669 48 1 0.000000573 -0.000000269 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001490 RMS 0.000000390 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= -9.55D-10 DEPred=-8.97D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.76D-04 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00296 0.00337 0.00740 0.00787 Eigenvalues --- 0.00979 0.01119 0.01291 0.01510 0.01642 Eigenvalues --- 0.01813 0.01893 0.02006 0.02111 0.02125 Eigenvalues --- 0.02175 0.02183 0.02213 0.02214 0.02222 Eigenvalues --- 0.02223 0.02238 0.02242 0.02248 0.02263 Eigenvalues --- 0.02269 0.02274 0.02294 0.02300 0.02313 Eigenvalues --- 0.02386 0.02478 0.02527 0.02584 0.03209 Eigenvalues --- 0.04396 0.04603 0.04970 0.05122 0.05440 Eigenvalues --- 0.05529 0.05617 0.05930 0.06537 0.06748 Eigenvalues --- 0.06987 0.08310 0.08350 0.09587 0.12724 Eigenvalues --- 0.15384 0.15624 0.15879 0.15982 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16030 0.16129 0.16907 0.17183 Eigenvalues --- 0.18871 0.19220 0.20547 0.22028 0.22237 Eigenvalues --- 0.22314 0.22966 0.23146 0.23487 0.23662 Eigenvalues --- 0.24058 0.24422 0.24732 0.24896 0.24972 Eigenvalues --- 0.24993 0.25116 0.25254 0.25866 0.26090 Eigenvalues --- 0.27237 0.28854 0.29491 0.30226 0.30366 Eigenvalues --- 0.30956 0.32892 0.33822 0.34566 0.34671 Eigenvalues --- 0.34709 0.34949 0.35043 0.35103 0.35443 Eigenvalues --- 0.35530 0.35546 0.35554 0.35578 0.35607 Eigenvalues --- 0.35701 0.35914 0.36016 0.36208 0.36243 Eigenvalues --- 0.38318 0.39537 0.40330 0.42215 0.42768 Eigenvalues --- 0.43228 0.43502 0.46079 0.46109 0.47000 Eigenvalues --- 0.47052 0.47102 0.47267 0.47415 0.47992 Eigenvalues --- 0.48407 0.48654 0.49300 0.50609 0.52287 Eigenvalues --- 0.52560 0.53094 0.53947 0.55882 0.59947 Eigenvalues --- 0.64562 0.66718 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.52158091D-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= 2.55233242D-03 Quartic linear search produced a step of 0.02234. Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45608 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61060 -0.00000 -0.00000 -0.00000 -0.00000 2.61060 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05882 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06373 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64144 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.622385D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928224 6.666780 2 9 0 -2.010754 10.807662 2.820750 3 9 0 2.349058 9.406414 -0.071915 4 8 0 1.087317 8.425780 4.448303 5 7 0 1.127495 11.186783 5.096737 6 7 0 2.119125 10.907699 5.972526 7 7 0 2.735284 12.582024 4.589430 8 7 0 -0.487345 7.382528 6.488924 9 7 0 3.761469 4.252724 11.999750 10 6 0 3.055831 11.767541 5.628287 11 6 0 1.517434 12.184104 4.282659 12 6 0 -0.104830 10.428539 5.106735 13 6 0 -0.056369 9.192567 4.169303 14 6 0 -1.346830 8.332231 4.367472 15 6 0 -1.354394 7.107824 3.441609 16 6 0 -1.471172 7.876894 5.798344 17 6 0 -2.190560 7.235615 8.031512 18 6 0 -0.870976 7.018630 7.765196 19 6 0 2.981973 4.723796 11.286241 20 6 0 0.123617 6.437361 8.684342 21 6 0 -0.112389 6.380514 10.061762 22 6 0 0.818473 5.817990 10.916937 23 6 0 2.013414 5.306408 10.402790 24 6 0 2.264231 5.366499 9.029826 25 6 0 1.324597 5.928202 8.182116 26 6 0 0.058727 9.653796 2.719814 27 6 0 1.168878 9.310375 1.952795 28 6 0 1.266888 9.753494 0.645413 29 6 0 0.295553 10.538346 0.050628 30 6 0 -0.817111 10.888818 0.804702 31 6 0 -0.912043 10.444210 2.109793 32 1 0 4.002348 11.814605 6.147903 33 1 0 0.888589 12.583474 3.500073 34 1 0 0.945331 8.005929 5.317358 35 1 0 -2.208106 8.961229 4.132507 36 1 0 -2.740498 7.011509 8.932593 37 1 0 -1.024692 6.794922 10.475531 38 1 0 0.629775 5.779756 11.983420 39 1 0 3.192024 4.971111 8.633010 40 1 0 1.514276 5.970507 7.116865 41 1 0 1.950875 8.701047 2.384562 42 1 0 0.412478 10.864269 -0.975646 43 1 0 -1.611950 11.500807 0.395486 44 1 0 -0.927173 11.085579 4.823365 45 1 0 -0.254358 10.104942 6.136250 46 1 0 -0.464679 6.500663 3.615404 47 1 0 -2.238516 6.494252 3.627232 48 1 0 -1.365776 7.414814 2.394484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654319 4.233241 4.794371 0.000000 5 N 5.468517 3.895183 5.601508 2.836409 0.000000 6 N 5.941225 5.196114 6.232334 3.089952 1.352119 7 N 7.652975 5.366700 5.653478 4.473262 2.188389 8 N 2.551934 5.244789 7.428722 2.780661 4.360992 9 N 9.344253 12.670430 13.201534 9.032710 10.132649 10 C 7.223329 5.871450 6.210214 4.053983 2.082861 11 C 6.630885 4.059542 5.231585 3.786481 1.345149 12 C 4.113013 3.000335 5.821058 2.421939 1.446948 13 C 4.043259 2.871715 4.880546 1.404927 2.497712 14 C 2.845592 2.993476 5.875509 2.437284 3.847411 15 C 3.701024 3.808553 5.598564 2.951677 5.053427 16 C 1.736377 4.212673 7.168928 2.944445 4.266226 17 C 1.719250 6.320118 9.538660 5.000037 5.935834 18 C 2.540899 6.332725 8.802865 4.100825 5.337421 19 C 8.190250 11.558775 12.301837 8.003238 9.138887 20 C 3.985955 7.618187 9.509989 4.777715 6.036198 21 C 4.702080 8.696878 10.858462 6.093713 7.020613 22 C 6.074456 9.922177 11.660804 6.979691 7.924277 23 C 6.760546 10.195345 11.253539 6.785577 7.969810 24 C 6.291616 9.297008 9.958403 5.633354 7.115972 25 C 4.977288 7.979845 9.015348 4.498395 6.100089 26 C 5.268108 2.371570 3.619470 2.356628 3.023587 27 C 6.426088 3.620121 2.345527 2.648909 3.661556 28 C 7.587671 4.072628 1.343918 4.032002 4.678465 29 C 7.827869 3.614576 2.348014 4.942608 5.155174 30 C 6.912366 2.344316 3.604249 4.792622 4.721423 31 C 5.598889 1.358205 4.058529 3.679691 3.692284 32 H 8.002576 6.945594 6.871600 4.782278 3.124723 33 H 6.827752 3.467157 4.998578 4.269081 2.134750 34 H 4.145762 4.777153 5.742479 0.975547 3.193695 35 H 2.841844 2.273536 6.216357 3.353542 4.124204 36 H 2.455352 7.231731 10.616982 6.063101 6.863532 37 H 4.426101 8.698854 11.377640 6.591491 7.269923 38 H 6.772669 10.779923 12.705891 7.999299 8.769839 39 H 7.115419 9.742514 9.806030 5.820336 7.443258 40 H 4.917210 7.367530 8.011296 3.651285 5.607143 41 H 6.571761 4.508058 2.586575 2.254003 3.769977 42 H 8.859717 4.504207 2.586970 5.985052 6.122834 43 H 7.344889 2.553704 4.504946 5.759094 5.450223 44 H 4.190007 2.293873 6.125116 3.357584 2.075243 45 H 3.523559 3.817235 6.768089 2.732918 2.039727 46 H 4.200596 4.644573 5.473283 2.609308 5.166148 47 H 3.440336 4.394064 6.573447 3.932699 5.958970 48 H 4.593709 3.479815 4.883604 3.355278 5.267478 6 7 8 9 10 6 N 0.000000 7 N 2.257426 0.000000 8 N 4.414429 6.405324 0.000000 9 N 9.127618 11.195675 7.630026 0.000000 10 C 1.317288 1.358439 5.702906 9.877547 0.000000 11 C 2.201566 1.317425 5.651715 11.291411 2.085882 12 C 2.434166 3.601577 3.366741 10.030085 3.471991 13 C 3.305460 4.411152 2.973655 10.014681 4.294755 14 C 4.606742 5.896920 2.478146 10.049317 5.724896 15 C 5.736717 6.928913 3.180152 10.371375 6.778246 16 C 4.701739 6.426041 1.299698 8.886652 5.971584 17 C 6.024700 8.043380 2.302630 7.750561 7.337471 18 C 5.222952 7.351324 1.381472 6.858661 6.522144 19 C 8.198825 10.327627 6.489937 1.156986 9.035057 20 C 5.596420 7.832368 2.467078 5.385029 6.807949 21 C 6.495915 8.747250 3.729584 4.825978 7.662466 22 C 7.214155 9.458524 4.874448 3.504821 8.268782 23 C 7.142330 9.340816 5.087476 2.591569 8.101158 24 C 6.330327 8.485447 4.253437 3.507516 7.291806 25 C 5.505357 7.692254 2.874908 4.829069 6.604324 26 C 4.049401 4.385653 4.434303 11.357777 4.680788 27 C 4.428617 4.484324 5.199629 11.543079 4.807027 28 C 5.516941 5.070705 6.545643 12.860885 5.664428 29 C 6.207311 5.543432 7.212751 13.939266 6.343528 30 C 5.943757 5.459911 6.686792 13.796022 6.248105 31 C 4.931887 4.901209 5.360135 12.569306 5.465806 32 H 2.097562 2.150168 6.317986 9.564736 1.080791 33 H 3.230397 2.144058 6.154370 12.243339 3.145152 34 H 3.198016 4.967339 1.952885 8.165265 4.324421 35 H 5.089139 6.144594 3.317531 10.940720 6.149941 36 H 6.896248 8.937444 3.344529 7.700254 8.193639 37 H 6.861164 9.070510 4.065348 5.629685 8.054402 38 H 8.040200 10.265238 5.831494 3.484193 9.062397 39 H 6.593358 8.630478 4.893853 3.489310 7.432252 40 H 5.104040 7.182684 2.528755 5.642980 6.180442 41 H 4.215579 4.531967 4.952696 10.747914 4.598485 42 H 7.154832 6.270262 8.285651 14.942863 7.170436 43 H 6.736177 6.136502 7.440091 14.699228 7.017232 44 H 3.260696 3.963290 4.084130 10.962288 4.120351 45 H 2.510905 4.179300 2.755031 9.206299 3.738933 46 H 5.626192 6.940566 3.005880 9.654575 6.647233 47 H 6.630834 7.919943 3.470578 10.541504 7.735756 48 H 6.094848 6.952449 4.187735 11.337927 6.996737 11 12 13 14 15 11 C 0.000000 12 C 2.528409 0.000000 13 C 3.382160 1.552017 0.000000 14 C 4.800847 2.546287 1.563566 0.000000 15 C 5.892655 3.919337 2.561359 1.535074 0.000000 16 C 5.457209 2.975921 2.527140 1.506715 2.481795 17 C 7.231229 4.806179 4.827121 3.916585 4.667196 18 C 6.671933 4.391113 4.280191 3.673761 4.351443 19 C 10.336887 8.958724 8.936008 8.923492 9.275016 20 C 7.371743 5.364788 5.292365 4.938432 5.488195 21 C 8.350809 6.398348 6.529308 6.144753 6.774805 22 C 9.221150 7.474496 7.594978 7.342033 7.890852 23 C 9.219800 7.666249 7.631684 7.541347 7.940105 24 C 8.341045 6.828421 6.606713 6.600975 6.881484 25 C 7.374229 5.635091 5.354046 5.240933 5.571436 26 C 3.312518 2.514830 1.525450 2.537104 2.999979 27 C 3.715922 3.580497 2.535353 3.621632 3.665338 28 C 4.381804 4.716004 3.805713 4.765000 4.657188 29 C 4.702298 5.073124 4.347235 5.118546 5.097996 30 C 4.384525 4.384825 3.844026 4.417020 4.640891 31 C 3.694718 3.103788 2.557415 3.121956 3.619514 32 H 3.128972 4.458040 5.221411 6.626505 7.627090 33 H 1.080455 2.865657 3.583165 4.880834 5.917528 34 H 4.342240 2.648818 1.931202 2.502550 3.100606 35 H 4.928399 2.743335 2.164450 1.092082 2.154362 36 H 8.155220 5.767151 5.886468 4.952470 5.664050 37 H 8.594030 6.547769 6.815780 6.306780 7.048593 38 H 10.055115 8.333044 8.554443 8.271926 8.869229 39 H 8.588194 7.286108 6.949635 7.077651 7.223995 40 H 6.829460 5.151327 4.640767 4.617665 4.798985 41 H 3.990279 3.823660 2.730552 3.865593 3.818444 42 H 5.532871 6.119872 5.430000 6.168897 6.061754 43 H 5.036870 5.061329 4.689297 5.087911 5.351963 44 H 2.734086 1.090068 2.183940 2.822210 4.232529 45 H 3.301206 1.089483 2.177271 2.732137 4.177785 46 H 6.056031 4.216843 2.778465 2.167588 1.091073 47 H 6.849173 4.713826 3.512337 2.172839 1.092061 48 H 5.884237 4.246037 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228309 1.363565 0.000000 19 C 7.738833 6.607390 5.701687 0.000000 20 C 3.597859 2.533538 1.473743 4.228047 0.000000 21 C 4.718281 3.028516 2.501372 3.717410 1.398649 22 C 5.973404 4.403365 3.772167 2.452423 2.418869 23 C 6.320653 5.197903 4.267120 1.434583 2.793466 24 C 5.540559 4.933091 3.762758 2.453494 2.418332 25 C 4.158857 3.753444 2.486643 3.719286 1.397793 26 C 3.869796 6.254681 5.767524 10.306985 6.776818 27 C 4.879855 7.248535 6.572451 10.556384 7.393274 28 C 6.129543 8.535111 7.920938 11.893974 8.770871 29 C 6.575781 8.987954 8.559425 12.933092 9.559742 30 C 5.868214 8.213345 7.964279 12.739827 9.098855 31 C 4.528702 6.855395 6.612100 11.493202 7.768663 32 H 6.751828 7.928887 7.026116 8.816080 7.098791 33 H 5.744773 7.656024 7.228751 11.259716 8.076913 34 H 2.467283 4.218274 3.204004 7.109703 3.804235 35 H 2.119874 4.263836 4.331055 9.801463 5.703161 36 H 3.490501 1.079167 2.204082 6.596966 2.931626 37 H 4.821419 2.743481 2.723892 4.582595 2.157503 38 H 6.860549 5.068667 4.645479 2.670945 3.401846 39 H 6.182581 5.870434 4.631782 2.672999 3.401124 40 H 3.779644 4.020310 2.684832 4.592616 2.146828 41 H 4.903421 7.154511 6.304331 9.804161 6.939047 42 H 7.639338 10.053449 9.635275 13.952118 10.629973 43 H 6.507184 8.765589 8.657459 13.624998 9.866905 44 H 3.397378 5.168228 5.019721 9.875346 6.133288 45 H 2.561057 3.946382 3.543868 8.121144 4.481828 46 H 2.769886 4.798003 4.201683 8.595255 5.103354 47 H 2.685934 4.466498 4.389520 9.436548 5.581869 48 H 3.436698 5.699866 5.407989 10.257088 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397836 0.000000 24 C 2.782344 2.419763 1.396980 0.000000 25 C 2.408856 2.783444 2.406760 1.384570 0.000000 26 C 8.040390 9.082040 9.041499 7.941121 6.731955 27 C 8.716713 9.626806 9.388686 8.175471 7.089978 28 C 10.096883 11.008791 10.748967 9.515188 8.452105 29 C 10.847894 11.858832 11.725677 10.547497 9.403906 30 C 10.320591 11.430036 11.458554 10.375130 9.144444 31 C 8.965873 10.097643 10.184749 9.151979 7.891133 32 H 7.859943 8.296996 8.025992 7.273555 6.779241 33 H 9.084847 10.039251 10.092989 9.195395 8.148882 34 H 5.125439 6.013191 5.855753 4.742205 3.559162 35 H 6.797661 8.066512 8.396154 7.543713 6.170784 36 H 2.929187 4.245984 5.260088 5.269044 4.273379 37 H 1.084082 2.132250 3.383940 3.866195 3.395602 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866121 3.401070 2.152596 1.083787 2.146302 40 H 3.389184 3.866259 3.389317 2.141653 1.082833 41 H 8.281385 9.077212 8.707437 7.441568 6.456975 42 H 11.924929 12.925297 12.764076 11.565635 10.443243 43 H 11.040969 12.202554 12.315031 11.278579 10.015430 44 H 7.088181 8.241747 8.554288 7.783780 6.553640 45 H 5.413055 6.510291 6.809704 6.096631 4.911600 46 H 6.457095 7.444791 7.323647 6.168406 4.938023 47 H 6.777649 7.933619 8.086907 7.122820 5.810606 48 H 7.837596 8.941644 8.944119 7.835834 6.553228 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383910 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388999 1.382010 32 H 5.654471 5.647889 6.481383 7.248857 7.254934 33 H 3.143325 3.631227 4.037448 4.053753 3.611966 34 H 3.201369 3.615499 4.998445 5.879948 5.637491 35 H 2.759326 4.034485 4.986290 5.041562 4.089590 36 H 7.308623 8.323797 9.604946 10.027238 9.208450 37 H 8.336552 9.152938 10.518351 11.155038 10.503714 38 H 10.057270 10.647504 12.031081 12.850969 12.375772 39 H 8.167679 8.218735 9.506789 10.632071 10.600699 40 H 5.917710 6.159678 7.500125 8.501891 8.334779 41 H 2.144842 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142818 1.083113 2.163824 43 H 3.406628 3.867326 3.376874 2.164215 1.083401 44 H 2.728906 3.973028 4.903431 4.957171 4.024982 45 H 3.460288 4.489792 5.708502 6.125769 5.418169 46 H 3.319380 3.650652 4.732873 5.439529 5.223041 47 H 4.010418 4.727010 5.639305 5.963917 5.412881 48 H 2.673591 3.195734 3.931869 4.243835 3.859682 31 32 33 34 35 31 C 0.000000 32 H 6.506578 0.000000 33 H 3.122756 4.159046 0.000000 34 H 4.436611 4.953905 4.925410 0.000000 35 H 2.823186 7.125540 4.807302 3.501518 0.000000 36 H 7.853489 8.734427 8.586579 5.257769 5.208232 37 H 9.127735 8.318456 9.264178 5.652811 6.806416 38 H 11.028274 9.046928 10.877718 7.035041 8.933766 39 H 9.452541 7.325694 9.465777 5.025067 8.083129 40 H 7.139454 6.425175 7.563333 2.775764 5.630891 41 H 3.363096 5.297690 4.176848 3.177357 4.518863 42 H 3.383895 8.033384 4.818133 6.932239 6.048326 43 H 2.131928 8.044198 4.130778 6.555813 4.557432 44 H 2.788378 5.156167 2.700330 3.637930 2.575060 45 H 4.093899 4.587225 3.794586 2.552585 3.023275 46 H 4.244828 7.389578 6.232594 2.674061 3.059627 47 H 4.434447 8.579530 6.846429 3.908782 2.518374 48 H 3.076388 7.890696 5.746263 3.772774 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.317662 0.000000 38 H 4.709936 2.457957 0.000000 39 H 6.280748 4.949935 4.294680 0.000000 40 H 4.741694 4.290298 4.949958 2.472312 0.000000 41 H 8.230445 8.828991 10.120144 7.382139 5.480981 42 H 11.088653 12.237422 13.922531 11.609542 9.521113 43 H 9.711315 11.139907 13.116249 11.557331 9.248484 44 H 6.063988 7.096916 9.046669 8.298668 6.114309 45 H 4.854869 5.511715 7.326549 6.668401 4.602523 46 H 5.806274 6.889233 8.470019 6.394324 4.056791 47 H 5.354101 6.961534 8.863603 7.541123 5.151242 48 H 6.693235 8.111962 9.929921 8.103359 5.716783 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526558 0.000000 44 H 4.462836 5.955852 4.499717 0.000000 45 H 4.572650 7.183336 6.062003 1.771439 0.000000 46 H 3.491642 6.394389 6.056860 4.763877 4.403376 47 H 4.895423 6.878322 5.991859 4.922463 4.823809 48 H 3.557340 5.139913 4.555429 4.423387 4.740554 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771523 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): 0.2306991 0.0724197 0.0654103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4946205319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000015 -0.000011 0.000015 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2089 340. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000225 -0.000000584 -0.000000459 2 9 0.000000186 0.000000019 0.000000274 3 9 0.000000496 0.000000865 0.000000456 4 8 -0.000000122 0.000000127 0.000000715 5 7 -0.000000329 -0.000000456 0.000001066 6 7 -0.000000826 0.000000650 0.000000486 7 7 -0.000000710 0.000000837 0.000001398 8 7 0.000000104 -0.000000484 -0.000000309 9 7 -0.000000001 -0.000000723 0.000000283 10 6 0.000000641 -0.000000176 0.000000195 11 6 -0.000000459 0.000000021 -0.000000303 12 6 0.000000385 0.000000985 0.000000100 13 6 0.000000212 -0.000001152 0.000000539 14 6 0.000000435 0.000000563 -0.000000551 15 6 0.000000052 -0.000000250 -0.000000853 16 6 0.000000001 0.000000248 -0.000000242 17 6 0.000000354 -0.000000357 -0.000000224 18 6 -0.000000390 -0.000000721 0.000000121 19 6 -0.000001183 -0.000000013 -0.000000777 20 6 -0.000000397 -0.000000167 -0.000000729 21 6 -0.000000376 -0.000000821 -0.000000103 22 6 -0.000000832 -0.000000430 -0.000000002 23 6 0.000000388 -0.000000754 -0.000000024 24 6 -0.000000076 -0.000000257 -0.000000118 25 6 0.000000077 0.000000019 -0.000000192 26 6 0.000000065 0.000000473 -0.000000833 27 6 0.000000034 0.000000578 0.000000270 28 6 0.000000917 0.000000667 -0.000000257 29 6 0.000000261 0.000000560 0.000000458 30 6 0.000000182 0.000000448 0.000000364 31 6 0.000000464 0.000000041 -0.000000272 32 1 -0.000000350 0.000000190 0.000001030 33 1 0.000000051 0.000000317 0.000000798 34 1 -0.000000447 0.000000560 -0.000000493 35 1 0.000000474 0.000000031 -0.000000333 36 1 -0.000000478 -0.000000598 -0.000000588 37 1 -0.000000359 -0.000000893 -0.000000370 38 1 -0.000000556 -0.000000781 -0.000000337 39 1 -0.000000079 -0.000000073 -0.000000063 40 1 0.000000049 -0.000000202 0.000000027 41 1 0.000000276 0.000000592 0.000000257 42 1 0.000000714 0.000000796 0.000000155 43 1 0.000000362 0.000000419 0.000000208 44 1 -0.000000182 -0.000000245 0.000000333 45 1 -0.000000487 -0.000000325 -0.000000053 46 1 0.000000631 0.000000119 -0.000000241 47 1 0.000000588 0.000000132 -0.000000544 48 1 0.000000467 0.000000204 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001180 RMS 0.000000238 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= -2.47D-10 DEPred=-1.62D-10 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.48D-04 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00287 0.00329 0.00421 0.00783 Eigenvalues --- 0.00977 0.01118 0.01312 0.01531 0.01642 Eigenvalues --- 0.01815 0.01891 0.02007 0.02111 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02214 0.02221 Eigenvalues --- 0.02226 0.02238 0.02241 0.02248 0.02263 Eigenvalues --- 0.02268 0.02274 0.02297 0.02300 0.02321 Eigenvalues --- 0.02387 0.02506 0.02526 0.02760 0.03305 Eigenvalues --- 0.04412 0.04754 0.05018 0.05118 0.05443 Eigenvalues --- 0.05546 0.05613 0.05937 0.06542 0.06815 Eigenvalues --- 0.07029 0.08311 0.08762 0.09592 0.12714 Eigenvalues --- 0.14974 0.15636 0.15889 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16069 0.16131 0.16935 0.17595 Eigenvalues --- 0.19070 0.19354 0.20708 0.22021 0.22246 Eigenvalues --- 0.22381 0.22992 0.23470 0.23527 0.23722 Eigenvalues --- 0.24070 0.24314 0.24743 0.24887 0.24991 Eigenvalues --- 0.24996 0.25234 0.25473 0.25864 0.26500 Eigenvalues --- 0.28201 0.28881 0.29552 0.30339 0.30704 Eigenvalues --- 0.32209 0.33358 0.33816 0.34553 0.34670 Eigenvalues --- 0.34714 0.34958 0.35038 0.35148 0.35476 Eigenvalues --- 0.35532 0.35554 0.35578 0.35586 0.35658 Eigenvalues --- 0.35718 0.36016 0.36106 0.36218 0.36476 Eigenvalues --- 0.38249 0.39540 0.40648 0.42227 0.42793 Eigenvalues --- 0.43390 0.44268 0.46085 0.46286 0.47032 Eigenvalues --- 0.47059 0.47171 0.47310 0.47867 0.48184 Eigenvalues --- 0.48467 0.48685 0.49318 0.51859 0.52484 Eigenvalues --- 0.52714 0.53187 0.53962 0.55844 0.60076 Eigenvalues --- 0.65567 0.66668 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.47413706D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43641290D-03 Quartic linear search produced a step of 0.02257. 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 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55514 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61060 0.00000 -0.00000 0.00000 0.00000 2.61060 R15 2.18639 0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93288 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12414 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20811 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 -0.00000 -0.00000 -0.00000 1.92468 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 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-0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 0.00000 0.00000 3.12433 D107 -3.13803 0.00000 -0.00000 0.00000 0.00000 -3.13803 D108 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00026 D109 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00388 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.060892D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928268 6.666798 2 9 0 -2.010747 10.807662 2.820749 3 9 0 2.349046 9.406383 -0.071928 4 8 0 1.087322 8.425787 4.448311 5 7 0 1.127499 11.186797 5.096728 6 7 0 2.119140 10.907709 5.972505 7 7 0 2.735287 12.582036 4.589408 8 7 0 -0.487347 7.382542 6.488936 9 7 0 3.761458 4.252682 11.999740 10 6 0 3.055849 11.767543 5.628253 11 6 0 1.517434 12.184117 4.282646 12 6 0 -0.104824 10.428552 5.106727 13 6 0 -0.056363 9.192574 4.169305 14 6 0 -1.346824 8.332245 4.367482 15 6 0 -1.354392 7.107826 3.441633 16 6 0 -1.471169 7.876920 5.798358 17 6 0 -2.190557 7.235652 8.031528 18 6 0 -0.870977 7.018647 7.765209 19 6 0 2.981963 4.723763 11.286236 20 6 0 0.123614 6.437365 8.684349 21 6 0 -0.112430 6.380425 10.061760 22 6 0 0.818429 5.817890 10.916930 23 6 0 2.013407 5.306389 10.402791 24 6 0 2.264262 5.366571 9.029837 25 6 0 1.324631 5.928284 8.182131 26 6 0 0.058730 9.653791 2.719810 27 6 0 1.168877 9.310363 1.952789 28 6 0 1.266880 9.753471 0.645403 29 6 0 0.295544 10.538320 0.050616 30 6 0 -0.817115 10.888801 0.804694 31 6 0 -0.912041 10.444203 2.109789 32 1 0 4.002372 11.814605 6.147859 33 1 0 0.888582 12.583495 3.500070 34 1 0 0.945330 8.005942 5.317367 35 1 0 -2.208098 8.961244 4.132511 36 1 0 -2.740497 7.011557 8.932611 37 1 0 -1.024764 6.794764 10.475528 38 1 0 0.629698 5.779583 11.983405 39 1 0 3.192084 4.971246 8.633026 40 1 0 1.514342 5.970657 7.116889 41 1 0 1.950876 8.701039 2.384559 42 1 0 0.412465 10.864235 -0.975661 43 1 0 -1.611956 11.500789 0.395479 44 1 0 -0.927165 11.085590 4.823347 45 1 0 -0.254360 10.104963 6.136244 46 1 0 -0.464674 6.500670 3.615433 47 1 0 -2.238510 6.494253 3.627268 48 1 0 -1.365778 7.414800 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900066 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654318 4.233240 4.794380 0.000000 5 N 5.468506 3.895178 5.601523 2.836412 0.000000 6 N 5.941220 5.196109 6.232336 3.089943 1.352120 7 N 7.652963 5.366694 5.653496 4.473265 2.188389 8 N 2.551934 5.244786 7.428727 2.780663 4.361001 9 N 9.344259 12.670438 13.201542 9.032712 10.132684 10 C 7.223323 5.871443 6.210211 4.053973 2.082863 11 C 6.630871 4.059536 5.231607 3.786487 1.345148 12 C 4.113004 3.000328 5.821064 2.421939 1.446947 13 C 4.043257 2.871712 4.880549 1.404927 2.497713 14 C 2.845594 2.993471 5.875508 2.437284 3.847408 15 C 3.701027 3.808554 5.598565 2.951676 5.053428 16 C 1.736377 4.212665 7.168930 2.944445 4.266222 17 C 1.719250 6.320111 9.538662 5.000036 5.935832 18 C 2.540901 6.332724 8.802872 4.100828 5.337432 19 C 8.190256 11.558783 12.301846 8.003241 9.138921 20 C 3.985958 7.618189 9.509995 4.777717 6.036218 21 C 4.702080 8.696912 10.858496 6.093744 7.020697 22 C 6.074457 9.922208 11.660835 6.979718 7.924358 23 C 6.760552 10.195351 11.253548 6.785581 7.969840 24 C 6.291623 9.296986 9.958383 5.633326 7.115940 25 C 4.977297 7.979818 9.015325 4.498361 6.100044 26 C 5.268106 2.371569 3.619470 2.356631 3.023593 27 C 6.426088 3.620120 2.345527 2.648916 3.661566 28 C 7.587669 4.072627 1.343919 4.032009 4.678476 29 C 7.827864 3.614576 2.348014 4.942614 5.155183 30 C 6.912359 2.344316 3.604248 4.792626 4.721428 31 C 5.598883 1.358205 4.058528 3.679693 3.692286 32 H 8.002573 6.945588 6.871592 4.782265 3.124726 33 H 6.827739 3.467156 4.998616 4.269097 2.134751 34 H 4.145758 4.777147 5.742487 0.975546 3.193698 35 H 2.841847 2.273527 6.216351 3.353541 4.124199 36 H 2.455350 7.231722 10.616985 6.063101 6.863529 37 H 4.426100 8.698917 11.377697 6.591547 7.270054 38 H 6.772668 10.779971 12.705939 7.999340 8.769954 39 H 7.115428 9.742473 9.805987 5.820285 7.443185 40 H 4.917223 7.367475 8.011244 3.651208 5.607033 41 H 6.571765 4.508057 2.586576 2.254010 3.769987 42 H 8.859712 4.504207 2.586970 5.985059 6.122844 43 H 7.344877 2.553702 4.504947 5.759096 5.450224 44 H 4.189998 2.293860 6.125114 3.357582 2.075241 45 H 3.523542 3.817222 6.768097 2.732921 2.039729 46 H 4.200601 4.644571 5.473282 2.609301 5.166143 47 H 3.440339 4.394069 6.573448 3.932696 5.958969 48 H 4.593712 3.479825 4.883605 3.355283 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414439 6.405334 0.000000 9 N 9.127658 11.195721 7.630028 0.000000 10 C 1.317288 1.358439 5.702915 9.877594 0.000000 11 C 2.201565 1.317425 5.651723 11.291450 2.085884 12 C 2.434169 3.601575 3.366749 10.030111 3.471993 13 C 3.305455 4.411150 2.973659 10.014689 4.294748 14 C 4.606737 5.896915 2.478145 10.049316 5.724889 15 C 5.736710 6.928913 3.180140 10.371353 6.778237 16 C 4.701736 6.426036 1.299697 8.886654 5.971580 17 C 6.024705 8.043379 2.302628 7.750568 7.337475 18 C 5.222967 7.351336 1.381472 6.858663 6.522159 19 C 8.198865 10.327672 6.489939 1.156986 9.035102 20 C 5.596445 7.832392 2.467078 5.385031 6.807975 21 C 6.496015 8.747349 3.729595 4.825978 7.662573 22 C 7.214253 9.458623 4.874456 3.504822 8.268889 23 C 7.142366 9.340855 5.087479 2.591569 8.101198 24 C 6.330287 8.485411 4.253430 3.507516 7.291764 25 C 5.505303 7.692205 2.874898 4.829069 6.604268 26 C 4.049398 4.385655 4.434307 11.357784 4.680781 27 C 4.428615 4.484333 5.199634 11.543086 4.807019 28 C 5.516940 5.070717 6.545646 12.860893 5.664424 29 C 6.207312 5.543443 7.212753 13.939274 6.343525 30 C 5.943755 5.459915 6.686792 13.796030 6.248101 31 C 4.931883 4.901208 5.360136 12.569314 5.465800 32 H 2.097563 2.150168 6.317996 9.564791 1.080792 33 H 3.230398 2.144057 6.154381 12.243376 3.145153 34 H 3.198013 4.967344 1.952886 8.165270 4.324417 35 H 5.089135 6.144587 3.317533 10.940725 6.149935 36 H 6.896252 8.937441 3.344528 7.700266 8.193644 37 H 6.861316 9.070662 4.065369 5.629683 8.054564 38 H 8.040337 10.265381 5.831506 3.484195 9.062550 39 H 6.593267 8.630390 4.893842 3.489310 7.432152 40 H 5.103908 7.182562 2.528736 5.642978 6.180306 41 H 4.215574 4.531975 4.952703 10.747921 4.598475 42 H 7.154833 6.270274 8.285653 14.942871 7.170434 43 H 6.736174 6.136502 7.440088 14.699235 7.017228 44 H 3.260703 3.963286 4.084138 10.962319 4.120356 45 H 2.510919 4.179304 2.755040 9.206334 3.738945 46 H 5.626178 6.940561 3.005866 9.654545 6.647216 47 H 6.630826 7.919942 3.470558 10.541468 7.735746 48 H 6.094847 6.952458 4.187727 11.337906 6.996735 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382161 1.552015 0.000000 14 C 4.800843 2.546283 1.563564 0.000000 15 C 5.892658 3.919334 2.561359 1.535075 0.000000 16 C 5.457203 2.975916 2.527140 1.506715 2.481793 17 C 7.231225 4.806179 4.827121 3.916585 4.667189 18 C 6.671943 4.391124 4.280197 3.673761 4.351431 19 C 10.336924 8.958750 8.936018 8.923492 9.274995 20 C 7.371763 5.364806 5.292372 4.938431 5.488178 21 C 8.350895 6.398417 6.529346 6.144765 6.774781 22 C 9.221235 7.474561 7.595012 7.342042 7.890827 23 C 9.219832 7.666273 7.631692 7.541347 7.940086 24 C 8.341013 6.828397 6.606691 6.600963 6.881471 25 C 7.374184 5.635056 5.354018 5.240920 5.571427 26 C 3.312525 2.514831 1.525451 2.537103 2.999980 27 C 3.715937 3.580501 2.535356 3.621631 3.665339 28 C 4.381821 4.716007 3.805714 4.764998 4.657189 29 C 4.702313 5.073126 4.347237 5.118543 5.097997 30 C 4.384531 4.384823 3.844026 4.417016 4.640892 31 C 3.694720 3.103785 2.557414 3.121952 3.619516 32 H 3.128973 4.458043 5.221403 6.626498 7.627079 33 H 1.080455 2.865656 3.583175 4.880838 5.917541 34 H 4.342245 2.648817 1.931200 2.502545 3.100599 35 H 4.928391 2.743329 2.164447 1.092083 2.154364 36 H 8.155214 5.767149 5.886467 4.952468 5.664044 37 H 8.594165 6.547880 6.815845 6.306806 7.048570 38 H 10.055237 8.333134 8.554493 8.271941 8.869200 39 H 8.588118 7.286054 6.949592 7.077632 7.223986 40 H 6.829350 5.151241 4.640702 4.617641 4.798989 41 H 3.990293 3.823663 2.730555 3.865594 3.818446 42 H 5.532887 6.119873 5.430002 6.168894 6.061755 43 H 5.036873 5.061324 4.689295 5.087905 5.351964 44 H 2.734078 1.090068 2.183936 2.822204 4.232524 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056029 4.216836 2.778459 2.167587 1.091074 47 H 6.849174 4.713823 3.512336 2.172840 1.092061 48 H 5.884248 4.246041 2.832837 2.175939 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432240 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607396 5.701690 0.000000 20 C 3.597860 2.533541 1.473743 4.228050 0.000000 21 C 4.718290 3.028509 2.501373 3.717410 1.398649 22 C 5.973411 4.403361 3.772168 2.452424 2.418870 23 C 6.320656 5.197909 4.267122 1.434583 2.793468 24 C 5.540555 4.933103 3.762759 2.453495 2.418333 25 C 4.158852 3.753457 2.486646 3.719286 1.397794 26 C 3.869795 6.254681 5.767529 10.306994 6.776823 27 C 4.879857 7.248537 6.572457 10.556392 7.393281 28 C 6.129543 8.535112 7.920943 11.893982 8.770877 29 C 6.575779 8.987952 8.559429 12.933101 9.559746 30 C 5.868210 8.213341 7.964280 12.739836 9.098858 31 C 4.528698 6.855392 6.612103 11.493211 7.768667 32 H 6.751826 7.928896 7.026134 8.816132 7.098820 33 H 5.744771 7.656020 7.228762 11.259752 8.076933 34 H 2.467279 4.218271 3.204006 7.109709 3.804237 35 H 2.119875 4.263838 4.331059 9.801468 5.703164 36 H 3.490499 1.079167 2.204083 6.596977 2.931632 37 H 4.821437 2.743464 2.723895 4.582593 2.157505 38 H 6.860558 5.068659 4.645479 2.670946 3.401847 39 H 6.182573 5.870449 4.631784 2.672999 3.401125 40 H 3.779635 4.020331 2.684837 4.592615 2.146829 41 H 4.903426 7.154515 6.304339 9.804169 6.939054 42 H 7.639336 10.053447 9.635278 13.952127 10.629977 43 H 6.507177 8.765581 8.657457 13.625005 9.866906 44 H 3.397373 5.168230 5.019734 9.875376 6.133308 45 H 2.561047 3.946379 3.543881 8.121178 4.481851 46 H 2.769884 4.797996 4.201669 8.595227 5.103333 47 H 2.685930 4.466484 4.389498 9.436513 5.581840 48 H 3.436698 5.699860 5.407980 10.257068 6.537265 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408855 2.783443 2.406761 1.384570 0.000000 26 C 8.040426 9.082073 9.041507 7.941099 6.731928 27 C 8.716748 9.626838 9.388693 8.175449 7.089952 28 C 10.096916 11.008823 10.748975 9.515166 8.452080 29 C 10.847928 11.858864 11.725685 10.547476 9.403882 30 C 10.320625 11.430068 11.458562 10.375108 9.144418 31 C 8.965909 10.097675 10.184756 9.151957 7.891107 32 H 7.860059 8.297115 8.026038 7.273510 6.779183 33 H 9.084926 10.039330 10.093020 9.195368 8.148844 34 H 5.125468 6.013217 5.855758 4.742182 3.559129 35 H 6.797680 8.066529 8.396159 7.543705 6.170773 36 H 2.929171 4.245977 5.260098 5.269065 4.273402 37 H 1.084082 2.132247 3.383938 3.866194 3.395602 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141651 1.082833 41 H 8.281419 9.077244 8.707445 7.441546 6.456949 42 H 11.924962 12.925329 12.764083 11.565614 10.443218 43 H 11.041001 12.202584 12.315037 11.278556 10.015403 44 H 7.088254 8.241815 8.554316 7.783761 6.553611 45 H 5.413133 6.510364 6.809736 6.096613 4.911569 46 H 6.457063 7.444757 7.323621 6.168391 4.938013 47 H 6.777600 7.933569 8.086874 7.122807 5.810600 48 H 7.837579 8.941624 8.944102 7.835821 6.553218 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402650 1.383910 0.000000 29 C 2.821892 2.426696 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388999 1.382009 32 H 5.654462 5.647878 6.481374 7.248851 7.254928 33 H 3.143346 3.631258 4.037482 4.053784 3.611986 34 H 3.201370 3.615505 4.998450 5.879952 5.637491 35 H 2.759321 4.034481 4.986283 5.041554 4.089581 36 H 7.308622 8.323799 9.604945 10.027235 9.208444 37 H 8.336615 9.152998 10.518410 11.155099 10.503775 38 H 10.057319 10.647552 12.031129 12.851019 12.375821 39 H 8.167635 8.218690 9.506745 10.632028 10.600656 40 H 5.917650 6.159619 7.500070 8.501837 8.334725 41 H 2.144842 1.081306 2.144790 3.400443 3.865753 42 H 3.904716 3.400367 2.142818 1.083113 2.163824 43 H 3.406627 3.867327 3.376874 2.164217 1.083401 44 H 2.728902 3.973025 4.903427 4.957165 4.024973 45 H 3.460289 4.489798 5.708507 6.125770 5.418165 46 H 3.319377 3.650650 4.732871 5.439528 5.223041 47 H 4.010420 4.727012 5.639307 5.963921 5.412886 48 H 2.673598 3.195739 3.931872 4.243840 3.859689 31 32 33 34 35 31 C 0.000000 32 H 6.506571 0.000000 33 H 3.122770 4.159046 0.000000 34 H 4.436610 4.953900 4.925422 0.000000 35 H 2.823178 7.125534 4.807298 3.501514 0.000000 36 H 7.853484 8.734436 8.586571 5.257767 5.208233 37 H 9.127798 8.318630 9.264303 5.652862 6.806452 38 H 11.028324 9.047099 10.877831 7.035080 8.933789 39 H 9.452499 7.325584 9.465711 5.025025 8.083112 40 H 7.139398 6.425032 7.563239 2.775687 5.630869 41 H 3.363096 5.297674 4.176876 3.177365 4.518861 42 H 3.383895 8.033378 4.818164 6.932243 6.048317 43 H 2.131927 8.044192 4.130790 6.555811 4.557420 44 H 2.788369 5.156174 2.700319 3.637929 2.575051 45 H 4.093894 4.587240 3.794582 2.552588 3.023265 46 H 4.244827 7.389559 6.232605 2.674048 3.059627 47 H 4.434453 8.579518 6.846441 3.908770 2.518381 48 H 3.076398 7.890690 5.746288 3.772772 2.474200 36 37 38 39 40 36 H 0.000000 37 H 2.317614 0.000000 38 H 4.709917 2.457952 0.000000 39 H 6.280776 4.949934 4.294679 0.000000 40 H 4.741727 4.290300 4.949957 2.472309 0.000000 41 H 8.230450 8.829049 10.120191 7.382093 5.480921 42 H 11.088649 12.237481 13.922580 11.609499 9.521061 43 H 9.711304 11.139967 13.116296 11.557288 9.248430 44 H 6.063989 7.097032 9.046765 8.298619 6.114232 45 H 4.854864 5.511835 7.326647 6.668355 4.602441 46 H 5.806269 6.889202 8.469980 6.394315 4.056798 47 H 5.354088 6.961477 8.863543 7.541122 5.151263 48 H 6.693229 8.111948 9.929899 8.103347 5.716780 41 42 43 44 45 41 H 0.000000 42 H 4.282196 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462834 5.955846 4.499705 0.000000 45 H 4.572658 7.183337 6.061994 1.771438 0.000000 46 H 3.491641 6.394389 6.056859 4.763868 4.403367 47 H 4.895425 6.878326 5.991864 4.922459 4.823799 48 H 3.557344 5.139918 4.555437 4.423388 4.740554 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771522 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): 0.2306993 0.0724195 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941680825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000088 -0.000004 0.000015 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000207 -0.000000524 -0.000000364 2 9 -0.000000134 0.000000277 0.000000154 3 9 0.000000164 0.000001008 0.000000796 4 8 -0.000000510 0.000000711 -0.000000115 5 7 0.000000787 -0.000000813 0.000001305 6 7 -0.000001113 -0.000000725 -0.000000363 7 7 0.000000115 -0.000000271 -0.000000184 8 7 0.000000740 -0.000000508 -0.000000017 9 7 0.000000199 -0.000000902 0.000000562 10 6 -0.000001103 0.000001436 0.000001341 11 6 0.000000152 0.000001623 0.000000437 12 6 -0.000000147 0.000001367 0.000000664 13 6 0.000000887 -0.000001211 -0.000000152 14 6 -0.000000508 0.000000235 -0.000000712 15 6 0.000000820 -0.000000338 -0.000000763 16 6 -0.000000283 -0.000000161 -0.000000632 17 6 0.000000106 -0.000000830 0.000000024 18 6 -0.000000595 -0.000000181 -0.000000345 19 6 -0.000001480 0.000000361 -0.000001281 20 6 -0.000000285 -0.000000396 -0.000000498 21 6 -0.000000432 -0.000000640 0.000000008 22 6 -0.000000522 -0.000000611 0.000000179 23 6 0.000000158 -0.000000734 -0.000000117 24 6 0.000000431 -0.000000575 0.000000265 25 6 -0.000000471 0.000000136 -0.000000152 26 6 0.000000405 0.000000377 0.000000001 27 6 -0.000000442 0.000000856 0.000000551 28 6 0.000001443 0.000000457 -0.000000970 29 6 0.000000140 0.000000618 0.000001076 30 6 0.000000058 0.000000558 -0.000000042 31 6 0.000000660 -0.000000219 -0.000000252 32 1 -0.000000540 0.000000049 0.000000890 33 1 -0.000000184 0.000000077 0.000000793 34 1 -0.000000231 0.000000176 -0.000000050 35 1 0.000000576 -0.000000345 -0.000000214 36 1 -0.000000439 -0.000000613 -0.000000555 37 1 -0.000000414 -0.000000797 -0.000000531 38 1 -0.000000550 -0.000000768 -0.000000507 39 1 -0.000000246 0.000000007 -0.000000056 40 1 -0.000000020 -0.000000090 -0.000000190 41 1 0.000000500 0.000000304 0.000000275 42 1 0.000000691 0.000000777 0.000000116 43 1 0.000000508 0.000000387 0.000000069 44 1 0.000000002 -0.000000151 0.000000529 45 1 -0.000000144 -0.000000238 -0.000000095 46 1 0.000000311 0.000000171 -0.000000287 47 1 0.000000358 0.000000142 -0.000000479 48 1 0.000000375 0.000000529 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001378 RMS 0.000000261 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= -9.05D-11 DEPred=-1.06D-10 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.90D-04 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00314 0.00363 0.00785 Eigenvalues --- 0.00979 0.01116 0.01298 0.01555 0.01646 Eigenvalues --- 0.01815 0.01893 0.02012 0.02112 0.02125 Eigenvalues --- 0.02176 0.02183 0.02212 0.02214 0.02224 Eigenvalues --- 0.02229 0.02238 0.02245 0.02248 0.02263 Eigenvalues --- 0.02274 0.02287 0.02296 0.02303 0.02323 Eigenvalues --- 0.02389 0.02503 0.02529 0.02940 0.03339 Eigenvalues --- 0.04397 0.04755 0.05010 0.05115 0.05415 Eigenvalues --- 0.05562 0.05614 0.05937 0.06605 0.06823 Eigenvalues --- 0.07130 0.08314 0.08808 0.09567 0.12683 Eigenvalues --- 0.15328 0.15664 0.15899 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16023 0.16096 0.16286 0.16965 0.17519 Eigenvalues --- 0.19030 0.19349 0.20606 0.22025 0.22346 Eigenvalues --- 0.22492 0.22994 0.23465 0.23616 0.23679 Eigenvalues --- 0.24077 0.24428 0.24850 0.24908 0.24995 Eigenvalues --- 0.25021 0.25223 0.25459 0.25873 0.26533 Eigenvalues --- 0.28464 0.28879 0.29546 0.30297 0.30719 Eigenvalues --- 0.32388 0.33448 0.34010 0.34554 0.34700 Eigenvalues --- 0.34720 0.34961 0.35037 0.35077 0.35477 Eigenvalues --- 0.35533 0.35558 0.35579 0.35586 0.35689 Eigenvalues --- 0.35724 0.36005 0.36053 0.36239 0.36590 Eigenvalues --- 0.38462 0.39454 0.40697 0.42224 0.42801 Eigenvalues --- 0.43392 0.44334 0.46088 0.46294 0.47004 Eigenvalues --- 0.47054 0.47141 0.47284 0.47831 0.48264 Eigenvalues --- 0.48478 0.48664 0.49390 0.51839 0.52399 Eigenvalues --- 0.53115 0.53942 0.54417 0.56241 0.60449 Eigenvalues --- 0.66028 0.67239 1.31088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.22180610D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25966122D-03 Quartic linear search produced a step of -0.00747. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55514 -0.00000 -0.00000 -0.00000 -0.00000 2.55514 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61060 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93288 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57677 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12414 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20811 0.00000 0.00000 -0.00000 -0.00000 2.20811 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 0.00000 1.85362 A18 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 -0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92796 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 0.00000 0.00000 1.88885 A39 1.98298 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16165 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24361 0.00000 -0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 0.00000 0.00000 2.09711 A53 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 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A76 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 -0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14338 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 -0.00000 -0.00000 -0.00000 1.23100 D6 -0.87996 -0.00000 -0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97662 0.00000 -0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 0.00000 0.00000 0.00001 0.00001 0.00205 D9 3.11375 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.925956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928263 6.666799 2 9 0 -2.010742 10.807672 2.820757 3 9 0 2.349032 9.406366 -0.071937 4 8 0 1.087319 8.425780 4.448308 5 7 0 1.127514 11.186794 5.096721 6 7 0 2.119162 10.907696 5.972487 7 7 0 2.735308 12.582018 4.589380 8 7 0 -0.487348 7.382547 6.488941 9 7 0 3.761458 4.252693 11.999748 10 6 0 3.055868 11.767534 5.628232 11 6 0 1.517446 12.184112 4.282637 12 6 0 -0.104811 10.428553 5.106730 13 6 0 -0.056361 9.192574 4.169306 14 6 0 -1.346827 8.332252 4.367487 15 6 0 -1.354404 7.107836 3.441634 16 6 0 -1.471170 7.876923 5.798363 17 6 0 -2.190563 7.235646 8.031530 18 6 0 -0.870980 7.018646 7.765214 19 6 0 2.981963 4.723773 11.286244 20 6 0 0.123610 6.437366 8.684355 21 6 0 -0.112463 6.380366 10.061758 22 6 0 0.818397 5.817834 10.916929 23 6 0 2.013406 5.306396 10.402798 24 6 0 2.264291 5.366640 9.029852 25 6 0 1.324658 5.928349 8.182146 26 6 0 0.058729 9.653790 2.719811 27 6 0 1.168871 9.310355 1.952785 28 6 0 1.266871 9.753461 0.645398 29 6 0 0.295537 10.538315 0.050615 30 6 0 -0.817118 10.888802 0.804697 31 6 0 -0.912041 10.444206 2.109792 32 1 0 4.002396 11.814588 6.147828 33 1 0 0.888589 12.583494 3.500067 34 1 0 0.945327 8.005936 5.317364 35 1 0 -2.208097 8.961256 4.132520 36 1 0 -2.740505 7.011551 8.932611 37 1 0 -1.024823 6.794653 10.475522 38 1 0 0.629642 5.779478 11.983397 39 1 0 3.192137 4.971364 8.633048 40 1 0 1.514392 5.970767 7.116910 41 1 0 1.950867 8.701026 2.384552 42 1 0 0.412456 10.864229 -0.975663 43 1 0 -1.611957 11.500794 0.395484 44 1 0 -0.927152 11.085593 4.823358 45 1 0 -0.254340 10.104963 6.136247 46 1 0 -0.464688 6.500676 3.615427 47 1 0 -2.238525 6.494267 3.627271 48 1 0 -1.365794 7.414815 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468523 3.895176 5.601522 2.836415 0.000000 6 N 5.941241 5.196106 6.232326 3.089940 1.352120 7 N 7.652981 5.366686 5.653481 4.473263 2.188389 8 N 2.551933 5.244787 7.428730 2.780665 4.361004 9 N 9.344258 12.670435 13.201548 9.032714 10.132680 10 C 7.223343 5.871438 6.210206 4.053976 2.082861 11 C 6.630885 4.059530 5.231607 3.786491 1.345148 12 C 4.113018 3.000330 5.821065 2.421940 1.446947 13 C 4.043262 2.871712 4.880550 1.404927 2.497713 14 C 2.845594 2.993470 5.875506 2.437282 3.847409 15 C 3.701020 3.808550 5.598559 2.951674 5.053427 16 C 1.736377 4.212668 7.168930 2.944445 4.266229 17 C 1.719250 6.320116 9.538665 5.000041 5.935849 18 C 2.540900 6.332727 8.802875 4.100832 5.337442 19 C 8.190256 11.558780 12.301851 8.003243 9.138917 20 C 3.985957 7.618190 9.510000 4.777721 6.036224 21 C 4.702078 8.696931 10.858518 6.093769 7.020747 22 C 6.074455 9.922224 11.660857 6.979740 7.924400 23 C 6.760552 10.195350 11.253554 6.785584 7.969839 24 C 6.291625 9.296968 9.958370 5.633307 7.115896 25 C 4.977299 7.979798 9.015311 4.498337 6.099996 26 C 5.268110 2.371569 3.619470 2.356631 3.023591 27 C 6.426090 3.620120 2.345527 2.648916 3.661566 28 C 7.587670 4.072627 1.343919 4.032009 4.678476 29 C 7.827865 3.614576 2.348014 4.942614 5.155182 30 C 6.912361 2.344316 3.604249 4.792625 4.721426 31 C 5.598887 1.358205 4.058528 3.679693 3.692284 32 H 8.002595 6.945582 6.871580 4.782266 3.124724 33 H 6.827749 3.467149 4.998624 4.269103 2.134751 34 H 4.145760 4.777145 5.742487 0.975546 3.193702 35 H 2.841848 2.273527 6.216350 3.353539 4.124197 36 H 2.455348 7.231726 10.616987 6.063106 6.863547 37 H 4.426096 8.698953 11.377734 6.591588 7.270141 38 H 6.772664 10.779997 12.705971 7.999372 8.770020 39 H 7.115431 9.742441 9.805959 5.820249 7.443107 40 H 4.917227 7.367439 8.011210 3.651153 5.606940 41 H 6.571766 4.508057 2.586577 2.254010 3.769988 42 H 8.859713 4.504208 2.586969 5.985059 6.122842 43 H 7.344879 2.553702 4.504947 5.759096 5.450223 44 H 4.190009 2.293865 6.125120 3.357583 2.075241 45 H 3.523563 3.817227 6.768097 2.732919 2.039729 46 H 4.200596 4.644567 5.473273 2.609299 5.166143 47 H 3.440327 4.394066 6.573442 3.932694 5.958968 48 H 4.593705 3.479817 4.883599 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257426 0.000000 8 N 4.414442 6.405337 0.000000 9 N 9.127655 11.195722 7.630028 0.000000 10 C 1.317288 1.358439 5.702921 9.877596 0.000000 11 C 2.201566 1.317425 5.651726 11.291448 2.085883 12 C 2.434167 3.601574 3.366748 10.030104 3.471991 13 C 3.305452 4.411146 2.973661 10.014689 4.294747 14 C 4.606736 5.896912 2.478147 10.049318 5.724889 15 C 5.736708 6.928905 3.180147 10.371365 6.778236 16 C 4.701744 6.426042 1.299697 8.886654 5.971588 17 C 6.024727 8.043400 2.302629 7.750569 7.337498 18 C 5.222981 7.351349 1.381473 6.858664 6.522174 19 C 8.198863 10.327673 6.489939 1.156986 9.035105 20 C 5.596455 7.832402 2.467079 5.385032 6.807988 21 C 6.496077 8.747412 3.729601 4.825978 7.662640 22 C 7.214305 9.458679 4.874461 3.504821 8.268949 23 C 7.142367 9.340858 5.087480 2.591568 8.101203 24 C 6.330233 8.485360 4.253425 3.507516 7.291711 25 C 5.505246 7.692152 2.874891 4.829069 6.604214 26 C 4.049391 4.385645 4.434308 11.357786 4.680777 27 C 4.428606 4.484322 5.199636 11.543089 4.807015 28 C 5.516931 5.070704 6.545649 12.860897 5.664418 29 C 6.207304 5.543428 7.212755 13.939277 6.343518 30 C 5.943749 5.459903 6.686794 13.796031 6.248094 31 C 4.931878 4.901199 5.360137 12.569314 5.465795 32 H 2.097562 2.150168 6.318002 9.564793 1.080792 33 H 3.230398 2.144056 6.154382 12.243374 3.145152 34 H 3.198013 4.967345 1.952886 8.165273 4.324423 35 H 5.089134 6.144582 3.317533 10.940724 6.149933 36 H 6.896278 8.937465 3.344529 7.700269 8.193670 37 H 6.861421 9.070768 4.065381 5.629681 8.054675 38 H 8.040419 10.265469 5.831512 3.484195 9.062643 39 H 6.593171 8.630295 4.893833 3.489310 7.432052 40 H 5.103795 7.182456 2.528721 5.642978 6.180195 41 H 4.215565 4.531965 4.952706 10.747925 4.598473 42 H 7.154825 6.270259 8.285655 14.942875 7.170426 43 H 6.736169 6.136491 7.440089 14.699235 7.017221 44 H 3.260702 3.963287 4.084134 10.962307 4.120354 45 H 2.510919 4.179305 2.755038 9.206321 3.738943 46 H 5.626175 6.940553 3.005876 9.654562 6.647217 47 H 6.630824 7.919935 3.470565 10.541481 7.735747 48 H 6.094841 6.952445 4.187734 11.337920 6.996730 11 12 13 14 15 11 C 0.000000 12 C 2.528405 0.000000 13 C 3.382161 1.552016 0.000000 14 C 4.800842 2.546284 1.563563 0.000000 15 C 5.892655 3.919335 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506715 2.481794 17 C 7.231241 4.806191 4.827127 3.916586 4.667188 18 C 6.671953 4.391129 4.280201 3.673763 4.351436 19 C 10.336923 8.958743 8.936017 8.923493 9.275006 20 C 7.371769 5.364806 5.292374 4.938434 5.488186 21 C 8.350947 6.398452 6.529369 6.144773 6.774783 22 C 9.221280 7.474587 7.595031 7.342049 7.890831 23 C 9.219833 7.666268 7.631693 7.541349 7.940097 24 C 8.340969 6.828360 6.606672 6.600960 6.881490 25 C 7.374138 5.635015 5.353995 5.240916 5.571446 26 C 3.312523 2.514833 1.525451 2.537102 2.999976 27 C 3.715938 3.580502 2.535356 3.621630 3.665334 28 C 4.381821 4.716009 3.805714 4.764997 4.657182 29 C 4.702310 5.073128 4.347237 5.118541 5.097990 30 C 4.384528 4.384826 3.844026 4.417014 4.640885 31 C 3.694716 3.103788 2.557414 3.121951 3.619510 32 H 3.128972 4.458041 5.221400 6.626497 7.627077 33 H 1.080455 2.865655 3.583176 4.880836 5.917538 34 H 4.342250 2.648816 1.931198 2.502542 3.100598 35 H 4.928387 2.743330 2.164446 1.092082 2.154364 36 H 8.155231 5.767161 5.886473 4.952469 5.664042 37 H 8.594255 6.547944 6.815886 6.306821 7.048566 38 H 10.055309 8.333179 8.554522 8.271951 8.869199 39 H 8.588038 7.285993 6.949557 7.077624 7.224010 40 H 6.829258 5.151164 4.640655 4.617630 4.799017 41 H 3.990296 3.823664 2.730555 3.865593 3.818441 42 H 5.532884 6.119876 5.430002 6.168892 6.061748 43 H 5.036868 5.061327 4.689295 5.087903 5.351957 44 H 2.734078 1.090068 2.183938 2.822204 4.232524 45 H 3.301205 1.089484 2.177271 2.732132 4.177781 46 H 6.056027 4.216837 2.778458 2.167586 1.091074 47 H 6.849171 4.713824 3.512335 2.172840 1.092061 48 H 5.884242 4.246040 2.832835 2.175938 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607396 5.701690 0.000000 20 C 3.597860 2.533540 1.473743 4.228050 0.000000 21 C 4.718295 3.028503 2.501373 3.717410 1.398649 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320657 5.197910 4.267123 1.434583 2.793469 24 C 5.540552 4.933107 3.762760 2.453494 2.418333 25 C 4.158848 3.753463 2.486646 3.719286 1.397794 26 C 3.869797 6.254686 5.767532 10.306995 6.776827 27 C 4.879857 7.248541 6.572461 10.556395 7.393285 28 C 6.129544 8.535114 7.920946 11.893986 8.770881 29 C 6.575779 8.987954 8.559432 12.933103 9.559750 30 C 5.868211 8.213344 7.964283 12.739836 9.098860 31 C 4.528700 6.855396 6.612105 11.493210 7.768669 32 H 6.751834 7.928920 7.026150 8.816136 7.098835 33 H 5.744774 7.656031 7.228768 11.259750 8.076937 34 H 2.467278 4.218275 3.204010 7.109712 3.804242 35 H 2.119876 4.263838 4.331060 9.801467 5.703164 36 H 3.490500 1.079167 2.204084 6.596980 2.931633 37 H 4.821447 2.743450 2.723896 4.582591 2.157506 38 H 6.860564 5.068652 4.645479 2.670946 3.401847 39 H 6.182567 5.870455 4.631784 2.672999 3.401125 40 H 3.779626 4.020340 2.684837 4.592614 2.146828 41 H 4.903426 7.154519 6.304343 9.804173 6.939059 42 H 7.639337 10.053449 9.635281 13.952129 10.629980 43 H 6.507178 8.765584 8.657460 13.625005 9.866908 44 H 3.397375 5.168237 5.019734 9.875365 6.133304 45 H 2.561055 3.946395 3.543886 8.121166 4.481849 46 H 2.769886 4.797998 4.201677 8.595244 5.103345 47 H 2.685928 4.466480 4.389501 9.436525 5.581847 48 H 3.436698 5.699859 5.407985 10.257081 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396980 0.000000 25 C 2.408854 2.783443 2.406761 1.384570 0.000000 26 C 8.040448 9.082093 9.041509 7.941082 6.731909 27 C 8.716771 9.626859 9.388697 8.175433 7.089934 28 C 10.096939 11.008844 10.748979 9.515152 8.452064 29 C 10.847949 11.858884 11.725688 10.547461 9.403865 30 C 10.320646 11.430086 11.458563 10.375092 9.144400 31 C 8.965929 10.097693 10.184757 9.151939 7.891088 32 H 7.860133 8.297182 8.026045 7.273452 6.779125 33 H 9.084971 10.039369 10.093020 9.195328 8.148802 34 H 5.125492 6.013238 5.855762 4.742164 3.559106 35 H 6.797687 8.066535 8.396159 7.543699 6.170766 36 H 2.929159 4.245970 5.260102 5.269076 4.273414 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401068 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281443 9.077265 8.707450 7.441531 6.456932 42 H 11.924983 12.925348 12.764087 11.565600 10.443202 43 H 11.041020 12.202601 12.315038 11.278540 10.015386 44 H 7.088281 8.241835 8.554307 7.783723 6.553570 45 H 5.413169 6.510389 6.809727 6.096570 4.911521 46 H 6.457067 7.444764 7.323637 6.168416 4.938040 47 H 6.777591 7.933565 8.086886 7.122835 5.810630 48 H 7.837582 8.941630 8.944114 7.835839 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383910 0.000000 29 C 2.821892 2.426696 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388999 1.382010 32 H 5.654455 5.647870 6.481364 7.248841 7.254919 33 H 3.143346 3.631264 4.037489 4.053786 3.611985 34 H 3.201369 3.615504 4.998450 5.879951 5.637490 35 H 2.759320 4.034479 4.986282 5.041552 4.089580 36 H 7.308627 8.323802 9.604948 10.027237 9.208446 37 H 8.336654 9.153037 10.518447 11.155135 10.503811 38 H 10.057349 10.647583 12.031160 12.851049 12.375849 39 H 8.167603 8.218659 9.506716 10.631999 10.600626 40 H 5.917609 6.159579 7.500033 8.501802 8.334689 41 H 2.144842 1.081306 2.144790 3.400443 3.865753 42 H 3.904716 3.400367 2.142818 1.083113 2.163824 43 H 3.406627 3.867326 3.376874 2.164217 1.083401 44 H 2.728906 3.973031 4.903434 4.957173 4.024981 45 H 3.460290 4.489798 5.708507 6.125772 5.418169 46 H 3.319371 3.650642 4.732862 5.439519 5.223032 47 H 4.010417 4.727007 5.639300 5.963913 5.412879 48 H 2.673592 3.195733 3.931865 4.243830 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506564 0.000000 33 H 3.122768 4.159045 0.000000 34 H 4.436608 4.953905 4.925426 0.000000 35 H 2.823177 7.125531 4.807293 3.501511 0.000000 36 H 7.853487 8.734466 8.586583 5.257772 5.208232 37 H 9.127836 8.318750 9.264383 5.652900 6.806466 38 H 11.028352 9.047203 10.877894 7.035109 8.933798 39 H 9.452467 7.325472 9.465640 5.024991 8.083101 40 H 7.139360 6.424915 7.563157 2.775628 5.630856 41 H 3.363096 5.297668 4.176884 3.177365 4.518860 42 H 3.383895 8.033366 4.818166 6.932242 6.048317 43 H 2.131927 8.044184 4.130787 6.555809 4.557419 44 H 2.788376 5.156172 2.700318 3.637927 2.575050 45 H 4.093897 4.587239 3.794581 2.552584 3.023269 46 H 4.244820 7.389557 6.232603 2.674049 3.059627 47 H 4.434447 8.579517 6.846437 3.908768 2.518380 48 H 3.076388 7.890684 5.746280 3.772772 2.474197 36 37 38 39 40 36 H 0.000000 37 H 2.317581 0.000000 38 H 4.709903 2.457950 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741745 4.290300 4.949957 2.472308 0.000000 41 H 8.230454 8.829087 10.120222 7.382061 5.480879 42 H 11.088651 12.237518 13.922611 11.609470 9.521027 43 H 9.711306 11.140002 13.116324 11.557259 9.248395 44 H 6.063995 7.097089 9.046802 8.298559 6.114161 45 H 4.854881 5.511906 7.326691 6.668287 4.602357 46 H 5.806270 6.889199 8.469982 6.394347 4.056839 47 H 5.354083 6.961454 8.863529 7.541162 5.151312 48 H 6.693226 8.111947 9.929901 8.103369 5.716804 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526560 0.000000 44 H 4.462839 5.955853 4.499713 0.000000 45 H 4.572657 7.183339 6.061998 1.771437 0.000000 46 H 3.491633 6.394379 6.056851 4.763868 4.403370 47 H 4.895420 6.878318 5.991856 4.922459 4.823803 48 H 3.557341 5.139908 4.555426 4.423386 4.740554 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771523 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): 0.2306995 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941076700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000032 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000021 -0.000000378 -0.000000626 2 9 -0.000000097 0.000000223 0.000000141 3 9 0.000000152 0.000000978 0.000000756 4 8 -0.000000244 0.000000687 0.000000001 5 7 0.000000590 -0.000001040 0.000000823 6 7 -0.000001736 0.000001329 0.000000849 7 7 -0.000001122 0.000001571 0.000002255 8 7 0.000000580 -0.000000465 0.000000161 9 7 -0.000000013 -0.000000736 0.000000330 10 6 0.000000994 -0.000001035 -0.000000727 11 6 0.000000544 0.000000461 -0.000000530 12 6 -0.000000450 0.000000897 0.000000558 13 6 0.000000711 -0.000000876 -0.000000140 14 6 -0.000000491 0.000000074 -0.000000501 15 6 0.000000706 -0.000000344 -0.000000729 16 6 -0.000000355 0.000000180 -0.000000427 17 6 0.000000097 -0.000000747 -0.000000310 18 6 -0.000000316 -0.000000233 -0.000000520 19 6 -0.000001044 0.000000042 -0.000000799 20 6 -0.000000167 -0.000000442 -0.000000455 21 6 -0.000000378 -0.000000668 0.000000044 22 6 -0.000000584 -0.000000535 0.000000023 23 6 -0.000000013 -0.000000599 -0.000000282 24 6 0.000000271 -0.000000518 0.000000135 25 6 -0.000000333 -0.000000014 -0.000000148 26 6 0.000000215 0.000000282 0.000000057 27 6 -0.000000234 0.000000786 0.000000536 28 6 0.000001406 0.000000533 -0.000000710 29 6 0.000000182 0.000000558 0.000000831 30 6 0.000000106 0.000000564 0.000000066 31 6 0.000000641 0.000000017 -0.000000179 32 1 -0.000000499 0.000000203 0.000000948 33 1 -0.000000225 0.000000020 0.000000634 34 1 -0.000000092 0.000000121 0.000000099 35 1 0.000000341 -0.000000280 -0.000000146 36 1 -0.000000370 -0.000000642 -0.000000635 37 1 -0.000000411 -0.000000748 -0.000000473 38 1 -0.000000541 -0.000000750 -0.000000410 39 1 -0.000000178 -0.000000044 -0.000000072 40 1 -0.000000003 -0.000000113 -0.000000138 41 1 0.000000472 0.000000367 0.000000241 42 1 0.000000641 0.000000780 0.000000165 43 1 0.000000478 0.000000397 0.000000047 44 1 -0.000000069 -0.000000135 0.000000339 45 1 -0.000000193 -0.000000338 -0.000000067 46 1 0.000000296 0.000000143 -0.000000325 47 1 0.000000367 0.000000077 -0.000000522 48 1 0.000000390 0.000000389 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001138 RMS 0.000000202 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= -2.96D-11 DEPred=-5.93D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.18D-04 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00279 0.00306 0.00361 0.00783 Eigenvalues --- 0.00980 0.01117 0.01293 0.01561 0.01645 Eigenvalues --- 0.01815 0.01893 0.02010 0.02112 0.02126 Eigenvalues --- 0.02175 0.02183 0.02212 0.02215 0.02225 Eigenvalues --- 0.02228 0.02238 0.02244 0.02249 0.02263 Eigenvalues --- 0.02272 0.02280 0.02295 0.02302 0.02323 Eigenvalues --- 0.02396 0.02503 0.02530 0.03220 0.03488 Eigenvalues --- 0.04372 0.04788 0.05000 0.05120 0.05404 Eigenvalues --- 0.05570 0.05616 0.05939 0.06594 0.06796 Eigenvalues --- 0.07129 0.08314 0.08828 0.09546 0.12661 Eigenvalues --- 0.15363 0.15641 0.15896 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16019 0.16093 0.16354 0.16957 0.17496 Eigenvalues --- 0.19093 0.19435 0.20572 0.22026 0.22340 Eigenvalues --- 0.22457 0.22978 0.23461 0.23577 0.23728 Eigenvalues --- 0.24067 0.24429 0.24843 0.24916 0.24994 Eigenvalues --- 0.25031 0.25225 0.25505 0.25873 0.26506 Eigenvalues --- 0.28312 0.28851 0.29535 0.30178 0.30758 Eigenvalues --- 0.32434 0.33523 0.34031 0.34538 0.34707 Eigenvalues --- 0.34726 0.34950 0.35003 0.35053 0.35473 Eigenvalues --- 0.35533 0.35560 0.35583 0.35589 0.35684 Eigenvalues --- 0.35758 0.35985 0.36045 0.36228 0.36671 Eigenvalues --- 0.38582 0.39557 0.40525 0.42223 0.42801 Eigenvalues --- 0.43390 0.44176 0.46089 0.46228 0.46954 Eigenvalues --- 0.47049 0.47154 0.47285 0.47810 0.48184 Eigenvalues --- 0.48444 0.48719 0.49528 0.51742 0.52343 Eigenvalues --- 0.53105 0.53946 0.54585 0.56511 0.60385 Eigenvalues --- 0.66157 0.67318 1.30841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.59009025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24448552D-03 Quartic linear search produced a step of -0.33399. Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 -0.00000 0.00000 1.84351 R7 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 0.00000 -0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57677 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20811 0.00000 0.00000 0.00000 0.00000 2.20811 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92468 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.336068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928257 6.666797 2 9 0 -2.010744 10.807676 2.820753 3 9 0 2.349032 9.406363 -0.071935 4 8 0 1.087314 8.425777 4.448304 5 7 0 1.127517 11.186785 5.096726 6 7 0 2.119159 10.907684 5.972497 7 7 0 2.735315 12.582011 4.589403 8 7 0 -0.487350 7.382547 6.488938 9 7 0 3.761468 4.252713 11.999747 10 6 0 3.055873 11.767512 5.628243 11 6 0 1.517456 12.184105 4.282647 12 6 0 -0.104812 10.428550 5.106730 13 6 0 -0.056366 9.192572 4.169304 14 6 0 -1.346832 8.332251 4.367484 15 6 0 -1.354413 7.107837 3.441629 16 6 0 -1.471174 7.876921 5.798360 17 6 0 -2.190564 7.235642 8.031527 18 6 0 -0.870981 7.018646 7.765210 19 6 0 2.981971 4.723790 11.286242 20 6 0 0.123611 6.437369 8.684352 21 6 0 -0.112464 6.380364 10.061755 22 6 0 0.818398 5.817836 10.916926 23 6 0 2.013412 5.306408 10.402796 24 6 0 2.264298 5.366656 9.029851 25 6 0 1.324663 5.928361 8.182144 26 6 0 0.058725 9.653790 2.719810 27 6 0 1.168868 9.310353 1.952785 28 6 0 1.266870 9.753459 0.645398 29 6 0 0.295538 10.538315 0.050614 30 6 0 -0.817117 10.888804 0.804695 31 6 0 -0.912042 10.444208 2.109790 32 1 0 4.002399 11.814561 6.147845 33 1 0 0.888602 12.583492 3.500077 34 1 0 0.945322 8.005933 5.317361 35 1 0 -2.208103 8.961257 4.132521 36 1 0 -2.740505 7.011546 8.932609 37 1 0 -1.024827 6.794644 10.475518 38 1 0 0.629642 5.779478 11.983394 39 1 0 3.192147 4.971387 8.633047 40 1 0 1.514398 5.970782 7.116908 41 1 0 1.950862 8.701023 2.384553 42 1 0 0.412459 10.864229 -0.975663 43 1 0 -1.611954 11.500797 0.395481 44 1 0 -0.927150 11.085595 4.823358 45 1 0 -0.254345 10.104958 6.136246 46 1 0 -0.464698 6.500675 3.615420 47 1 0 -2.238534 6.494270 3.627266 48 1 0 -1.365805 7.414819 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416545 0.000000 4 O 4.654320 4.233240 4.794377 0.000000 5 N 5.468524 3.895184 5.601523 2.836412 0.000000 6 N 5.941237 5.196113 6.232332 3.089940 1.352119 7 N 7.652982 5.366699 5.653497 4.473265 2.188389 8 N 2.551934 5.244789 7.428725 2.780662 4.360995 9 N 9.344258 12.670434 13.201538 9.032710 10.132657 10 C 7.223340 5.871448 6.210208 4.053970 2.082862 11 C 6.630890 4.059542 5.231611 3.786488 1.345148 12 C 4.113021 3.000334 5.821064 2.421939 1.446947 13 C 4.043263 2.871714 4.880549 1.404927 2.497714 14 C 2.845593 2.993473 5.875507 2.437283 3.847410 15 C 3.701019 3.808551 5.598559 2.951675 5.053428 16 C 1.736377 4.212672 7.168928 2.944444 4.266226 17 C 1.719250 6.320121 9.538662 5.000039 5.935844 18 C 2.540900 6.332730 8.802871 4.100830 5.337433 19 C 8.190256 11.558779 12.301841 8.003238 9.138896 20 C 3.985957 7.618192 9.509994 4.777718 6.036211 21 C 4.702078 8.696934 10.858514 6.093768 7.020737 22 C 6.074455 9.922226 11.660851 6.979738 7.924386 23 C 6.760552 10.195349 11.253545 6.785580 7.969819 24 C 6.291626 9.296966 9.958360 5.633301 7.115873 25 C 4.977299 7.979797 9.015302 4.498331 6.099975 26 C 5.268111 2.371570 3.619470 2.356630 3.023594 27 C 6.426090 3.620120 2.345527 2.648914 3.661567 28 C 7.587671 4.072627 1.343918 4.032007 4.678479 29 C 7.827868 3.614576 2.348014 4.942611 5.155187 30 C 6.912365 2.344316 3.604249 4.792625 4.721433 31 C 5.598891 1.358205 4.058528 3.679693 3.692291 32 H 8.002589 6.945592 6.871587 4.782261 3.124724 33 H 6.827757 3.467162 4.998627 4.269100 2.134751 34 H 4.145759 4.777147 5.742484 0.975546 3.193696 35 H 2.841847 2.273532 6.216353 3.353540 4.124200 36 H 2.455348 7.231731 10.616984 6.063104 6.863542 37 H 4.426096 8.698959 11.377731 6.591588 7.270137 38 H 6.772664 10.780000 12.705966 7.999371 8.770008 39 H 7.115432 9.742438 9.805946 5.820241 7.443080 40 H 4.917229 7.367436 8.011199 3.651143 5.606916 41 H 6.571763 4.508057 2.586577 2.254007 3.769986 42 H 8.859716 4.504207 2.586969 5.985056 6.122847 43 H 7.344886 2.553702 4.504947 5.759095 5.450230 44 H 4.190017 2.293870 6.125119 3.357583 2.075241 45 H 3.523563 3.817229 6.768096 2.732919 2.039729 46 H 4.200594 4.644567 5.473270 2.609301 5.166144 47 H 3.440324 4.394067 6.573442 3.932695 5.958969 48 H 4.593702 3.479815 4.883602 3.355284 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414430 6.405328 0.000000 9 N 9.127626 11.195687 7.630028 0.000000 10 C 1.317288 1.358439 5.702907 9.877557 0.000000 11 C 2.201566 1.317425 5.651719 11.291421 2.085883 12 C 2.434167 3.601575 3.366745 10.030093 3.471992 13 C 3.305453 4.411152 2.973658 10.014684 4.294747 14 C 4.606736 5.896917 2.478147 10.049318 5.724888 15 C 5.736709 6.928913 3.180150 10.371372 6.778235 16 C 4.701738 6.426041 1.299697 8.886654 5.971583 17 C 6.024716 8.043392 2.302629 7.750569 7.337487 18 C 5.222966 7.351337 1.381473 6.858663 6.522158 19 C 8.198834 10.327640 6.489939 1.156987 9.035067 20 C 5.596435 7.832383 2.467079 5.385031 6.807965 21 C 6.496060 8.747395 3.729602 4.825977 7.662621 22 C 7.214285 9.458657 4.874462 3.504821 8.268924 23 C 7.142340 9.340829 5.087480 2.591568 8.101169 24 C 6.330203 8.485328 4.253425 3.507516 7.291672 25 C 5.505218 7.692125 2.874890 4.829069 6.604180 26 C 4.049396 4.385657 4.434306 11.357780 4.680780 27 C 4.428612 4.484335 5.199633 11.543082 4.807018 28 C 5.516939 5.070721 6.545646 12.860889 5.664423 29 C 6.207312 5.543447 7.212753 13.939270 6.343526 30 C 5.943758 5.459921 6.686793 13.796026 6.248104 31 C 4.931886 4.901214 5.360137 12.569310 5.465803 32 H 2.097562 2.150168 6.317986 9.564745 1.080792 33 H 3.230397 2.144057 6.154378 12.243350 3.145152 34 H 3.198008 4.967342 1.952883 8.165269 4.324414 35 H 5.089134 6.144589 3.317532 10.940723 6.149935 36 H 6.896266 8.937456 3.344529 7.700270 8.193659 37 H 6.861410 9.070757 4.065382 5.629681 8.054663 38 H 8.040400 10.265448 5.831513 3.484194 9.062620 39 H 6.593136 8.630258 4.893833 3.489311 7.432007 40 H 5.103764 7.182428 2.528720 5.642977 6.180158 41 H 4.215569 4.531975 4.952700 10.747917 4.598471 42 H 7.154833 6.270278 8.285653 14.942867 7.170435 43 H 6.736178 6.136510 7.440090 14.699230 7.017233 44 H 3.260701 3.963287 4.084134 10.962298 4.120355 45 H 2.510917 4.179304 2.755033 9.206312 3.738943 46 H 5.626176 6.940560 3.005881 9.654572 6.647214 47 H 6.630824 7.919942 3.470569 10.541491 7.735745 48 H 6.094844 6.952456 4.187736 11.337926 6.996732 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382163 1.552017 0.000000 14 C 4.800846 2.546285 1.563564 0.000000 15 C 5.892659 3.919336 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506715 2.481794 17 C 7.231238 4.806190 4.827126 3.916586 4.667188 18 C 6.671945 4.391126 4.280198 3.673763 4.351438 19 C 10.336898 8.958733 8.936012 8.923494 9.275012 20 C 7.371756 5.364801 5.292371 4.938434 5.488190 21 C 8.350937 6.398449 6.529368 6.144774 6.774786 22 C 9.221265 7.474582 7.595029 7.342050 7.890835 23 C 9.219811 7.666259 7.631689 7.541350 7.940103 24 C 8.340943 6.828348 6.606666 6.600961 6.881497 25 C 7.374116 5.635005 5.353989 5.240916 5.571453 26 C 3.312529 2.514833 1.525451 2.537103 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665334 28 C 4.381827 4.716009 3.805714 4.764998 4.657182 29 C 4.702320 5.073129 4.347237 5.118542 5.097990 30 C 4.384540 4.384828 3.844026 4.417016 4.640885 31 C 3.694727 3.103790 2.557415 3.121952 3.619510 32 H 3.128972 4.458041 5.221401 6.626496 7.627076 33 H 1.080455 2.865655 3.583179 4.880842 5.917544 34 H 4.342245 2.648815 1.931198 2.502543 3.100601 35 H 4.928395 2.743331 2.164447 1.092082 2.154364 36 H 8.155228 5.767161 5.886472 4.952468 5.664043 37 H 8.594250 6.547945 6.815887 6.306821 7.048568 38 H 10.055295 8.333175 8.554521 8.271951 8.869203 39 H 8.588007 7.285979 6.949550 7.077624 7.224019 40 H 6.829234 5.151151 4.640647 4.617630 4.799026 41 H 3.990296 3.823663 2.730553 3.865592 3.818441 42 H 5.532894 6.119877 5.430002 6.168893 6.061748 43 H 5.036882 5.061330 4.689296 5.087906 5.351957 44 H 2.734079 1.090068 2.183939 2.822208 4.232527 45 H 3.301206 1.089484 2.177270 2.732130 4.177780 46 H 6.056030 4.216838 2.778458 2.167587 1.091073 47 H 6.849176 4.713825 3.512336 2.172840 1.092061 48 H 5.884248 4.246041 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607396 5.701690 0.000000 20 C 3.597860 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398649 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320657 5.197910 4.267123 1.434583 2.793469 24 C 5.540552 4.933108 3.762760 2.453494 2.418334 25 C 4.158848 3.753463 2.486646 3.719286 1.397794 26 C 3.869797 6.254685 5.767531 10.306989 6.776824 27 C 4.879856 7.248539 6.572457 10.556388 7.393280 28 C 6.129543 8.535113 7.920943 11.893978 8.770877 29 C 6.575780 8.987955 8.559430 12.933096 9.559746 30 C 5.868213 8.213346 7.964283 12.739831 9.098859 31 C 4.528702 6.855398 6.612106 11.493206 7.768668 32 H 6.751826 7.928906 7.026131 8.816090 7.098807 33 H 5.744777 7.656031 7.228763 11.259729 8.076927 34 H 2.467277 4.218273 3.204007 7.109708 3.804238 35 H 2.119875 4.263837 4.331059 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821448 2.743449 2.723897 4.582591 2.157506 38 H 6.860564 5.068651 4.645479 2.670945 3.401847 39 H 6.182567 5.870456 4.631784 2.672999 3.401125 40 H 3.779627 4.020341 2.684837 4.592614 2.146828 41 H 4.903423 7.154514 6.304337 9.804164 6.939052 42 H 7.639337 10.053450 9.635279 13.952122 10.629977 43 H 6.507181 8.765588 8.657461 13.625001 9.866908 44 H 3.397379 5.168240 5.019734 9.875357 6.133301 45 H 2.561053 3.946392 3.543881 8.121156 4.481842 46 H 2.769887 4.797999 4.201681 8.595252 5.103351 47 H 2.685929 4.466481 4.389505 9.436534 5.581853 48 H 3.436698 5.699859 5.407987 10.257087 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040447 9.082090 9.041505 7.941076 6.731903 27 C 8.716768 9.626855 9.388691 8.175425 7.089927 28 C 10.096936 11.008840 10.748972 9.515144 8.452057 29 C 10.847948 11.858881 11.725682 10.547453 9.403859 30 C 10.320646 11.430085 11.458559 10.375087 9.144396 31 C 8.965930 10.097692 10.184754 9.151935 7.891084 32 H 7.860108 8.297151 8.026004 7.273407 6.779086 33 H 9.084963 10.039357 10.093002 9.195307 8.148784 34 H 5.125491 6.013236 5.855758 4.742158 3.559099 35 H 6.797686 8.066533 8.396158 7.543698 6.170765 36 H 2.929158 4.245969 5.260103 5.269078 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281438 9.077259 8.707442 7.441521 6.456922 42 H 11.924982 12.925345 12.764081 11.565592 10.443196 43 H 11.041022 12.202601 12.315035 11.278536 10.015383 44 H 7.088281 8.241832 8.554300 7.783713 6.553562 45 H 5.413166 6.510384 6.809718 6.096559 4.911511 46 H 6.457072 7.444770 7.323645 6.168426 4.938049 47 H 6.777595 7.933570 8.086894 7.122846 5.810640 48 H 7.837585 8.941634 8.944120 7.835846 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654460 5.647875 6.481372 7.248851 7.254931 33 H 3.143353 3.631267 4.037495 4.053797 3.611999 34 H 3.201368 3.615502 4.998448 5.879949 5.637490 35 H 2.759323 4.034482 4.986286 5.041557 4.089585 36 H 7.308626 8.323800 9.604947 10.027237 9.208449 37 H 8.336655 9.153036 10.518447 11.155136 10.503814 38 H 10.057347 10.647580 12.031157 12.851046 12.375849 39 H 8.167595 8.218648 9.506705 10.631989 10.600619 40 H 5.917602 6.159569 7.500024 8.501794 8.334683 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400367 2.142818 1.083113 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728907 3.973030 4.903434 4.957173 4.024983 45 H 3.460289 4.489797 5.708507 6.125772 5.418170 46 H 3.319371 3.650641 4.732860 5.439516 5.223030 47 H 4.010417 4.727007 5.639301 5.963914 5.412880 48 H 2.673593 3.195735 3.931867 4.243830 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506573 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436609 4.953895 4.925423 0.000000 35 H 2.823182 7.125532 4.807302 3.501511 0.000000 36 H 7.853489 8.734450 8.586583 5.257770 5.208231 37 H 9.127839 8.318733 9.264381 5.652901 6.806465 38 H 11.028352 9.047174 10.877883 7.035108 8.933797 39 H 9.452461 7.325420 9.465614 5.024984 8.083100 40 H 7.139355 6.424873 7.563136 2.775618 5.630855 41 H 3.363096 5.297669 4.176884 3.177361 4.518861 42 H 3.383895 8.033378 4.818177 6.932240 6.048321 43 H 2.131927 8.044197 4.130802 6.555810 4.557425 44 H 2.788379 5.156172 2.700319 3.637927 2.575055 45 H 4.093898 4.587238 3.794581 2.552583 3.023266 46 H 4.244819 7.389555 6.232607 2.674053 3.059627 47 H 4.434448 8.579515 6.846444 3.908770 2.518379 48 H 3.076387 7.890686 5.746288 3.772774 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709902 2.457950 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741747 4.290300 4.949957 2.472308 0.000000 41 H 8.230449 8.829084 10.120217 7.382049 5.480867 42 H 11.088652 12.237518 13.922608 11.609460 9.521019 43 H 9.711310 11.140006 13.116325 11.557252 9.248391 44 H 6.063998 7.097092 9.046800 8.298547 6.114151 45 H 4.854878 5.511906 7.326688 6.668274 4.602344 46 H 5.806271 6.889202 8.469988 6.394358 4.056850 47 H 5.354083 6.961455 8.863534 7.541174 5.151324 48 H 6.693226 8.111949 9.929905 8.103378 5.716812 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955854 4.499716 0.000000 45 H 4.572655 7.183339 6.062000 1.771437 0.000000 46 H 3.491632 6.394376 6.056849 4.763871 4.403370 47 H 4.895420 6.878319 5.991858 4.922462 4.823801 48 H 3.557344 5.139908 4.555424 4.423388 4.740553 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306992 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942837355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3158 1673. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2413 2235. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000000413 -0.000000572 2 9 0.000000099 0.000000075 0.000000198 3 9 0.000000346 0.000000936 0.000000596 4 8 -0.000000152 0.000000419 0.000000046 5 7 0.000000395 -0.000000487 0.000000801 6 7 -0.000000665 -0.000000338 -0.000000302 7 7 -0.000000026 -0.000000369 0.000000218 8 7 0.000000278 -0.000000399 0.000000102 9 7 -0.000000198 -0.000000623 0.000000138 10 6 -0.000000636 0.000001188 0.000001453 11 6 -0.000000119 0.000001178 0.000000587 12 6 -0.000000438 0.000000567 0.000000485 13 6 0.000000637 -0.000000574 -0.000000190 14 6 -0.000000167 0.000000010 -0.000000413 15 6 0.000000633 -0.000000105 -0.000000639 16 6 -0.000000173 0.000000107 -0.000000416 17 6 -0.000000005 -0.000000701 -0.000000311 18 6 -0.000000266 -0.000000326 -0.000000371 19 6 -0.000000637 -0.000000257 -0.000000369 20 6 -0.000000133 -0.000000430 -0.000000379 21 6 -0.000000368 -0.000000564 -0.000000201 22 6 -0.000000551 -0.000000546 -0.000000072 23 6 -0.000000165 -0.000000497 -0.000000308 24 6 0.000000160 -0.000000438 0.000000048 25 6 -0.000000454 -0.000000045 -0.000000165 26 6 0.000000060 0.000000359 0.000000001 27 6 0.000000020 0.000000709 0.000000351 28 6 0.000001061 0.000000565 -0.000000337 29 6 0.000000317 0.000000582 0.000000583 30 6 0.000000188 0.000000501 0.000000124 31 6 0.000000478 0.000000108 0.000000002 32 1 -0.000000427 0.000000171 0.000000866 33 1 -0.000000202 0.000000100 0.000000603 34 1 -0.000000115 0.000000151 0.000000122 35 1 0.000000292 -0.000000109 -0.000000276 36 1 -0.000000348 -0.000000673 -0.000000606 37 1 -0.000000426 -0.000000747 -0.000000458 38 1 -0.000000516 -0.000000772 -0.000000354 39 1 -0.000000141 -0.000000084 -0.000000051 40 1 0.000000005 -0.000000106 -0.000000155 41 1 0.000000403 0.000000458 0.000000191 42 1 0.000000617 0.000000782 0.000000189 43 1 0.000000437 0.000000398 0.000000066 44 1 -0.000000149 -0.000000040 0.000000209 45 1 -0.000000155 -0.000000236 0.000000023 46 1 0.000000349 0.000000141 -0.000000321 47 1 0.000000362 0.000000039 -0.000000525 48 1 0.000000429 0.000000334 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 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 0.000000688 RMS 0.000000140 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= -9.55D-12 DEPred=-5.34D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 4.29D-05 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00285 0.00306 0.00384 0.00780 Eigenvalues --- 0.00982 0.01118 0.01302 0.01535 0.01646 Eigenvalues --- 0.01816 0.01898 0.02017 0.02113 0.02125 Eigenvalues --- 0.02176 0.02183 0.02212 0.02215 0.02225 Eigenvalues --- 0.02231 0.02238 0.02244 0.02249 0.02264 Eigenvalues --- 0.02275 0.02293 0.02295 0.02305 0.02325 Eigenvalues --- 0.02401 0.02504 0.02530 0.03213 0.03587 Eigenvalues --- 0.04366 0.04760 0.05009 0.05116 0.05399 Eigenvalues --- 0.05558 0.05617 0.05942 0.06594 0.06806 Eigenvalues --- 0.07139 0.08313 0.08850 0.09529 0.12651 Eigenvalues --- 0.15357 0.15611 0.15893 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16012 Eigenvalues --- 0.16017 0.16075 0.16328 0.16933 0.17490 Eigenvalues --- 0.19090 0.19449 0.20595 0.22026 0.22299 Eigenvalues --- 0.22419 0.22970 0.23468 0.23509 0.23696 Eigenvalues --- 0.24080 0.24421 0.24834 0.24909 0.24994 Eigenvalues --- 0.25030 0.25222 0.25496 0.25870 0.26493 Eigenvalues --- 0.28106 0.28835 0.29535 0.30183 0.30797 Eigenvalues --- 0.32474 0.33556 0.34071 0.34538 0.34705 Eigenvalues --- 0.34736 0.34922 0.34965 0.35045 0.35473 Eigenvalues --- 0.35533 0.35562 0.35584 0.35588 0.35680 Eigenvalues --- 0.35792 0.35954 0.36047 0.36220 0.36708 Eigenvalues --- 0.38645 0.39513 0.40371 0.42223 0.42798 Eigenvalues --- 0.43386 0.44104 0.46089 0.46114 0.46922 Eigenvalues --- 0.47054 0.47161 0.47265 0.47769 0.48125 Eigenvalues --- 0.48419 0.48749 0.49674 0.51724 0.52303 Eigenvalues --- 0.53099 0.53942 0.54929 0.56739 0.60308 Eigenvalues --- 0.66136 0.67377 1.30603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.30273520D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23207433D-03 Quartic linear search produced a step of -0.49278. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 -0.00000 0.00000 0.00000 1.84351 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 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1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20811 0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90850 0.00000 -0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 -0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 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-0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 -0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13803 0.00000 -0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00388 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.561949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928278 6.666803 2 9 0 -2.010744 10.807665 2.820754 3 9 0 2.349041 9.406379 -0.071934 4 8 0 1.087325 8.425784 4.448308 5 7 0 1.127507 11.186803 5.096714 6 7 0 2.119160 10.907717 5.972477 7 7 0 2.735277 12.582057 4.589381 8 7 0 -0.487342 7.382541 6.488940 9 7 0 3.761441 4.252660 11.999751 10 6 0 3.055855 11.767566 5.628223 11 6 0 1.517423 12.184132 4.282634 12 6 0 -0.104811 10.428551 5.106731 13 6 0 -0.056357 9.192572 4.169305 14 6 0 -1.346820 8.332245 4.367484 15 6 0 -1.354389 7.107826 3.441635 16 6 0 -1.471163 7.876922 5.798362 17 6 0 -2.190554 7.235660 8.031534 18 6 0 -0.870974 7.018649 7.765215 19 6 0 2.981950 4.723746 11.286245 20 6 0 0.123613 6.437363 8.684356 21 6 0 -0.112445 6.380399 10.061764 22 6 0 0.818410 5.817860 10.916935 23 6 0 2.013399 5.306377 10.402799 24 6 0 2.264268 5.366584 9.029849 25 6 0 1.324639 5.928301 8.182143 26 6 0 0.058732 9.653791 2.719810 27 6 0 1.168876 9.310361 1.952786 28 6 0 1.266877 9.753468 0.645399 29 6 0 0.295540 10.538318 0.050615 30 6 0 -0.817118 10.888799 0.804695 31 6 0 -0.912041 10.444203 2.109791 32 1 0 4.002383 11.814631 6.147818 33 1 0 0.888557 12.583507 3.500068 34 1 0 0.945331 8.005937 5.317363 35 1 0 -2.208093 8.961244 4.132513 36 1 0 -2.740495 7.011571 8.932617 37 1 0 -1.024787 6.794722 10.475529 38 1 0 0.629669 5.779533 11.983407 39 1 0 3.192097 4.971273 8.633041 40 1 0 1.514360 5.970691 7.116903 41 1 0 1.950874 8.701035 2.384554 42 1 0 0.412459 10.864233 -0.975662 43 1 0 -1.611958 11.500789 0.395481 44 1 0 -0.927162 11.085584 4.823369 45 1 0 -0.254328 10.104956 6.136248 46 1 0 -0.464673 6.500668 3.615433 47 1 0 -2.238509 6.494256 3.627269 48 1 0 -1.365775 7.414805 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900061 0.000000 3 F 8.713719 5.416545 0.000000 4 O 4.654317 4.233240 4.794380 0.000000 5 N 5.468508 3.895171 5.601515 2.836419 0.000000 6 N 5.941234 5.196101 6.232315 3.089946 1.352118 7 N 7.652966 5.366677 5.653491 4.473282 2.188389 8 N 2.551934 5.244789 7.428732 2.780667 4.361014 9 N 9.344257 12.670445 13.201563 9.032726 10.132712 10 C 7.223334 5.871431 6.210199 4.053988 2.082861 11 C 6.630867 4.059521 5.231612 3.786504 1.345149 12 C 4.113001 3.000332 5.821064 2.421938 1.446947 13 C 4.043255 2.871713 4.880549 1.404926 2.497715 14 C 2.845593 2.993472 5.875507 2.437282 3.847411 15 C 3.701030 3.808556 5.598562 2.951672 5.053429 16 C 1.736377 4.212665 7.168931 2.944445 4.266228 17 C 1.719250 6.320109 9.538665 5.000039 5.935842 18 C 2.540900 6.332725 8.802877 4.100833 5.337446 19 C 8.190254 11.558789 12.301864 8.003254 9.138947 20 C 3.985957 7.618192 9.510005 4.777726 6.036237 21 C 4.702078 8.696922 10.858513 6.093762 7.020735 22 C 6.074455 9.922218 11.660855 6.979736 7.924397 23 C 6.760551 10.195357 11.253564 6.785593 7.969865 24 C 6.291623 9.296986 9.958393 5.633331 7.115949 25 C 4.977297 7.979816 9.015332 4.498362 6.100047 26 C 5.268103 2.371570 3.619470 2.356631 3.023588 27 C 6.426086 3.620120 2.345527 2.648916 3.661562 28 C 7.587667 4.072628 1.343918 4.032010 4.678470 29 C 7.827860 3.614576 2.348014 4.942613 5.155174 30 C 6.912354 2.344316 3.604249 4.792626 4.721419 31 C 5.598879 1.358205 4.058528 3.679693 3.692279 32 H 8.002587 6.945576 6.871574 4.782277 3.124723 33 H 6.827725 3.467135 4.998635 4.269114 2.134750 34 H 4.145755 4.777145 5.742487 0.975546 3.193709 35 H 2.841845 2.273528 6.216348 3.353539 4.124200 36 H 2.455348 7.231717 10.616987 6.063104 6.863538 37 H 4.426097 8.698931 11.377717 6.591568 7.270103 38 H 6.772665 10.779985 12.705962 7.999362 8.770002 39 H 7.115429 9.742469 9.805993 5.820284 7.443181 40 H 4.917224 7.367467 8.011244 3.651197 5.607018 41 H 6.571763 4.508057 2.586576 2.254010 3.769986 42 H 8.859708 4.504208 2.586969 5.985059 6.122834 43 H 7.344872 2.553703 4.504946 5.759096 5.450216 44 H 4.189977 2.293873 6.125130 3.357583 2.075242 45 H 3.523551 3.817237 6.768091 2.732909 2.039728 46 H 4.200605 4.644574 5.473282 2.609300 5.166148 47 H 3.440344 4.394068 6.573445 3.932693 5.958970 48 H 4.593713 3.479824 4.883600 3.355277 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414460 6.405355 0.000000 9 N 9.127700 11.195778 7.630029 0.000000 10 C 1.317288 1.358439 5.702940 9.877654 0.000000 11 C 2.201566 1.317425 5.651738 11.291490 2.085883 12 C 2.434166 3.601575 3.366751 10.030118 3.471992 13 C 3.305454 4.411156 2.973663 10.014699 4.294752 14 C 4.606742 5.896920 2.478147 10.049320 5.724896 15 C 5.736712 6.928917 3.180143 10.371357 6.778244 16 C 4.701750 6.426046 1.299698 8.886655 5.971595 17 C 6.024728 8.043394 2.302629 7.750566 7.337498 18 C 5.222993 7.351359 1.381473 6.858663 6.522188 19 C 8.198904 10.327724 6.489939 1.156987 9.035158 20 C 5.596478 7.832425 2.467079 5.385031 6.808015 21 C 6.496071 8.747403 3.729599 4.825977 7.662635 22 C 7.214310 9.458683 4.874460 3.504821 8.268957 23 C 7.142405 9.340902 5.087480 2.591568 8.101250 24 C 6.330303 8.485438 4.253429 3.507516 7.291793 25 C 5.505313 7.692224 2.874896 4.829069 6.604289 26 C 4.049387 4.385651 4.434311 11.357798 4.680775 27 C 4.428600 4.484333 5.199639 11.543103 4.807014 28 C 5.516923 5.070711 6.545652 12.860911 5.664412 29 C 6.207293 5.543427 7.212757 13.939290 6.343508 30 C 5.943740 5.459897 6.686796 13.796043 6.248085 31 C 4.931872 4.901195 5.360139 12.569326 5.465789 32 H 2.097562 2.150169 6.318023 9.564861 1.080791 33 H 3.230397 2.144057 6.154389 12.243410 3.145152 34 H 3.198026 4.967367 1.952887 8.165284 4.324442 35 H 5.089139 6.144585 3.317534 10.940727 6.149938 36 H 6.896277 8.937455 3.344529 7.700265 8.193667 37 H 6.861385 9.070726 4.065374 5.629681 8.054638 38 H 8.040406 10.265453 5.831510 3.484194 9.062631 39 H 6.593266 8.630406 4.893838 3.489311 7.432166 40 H 5.103893 7.182560 2.528729 5.642978 6.180303 41 H 4.215561 4.531985 4.952708 10.747940 4.598476 42 H 7.154813 6.270256 8.285657 14.942888 7.170414 43 H 6.736160 6.136481 7.440092 14.699247 7.017210 44 H 3.260700 3.963287 4.084128 10.962313 4.120353 45 H 2.510914 4.179302 2.755038 9.206326 3.738940 46 H 5.626182 6.940572 3.005870 9.654551 6.647229 47 H 6.630831 7.919945 3.470562 10.541471 7.735755 48 H 6.094841 6.952453 4.187729 11.337911 6.996733 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552017 0.000000 14 C 4.800846 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975917 2.527140 1.506715 2.481796 17 C 7.231232 4.806178 4.827123 3.916586 4.667193 18 C 6.671958 4.391124 4.280200 3.673763 4.351435 19 C 10.336961 8.958755 8.936026 8.923495 9.274998 20 C 7.371785 5.364808 5.292378 4.938434 5.488182 21 C 8.350936 6.398433 6.529360 6.144771 6.774783 22 C 9.221279 7.474576 7.595026 7.342047 7.890829 23 C 9.219865 7.666278 7.631701 7.541351 7.940090 24 C 8.341031 6.828390 6.606693 6.600966 6.881478 25 C 7.374195 5.635045 5.354016 5.240921 5.571435 26 C 3.312526 2.514834 1.525451 2.537102 2.999979 27 C 3.715944 3.580502 2.535355 3.621630 3.665337 28 C 4.381824 4.716010 3.805715 4.764998 4.657187 29 C 4.702306 5.073129 4.347236 5.118541 5.097995 30 C 4.384521 4.384828 3.844026 4.417015 4.640891 31 C 3.694712 3.103790 2.557415 3.121951 3.619515 32 H 3.128972 4.458040 5.221406 6.626505 7.627086 33 H 1.080455 2.865656 3.583180 4.880835 5.917542 34 H 4.342265 2.648815 1.931197 2.502539 3.100593 35 H 4.928388 2.743334 2.164447 1.092082 2.154363 36 H 8.155218 5.767147 5.886468 4.952469 5.664048 37 H 8.594214 6.547905 6.815865 6.306813 7.048570 38 H 10.055291 8.333156 8.554511 8.271947 8.869200 39 H 8.588126 7.286038 6.949588 7.077632 7.223995 40 H 6.829344 5.151216 4.640691 4.617639 4.798999 41 H 3.990308 3.823663 2.730554 3.865592 3.818441 42 H 5.532879 6.119876 5.430002 6.168893 6.061753 43 H 5.036858 5.061330 4.689296 5.087905 5.351963 44 H 2.734081 1.090068 2.183940 2.822201 4.232525 45 H 3.301205 1.089484 2.177269 2.732136 4.177782 46 H 6.056040 4.216839 2.778461 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246041 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501374 3.717409 1.398649 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793468 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158851 3.753459 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767532 10.307005 6.776830 27 C 4.879857 7.248540 6.572462 10.556407 7.393290 28 C 6.129544 8.535114 7.920948 11.893998 8.770886 29 C 6.575778 8.987952 8.559432 12.933114 9.559753 30 C 5.868210 8.213340 7.964282 12.739846 9.098864 31 C 4.528698 6.855391 6.612105 11.493220 7.768672 32 H 6.751842 7.928923 7.026167 8.816199 7.098866 33 H 5.744769 7.656015 7.228767 11.259782 8.076947 34 H 2.467275 4.218273 3.204010 7.109722 3.804246 35 H 2.119875 4.263837 4.331060 9.801470 5.703166 36 H 3.490500 1.079167 2.204084 6.596976 2.931632 37 H 4.821442 2.743456 2.723895 4.582592 2.157505 38 H 6.860562 5.068654 4.645480 2.670945 3.401847 39 H 6.182572 5.870451 4.631784 2.672999 3.401125 40 H 3.779632 4.020334 2.684836 4.592614 2.146828 41 H 4.903426 7.154518 6.304345 9.804186 6.939064 42 H 7.639336 10.053447 9.635281 13.952140 10.629984 43 H 6.507177 8.765580 8.657459 13.625015 9.866911 44 H 3.397361 5.168210 5.019719 9.875369 6.133296 45 H 2.561052 3.946383 3.543879 8.121169 4.481845 46 H 2.769887 4.798002 4.201675 8.595232 5.103339 47 H 2.685932 4.466490 4.389503 9.436515 5.581845 48 H 3.436698 5.699863 5.407983 10.257073 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040440 9.082089 9.041518 7.941104 6.731929 27 C 8.716765 9.626856 9.388708 8.175456 7.089956 28 C 10.096933 11.008842 10.748989 9.515175 8.452085 29 C 10.847942 11.858880 11.725697 10.547482 9.403884 30 C 10.320638 11.430082 11.458572 10.375113 9.144419 31 C 8.965921 10.097688 10.184765 9.151960 7.891107 32 H 7.860131 8.297194 8.026100 7.273545 6.779208 33 H 9.084955 10.039364 10.093046 9.195382 8.148850 34 H 5.125486 6.013235 5.855771 4.742187 3.559130 35 H 6.797685 8.066534 8.396161 7.543705 6.170773 36 H 2.929164 4.245972 5.260098 5.269069 4.273407 37 H 1.084082 2.132247 3.383938 3.866194 3.395602 38 H 2.145805 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389316 2.141651 1.082833 41 H 8.281437 9.077263 8.707461 7.441554 6.456955 42 H 11.924976 12.925345 12.764096 11.565621 10.443222 43 H 11.041012 12.202597 12.315046 11.278560 10.015404 44 H 7.088252 8.241814 8.554307 7.783744 6.553590 45 H 5.413144 6.510371 6.809728 6.096591 4.911544 46 H 6.457067 7.444761 7.323627 6.168401 4.938024 47 H 6.777599 7.933568 8.086878 7.122817 5.810612 48 H 7.837581 8.941627 8.944107 7.835828 6.553225 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654454 5.647869 6.481358 7.248830 7.254909 33 H 3.143350 3.631274 4.037497 4.053788 3.611979 34 H 3.201369 3.615505 4.998450 5.879950 5.637490 35 H 2.759319 4.034478 4.986281 5.041550 4.089579 36 H 7.308622 8.323801 9.604947 10.027233 9.208441 37 H 8.336634 9.153018 10.518430 11.155116 10.503791 38 H 10.057338 10.647574 12.031152 12.851038 12.375838 39 H 8.167635 8.218693 9.506750 10.632030 10.600657 40 H 5.917644 6.159615 7.500068 8.501833 8.334720 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728915 3.973039 4.903445 4.957184 4.024993 45 H 3.460289 4.489793 5.708505 6.125772 5.418173 46 H 3.319379 3.650651 4.732872 5.439528 5.223041 47 H 4.010418 4.727009 5.639303 5.963916 5.412881 48 H 2.673593 3.195733 3.931867 4.243834 3.859684 31 32 33 34 35 31 C 0.000000 32 H 6.506558 0.000000 33 H 3.122762 4.159046 0.000000 34 H 4.436608 4.953924 4.925437 0.000000 35 H 2.823176 7.125537 4.807288 3.501509 0.000000 36 H 7.853481 8.734466 8.586564 5.257769 5.208231 37 H 9.127815 8.318714 9.264339 5.652883 6.806458 38 H 11.028341 9.047193 10.877873 7.035101 8.933795 39 H 9.452497 7.325602 9.465718 5.025024 8.083110 40 H 7.139391 6.425031 7.563231 2.775674 5.630865 41 H 3.363095 5.297672 4.176899 3.177365 4.518858 42 H 3.383894 8.033354 4.818167 6.932241 6.048315 43 H 2.131928 8.044172 4.130777 6.555810 4.557420 44 H 2.788387 5.156170 2.700321 3.637923 2.575050 45 H 4.093902 4.587233 3.794581 2.552574 3.023281 46 H 4.244828 7.389571 6.232613 2.674044 3.059627 47 H 4.434449 8.579527 6.846437 3.908764 2.518377 48 H 3.076393 7.890687 5.746283 3.772764 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317597 0.000000 38 H 4.709909 2.457952 0.000000 39 H 6.280782 4.949934 4.294679 0.000000 40 H 4.741734 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829070 10.120214 7.382097 5.480917 42 H 11.088648 12.237498 13.922600 11.609502 9.521058 43 H 9.711300 11.139982 13.116313 11.557289 9.248425 44 H 6.063965 7.097038 9.046769 8.298596 6.114202 45 H 4.854867 5.511861 7.326663 6.668322 4.602401 46 H 5.806275 6.889202 8.469982 6.394326 4.056814 47 H 5.354094 6.961470 8.863538 7.541135 5.151281 48 H 6.693231 8.111949 9.929900 8.103356 5.716789 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526560 0.000000 44 H 4.462845 5.955866 4.499725 0.000000 45 H 4.572649 7.183339 6.062006 1.771437 0.000000 46 H 3.491639 6.394389 6.056861 4.763870 4.403367 47 H 4.895421 6.878321 5.991860 4.922456 4.823806 48 H 3.557338 5.139913 4.555433 4.423390 4.740555 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306997 0.0724193 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932265169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000000 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2282 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000509 -0.000000492 2 9 0.000000133 0.000000095 0.000000074 3 9 0.000000566 0.000000846 0.000000395 4 8 0.000000138 0.000000234 0.000000133 5 7 0.000000223 -0.000000386 0.000000429 6 7 -0.000000968 0.000000734 0.000000527 7 7 -0.000000229 0.000000685 0.000001066 8 7 -0.000000074 -0.000000072 -0.000000321 9 7 -0.000000324 -0.000000480 -0.000000014 10 6 0.000000111 -0.000000263 0.000000475 11 6 -0.000000499 0.000000049 0.000000560 12 6 -0.000000044 0.000000327 0.000000212 13 6 0.000000044 0.000000062 -0.000000106 14 6 0.000000112 0.000000116 -0.000000255 15 6 0.000000460 0.000000033 -0.000000414 16 6 0.000000220 -0.000000502 -0.000000186 17 6 -0.000000228 -0.000000588 -0.000000329 18 6 -0.000000095 -0.000000313 -0.000000541 19 6 -0.000000711 -0.000000233 -0.000000424 20 6 -0.000000184 -0.000000458 -0.000000311 21 6 -0.000000384 -0.000000759 -0.000000157 22 6 -0.000000315 -0.000000721 -0.000000334 23 6 -0.000000154 -0.000000510 -0.000000147 24 6 -0.000000042 -0.000000254 0.000000247 25 6 -0.000000138 -0.000000031 -0.000000207 26 6 0.000000174 0.000000263 0.000000111 27 6 0.000000258 0.000000541 0.000000268 28 6 0.000000548 0.000000664 0.000000142 29 6 0.000000510 0.000000596 0.000000306 30 6 0.000000304 0.000000456 0.000000160 31 6 0.000000302 0.000000190 0.000000087 32 1 -0.000000354 0.000000255 0.000000858 33 1 -0.000000148 0.000000297 0.000000503 34 1 0.000000106 0.000000042 0.000000022 35 1 0.000000157 -0.000000059 -0.000000234 36 1 -0.000000343 -0.000000671 -0.000000542 37 1 -0.000000521 -0.000000808 -0.000000410 38 1 -0.000000598 -0.000000815 -0.000000369 39 1 -0.000000083 0.000000027 -0.000000074 40 1 0.000000057 -0.000000008 -0.000000165 41 1 0.000000354 0.000000490 0.000000182 42 1 0.000000579 0.000000777 0.000000267 43 1 0.000000377 0.000000432 0.000000095 44 1 -0.000000112 0.000000031 0.000000108 45 1 -0.000000266 -0.000000226 -0.000000001 46 1 0.000000382 0.000000158 -0.000000334 47 1 0.000000384 -0.000000003 -0.000000541 48 1 0.000000459 0.000000268 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 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 0.000000756 RMS 0.000000163 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= -2.96D-11 DEPred=-1.56D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 9.84D-05 DXMaxT set to 1.32D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00027 0.00279 0.00326 0.00447 0.00789 Eigenvalues --- 0.00988 0.01126 0.01331 0.01593 0.01651 Eigenvalues --- 0.01823 0.01895 0.02008 0.02115 0.02129 Eigenvalues --- 0.02176 0.02185 0.02214 0.02223 0.02228 Eigenvalues --- 0.02229 0.02238 0.02248 0.02262 0.02264 Eigenvalues --- 0.02278 0.02289 0.02296 0.02306 0.02327 Eigenvalues --- 0.02406 0.02505 0.02538 0.03237 0.03621 Eigenvalues --- 0.04389 0.04755 0.05115 0.05270 0.05443 Eigenvalues --- 0.05609 0.05848 0.05985 0.06654 0.06884 Eigenvalues --- 0.07364 0.08325 0.08949 0.09553 0.12719 Eigenvalues --- 0.15633 0.15800 0.15896 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16024 0.16075 0.16545 0.17295 0.17806 Eigenvalues --- 0.19222 0.19776 0.20868 0.22034 0.22321 Eigenvalues --- 0.22642 0.22973 0.23470 0.23578 0.23845 Eigenvalues --- 0.24114 0.24608 0.24903 0.24984 0.25000 Eigenvalues --- 0.25152 0.25487 0.25823 0.26105 0.26683 Eigenvalues --- 0.28233 0.29117 0.29540 0.30358 0.30847 Eigenvalues --- 0.32523 0.33605 0.34366 0.34580 0.34720 Eigenvalues --- 0.34798 0.34995 0.35057 0.35189 0.35471 Eigenvalues --- 0.35533 0.35569 0.35592 0.35597 0.35677 Eigenvalues --- 0.35892 0.35970 0.36068 0.36260 0.37737 Eigenvalues --- 0.38791 0.39731 0.40836 0.42230 0.42803 Eigenvalues --- 0.43386 0.44108 0.46091 0.46198 0.46925 Eigenvalues --- 0.47090 0.47187 0.47276 0.47902 0.48167 Eigenvalues --- 0.48474 0.48963 0.49869 0.51696 0.52324 Eigenvalues --- 0.53136 0.53948 0.55680 0.59228 0.61475 Eigenvalues --- 0.66426 0.74277 1.31180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.62465620D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.14410 0.85590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84351 0.00000 -0.00000 0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 0.00000 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D115 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.016314D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928269 6.666802 2 9 0 -2.010747 10.807667 2.820750 3 9 0 2.349029 9.406366 -0.071942 4 8 0 1.087319 8.425786 4.448307 5 7 0 1.127517 11.186793 5.096721 6 7 0 2.119152 10.907700 5.972502 7 7 0 2.735317 12.582017 4.589400 8 7 0 -0.487344 7.382552 6.488942 9 7 0 3.761455 4.252682 11.999747 10 6 0 3.055864 11.767534 5.628257 11 6 0 1.517460 12.184109 4.282639 12 6 0 -0.104812 10.428559 5.106723 13 6 0 -0.056362 9.192576 4.169302 14 6 0 -1.346827 8.332253 4.367486 15 6 0 -1.354405 7.107836 3.441635 16 6 0 -1.471167 7.876928 5.798364 17 6 0 -2.190557 7.235652 8.031531 18 6 0 -0.870976 7.018651 7.765214 19 6 0 2.981962 4.723766 11.286242 20 6 0 0.123615 6.437369 8.684355 21 6 0 -0.112461 6.380364 10.061759 22 6 0 0.818397 5.817829 10.916929 23 6 0 2.013408 5.306393 10.402797 24 6 0 2.264294 5.366640 9.029852 25 6 0 1.324662 5.928353 8.182147 26 6 0 0.058726 9.653789 2.719806 27 6 0 1.168868 9.310355 1.952780 28 6 0 1.266867 9.753458 0.645392 29 6 0 0.295530 10.538307 0.050607 30 6 0 -0.817126 10.888793 0.804689 31 6 0 -0.912046 10.444201 2.109786 32 1 0 4.002385 11.814589 6.147867 33 1 0 0.888613 12.583487 3.500059 34 1 0 0.945327 8.005946 5.317365 35 1 0 -2.208098 8.961257 4.132521 36 1 0 -2.740500 7.011557 8.932612 37 1 0 -1.024821 6.794649 10.475522 38 1 0 0.629641 5.779470 11.983396 39 1 0 3.192140 4.971366 8.633047 40 1 0 1.514398 5.970774 7.116911 41 1 0 1.950866 8.701030 2.384549 42 1 0 0.412448 10.864219 -0.975671 43 1 0 -1.611966 11.500782 0.395474 44 1 0 -0.927150 11.085602 4.823345 45 1 0 -0.254350 10.104970 6.136239 46 1 0 -0.464690 6.500676 3.615426 47 1 0 -2.238526 6.494268 3.627274 48 1 0 -1.365799 7.414816 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900070 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654319 4.233239 4.794382 0.000000 5 N 5.468518 3.895187 5.601526 2.836409 0.000000 6 N 5.941226 5.196115 6.232347 3.089943 1.352119 7 N 7.652976 5.366709 5.653503 4.473261 2.188389 8 N 2.551934 5.244788 7.428730 2.780665 4.360998 9 N 9.344258 12.670443 13.201556 9.032721 10.132685 10 C 7.223330 5.871455 6.210234 4.053977 2.082862 11 C 6.630887 4.059552 5.231610 3.786484 1.345149 12 C 4.113018 3.000330 5.821064 2.421939 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993468 5.875508 2.437283 3.847409 15 C 3.701020 3.808546 5.598561 2.951678 5.053428 16 C 1.736377 4.212666 7.168930 2.944444 4.266224 17 C 1.719250 6.320116 9.538665 5.000040 5.935844 18 C 2.540900 6.332728 8.802876 4.100832 5.337437 19 C 8.190255 11.558787 12.301858 8.003249 9.138920 20 C 3.985957 7.618193 9.510003 4.777723 6.036221 21 C 4.702078 8.696936 10.858522 6.093773 7.020748 22 C 6.074455 9.922230 11.660862 6.979745 7.924402 23 C 6.760552 10.195356 11.253559 6.785589 7.969841 24 C 6.291626 9.296972 9.958374 5.633312 7.115895 25 C 4.977299 7.979801 9.015313 4.498340 6.099993 26 C 5.268109 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032011 4.678483 29 C 7.827864 3.614576 2.348014 4.942614 5.155192 30 C 6.912360 2.344316 3.604249 4.792626 4.721438 31 C 5.598886 1.358205 4.058528 3.679693 3.692295 32 H 8.002576 6.945600 6.871620 4.782269 3.124724 33 H 6.827757 3.467173 4.998611 4.269091 2.134751 34 H 4.145756 4.777143 5.742489 0.975546 3.193692 35 H 2.841845 2.273525 6.216352 3.353539 4.124199 36 H 2.455348 7.231725 10.616987 6.063105 6.863543 37 H 4.426096 8.698959 11.377738 6.591591 7.270143 38 H 6.772664 10.780004 12.705977 7.999377 8.770024 39 H 7.115431 9.742446 9.805963 5.820253 7.443105 40 H 4.917228 7.367440 8.011211 3.651155 5.606933 41 H 6.571765 4.508056 2.586577 2.254012 3.769987 42 H 8.859711 4.504208 2.586969 5.985060 6.122853 43 H 7.344878 2.553703 4.504947 5.759096 5.450236 44 H 4.190017 2.293865 6.125114 3.357583 2.075242 45 H 3.523555 3.817221 6.768097 2.732920 2.039729 46 H 4.200596 4.644564 5.473274 2.609305 5.166144 47 H 3.440327 4.394060 6.573445 3.932697 5.958969 48 H 4.593703 3.479810 4.883604 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405329 0.000000 9 N 9.127656 11.195715 7.630030 0.000000 10 C 1.317288 1.358439 5.702909 9.877588 0.000000 11 C 2.201565 1.317425 5.651723 11.291449 2.085883 12 C 2.434167 3.601575 3.366752 10.030118 3.471992 13 C 3.305456 4.411152 2.973662 10.014697 4.294754 14 C 4.606735 5.896917 2.478148 10.049321 5.724891 15 C 5.736711 6.928914 3.180149 10.371366 6.778243 16 C 4.701733 6.426038 1.299698 8.886656 5.971579 17 C 6.024710 8.043391 2.302629 7.750567 7.337481 18 C 5.222967 7.351339 1.381473 6.858664 6.522158 19 C 8.198861 10.327664 6.489940 1.156987 9.035095 20 C 5.596443 7.832391 2.467079 5.385032 6.807972 21 C 6.496067 8.747403 3.729603 4.825977 7.662625 22 C 7.214299 9.458670 4.874463 3.504821 8.268936 23 C 7.142363 9.340849 5.087481 2.591568 8.101191 24 C 6.330229 8.485349 4.253427 3.507516 7.291699 25 C 5.505237 7.692140 2.874892 4.829069 6.604199 26 C 4.049405 4.385663 4.434310 11.357794 4.680795 27 C 4.428624 4.484339 5.199637 11.543098 4.807038 28 C 5.516953 5.070729 6.545650 12.860906 5.664447 29 C 6.207325 5.543461 7.212755 13.939285 6.343550 30 C 5.943768 5.459936 6.686795 13.796040 6.248124 31 C 4.931893 4.901225 5.360138 12.569322 5.465818 32 H 2.097562 2.150169 6.317986 9.564778 1.080792 33 H 3.230397 2.144057 6.154381 12.243375 3.145152 34 H 3.198007 4.967336 1.952885 8.165280 4.324416 35 H 5.089132 6.144591 3.317533 10.940726 6.149936 36 H 6.896260 8.937455 3.344529 7.700268 8.193651 37 H 6.861409 9.070760 4.065382 5.629680 8.054660 38 H 8.040413 10.265462 5.831514 3.484194 9.062630 39 H 6.593169 8.630283 4.893834 3.489311 7.432042 40 H 5.103787 7.182444 2.528721 5.642978 6.180181 41 H 4.215580 4.531975 4.952706 10.747933 4.598490 42 H 7.154847 6.270293 8.285655 14.942883 7.170460 43 H 6.736188 6.136526 7.440090 14.699244 7.017251 44 H 3.260700 3.963288 4.084143 10.962325 4.120353 45 H 2.510915 4.179304 2.755040 9.206340 3.738941 46 H 5.626180 6.940561 3.005879 9.654564 6.647224 47 H 6.630824 7.919943 3.470566 10.541479 7.735750 48 H 6.094848 6.952459 4.187735 11.337922 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552017 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892660 3.919337 2.561359 1.535075 0.000000 16 C 5.457208 2.975922 2.527142 1.506716 2.481795 17 C 7.231240 4.806194 4.827128 3.916586 4.667188 18 C 6.671950 4.391134 4.280202 3.673764 4.351437 19 C 10.336922 8.958756 8.936024 8.923496 9.275007 20 C 7.371766 5.364814 5.292378 4.938435 5.488187 21 C 8.350948 6.398463 6.529375 6.144776 6.774783 22 C 9.221281 7.474600 7.595037 7.342052 7.890831 23 C 9.219832 7.666280 7.631700 7.541352 7.940098 24 C 8.340964 6.828370 6.606677 6.600963 6.881492 25 C 7.374132 5.635023 5.353999 5.240918 5.571449 26 C 3.312533 2.514833 1.525451 2.537102 2.999976 27 C 3.715941 3.580502 2.535356 3.621631 3.665336 28 C 4.381829 4.716009 3.805715 4.764998 4.657184 29 C 4.702326 5.073127 4.347237 5.118540 5.097988 30 C 4.384549 4.384826 3.844026 4.417013 4.640882 31 C 3.694736 3.103788 2.557414 3.121950 3.619507 32 H 3.128973 4.458041 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583175 4.880841 5.917542 34 H 4.342240 2.648815 1.931197 2.502541 3.100602 35 H 4.928397 2.743329 2.164447 1.092082 2.154364 36 H 8.155230 5.767164 5.886473 4.952468 5.664041 37 H 8.594258 6.547955 6.815891 6.306823 7.048566 38 H 10.055312 8.333192 8.554529 8.271954 8.869199 39 H 8.588031 7.286002 6.949562 7.077627 7.224012 40 H 6.829249 5.151169 4.640657 4.617632 4.799021 41 H 3.990292 3.823663 2.730554 3.865594 3.818445 42 H 5.532900 6.119875 5.430002 6.168892 6.061746 43 H 5.036893 5.061327 4.689296 5.087903 5.351953 44 H 2.734081 1.090068 2.183939 2.822210 4.232528 45 H 3.301206 1.089484 2.177269 2.732127 4.177778 46 H 6.056030 4.216840 2.778459 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397794 26 C 3.869797 6.254686 5.767534 10.307002 6.776830 27 C 4.879858 7.248541 6.572462 10.556402 7.393288 28 C 6.129544 8.535115 7.920948 11.893993 8.770884 29 C 6.575778 8.987954 8.559432 12.933109 9.559752 30 C 5.868210 8.213344 7.964284 12.739843 9.098864 31 C 4.528699 6.855396 6.612107 11.493217 7.768672 32 H 6.751821 7.928896 7.026128 8.816118 7.098811 33 H 5.744777 7.656036 7.228769 11.259751 8.076938 34 H 2.467275 4.218273 3.204009 7.109718 3.804244 35 H 2.119875 4.263837 4.331060 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743449 2.723897 4.582591 2.157506 38 H 6.860565 5.068651 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903426 7.154519 6.304344 9.804180 6.939061 42 H 7.639336 10.053449 9.635281 13.952136 10.629983 43 H 6.507177 8.765585 8.657461 13.625012 9.866911 44 H 3.397382 5.168247 5.019745 9.875382 6.133317 45 H 2.561050 3.946394 3.543890 8.121183 4.481858 46 H 2.769888 4.797999 4.201679 8.595245 5.103347 47 H 2.685929 4.466479 4.389501 9.436523 5.581847 48 H 3.436698 5.699858 5.407985 10.257083 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082099 9.041516 7.941087 6.731912 27 C 8.716776 9.626865 9.388703 8.175438 7.089938 28 C 10.096944 11.008850 10.748985 9.515157 8.452067 29 C 10.847954 11.858889 11.725693 10.547465 9.403868 30 C 10.320651 11.430093 11.458569 10.375097 9.144403 31 C 8.965935 10.097699 10.184763 9.151945 7.891091 32 H 7.860108 8.297160 8.026025 7.273434 6.779105 33 H 9.084976 10.039374 10.093021 9.195325 8.148797 34 H 5.125496 6.013242 5.855767 4.742169 3.559110 35 H 6.797688 8.066536 8.396161 7.543701 6.170767 36 H 2.929158 4.245968 5.260101 5.269077 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281447 9.077271 8.707456 7.441536 6.456935 42 H 11.924988 12.925354 12.764092 11.565604 10.443205 43 H 11.041026 12.202608 12.315044 11.278545 10.015389 44 H 7.088298 8.241853 8.554323 7.783736 6.553581 45 H 5.413182 6.510405 6.809743 6.096584 4.911532 46 H 6.457069 7.444765 7.323639 6.168419 4.938043 47 H 6.777589 7.933563 8.086885 7.122836 5.810631 48 H 7.837583 8.941631 8.944116 7.835842 6.553238 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654477 5.647898 6.481401 7.248879 7.254953 33 H 3.143348 3.631254 4.037483 4.053792 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089580 36 H 7.308627 8.323803 9.604949 10.027236 9.208446 37 H 8.336659 9.153042 10.518452 11.155140 10.503817 38 H 10.057356 10.647590 12.031168 12.851055 12.375857 39 H 8.167607 8.218664 9.506720 10.632002 10.600630 40 H 5.917611 6.159581 7.500036 8.501803 8.334691 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903429 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319371 3.650644 4.732863 5.439516 5.223029 47 H 4.010416 4.727009 5.639302 5.963911 5.412875 48 H 2.673592 3.195736 3.931867 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122784 4.159046 0.000000 34 H 4.436608 4.953898 4.925414 0.000000 35 H 2.823177 7.125533 4.807305 3.501509 0.000000 36 H 7.853487 8.734439 8.586589 5.257770 5.208230 37 H 9.127841 8.318725 9.264392 5.652902 6.806467 38 H 11.028359 9.047180 10.877901 7.035114 8.933800 39 H 9.452472 7.325457 9.465633 5.024997 8.083103 40 H 7.139362 6.424897 7.563148 2.775632 5.630857 41 H 3.363095 5.297692 4.176867 3.177367 4.518861 42 H 3.383894 8.033409 4.818172 6.932242 6.048317 43 H 2.131927 8.044218 4.130810 6.555809 4.557420 44 H 2.788374 5.156170 2.700322 3.637927 2.575055 45 H 4.093894 4.587234 3.794582 2.552584 3.023259 46 H 4.244817 7.389566 6.232602 2.674056 3.059627 47 H 4.434444 8.579520 6.846442 3.908771 2.518379 48 H 3.076383 7.890698 5.746284 3.772776 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317579 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280791 4.949933 4.294680 0.000000 40 H 4.741746 4.290300 4.949957 2.472308 0.000000 41 H 8.230454 8.829091 10.120229 7.382066 5.480881 42 H 11.088650 12.237522 13.922617 11.609474 9.521028 43 H 9.711306 11.140008 13.116332 11.557263 9.248397 44 H 6.064006 7.097106 9.046821 8.298571 6.114170 45 H 4.854880 5.511917 7.326708 6.668302 4.602365 46 H 5.806270 6.889200 8.469983 6.394350 4.056843 47 H 5.354080 6.961451 8.863526 7.541163 5.151315 48 H 6.693224 8.111947 9.929902 8.103373 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462834 5.955848 4.499710 0.000000 45 H 4.572658 7.183337 6.061995 1.771437 0.000000 46 H 3.491637 6.394376 6.056847 4.763873 4.403371 47 H 4.895424 6.878316 5.991852 4.922463 4.823798 48 H 3.557347 5.139906 4.555420 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933855593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000015 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000047 -0.000000446 -0.000000506 2 9 0.000000094 0.000000145 -0.000000048 3 9 0.000000502 0.000000889 0.000000456 4 8 -0.000000084 0.000000363 -0.000000022 5 7 0.000000348 -0.000000078 0.000000293 6 7 -0.000000880 0.000000630 0.000001257 7 7 -0.000001041 0.000001240 0.000001477 8 7 0.000000144 -0.000000268 -0.000000142 9 7 -0.000000283 -0.000000533 0.000000048 10 6 0.000000055 -0.000000857 -0.000000322 11 6 0.000000355 0.000000268 0.000000092 12 6 -0.000000404 0.000000073 0.000000341 13 6 0.000000237 -0.000000044 -0.000000261 14 6 0.000000025 -0.000000035 -0.000000241 15 6 0.000000590 0.000000056 -0.000000390 16 6 -0.000000084 -0.000000270 -0.000000464 17 6 -0.000000120 -0.000000636 -0.000000397 18 6 -0.000000178 -0.000000329 -0.000000288 19 6 -0.000000625 -0.000000284 -0.000000353 20 6 -0.000000129 -0.000000446 -0.000000364 21 6 -0.000000336 -0.000000588 -0.000000350 22 6 -0.000000292 -0.000000662 -0.000000245 23 6 -0.000000254 -0.000000446 -0.000000266 24 6 -0.000000052 -0.000000333 0.000000142 25 6 -0.000000367 -0.000000123 -0.000000087 26 6 0.000000281 0.000000287 0.000000153 27 6 0.000000175 0.000000566 0.000000320 28 6 0.000000710 0.000000568 0.000000039 29 6 0.000000453 0.000000663 0.000000381 30 6 0.000000257 0.000000466 0.000000172 31 6 0.000000279 0.000000219 0.000000059 32 1 -0.000000428 0.000000257 0.000000873 33 1 -0.000000125 0.000000148 0.000000627 34 1 0.000000057 -0.000000021 0.000000083 35 1 0.000000199 -0.000000123 -0.000000262 36 1 -0.000000322 -0.000000660 -0.000000545 37 1 -0.000000477 -0.000000693 -0.000000405 38 1 -0.000000525 -0.000000733 -0.000000347 39 1 -0.000000152 -0.000000083 -0.000000050 40 1 0.000000007 -0.000000077 -0.000000203 41 1 0.000000407 0.000000454 0.000000200 42 1 0.000000586 0.000000775 0.000000247 43 1 0.000000405 0.000000406 0.000000072 44 1 -0.000000108 0.000000006 0.000000219 45 1 -0.000000115 -0.000000137 0.000000149 46 1 0.000000354 0.000000152 -0.000000338 47 1 0.000000355 -0.000000020 -0.000000533 48 1 0.000000459 0.000000295 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000112 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= 3.64D-12 DEPred=-1.02D-10 R=-3.58D-02 Trust test=-3.58D-02 RLast= 9.85D-05 DXMaxT set to 6.61D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00284 0.00312 0.00394 0.00770 Eigenvalues --- 0.00985 0.01051 0.01148 0.01489 0.01645 Eigenvalues --- 0.01816 0.01878 0.01992 0.02112 0.02126 Eigenvalues --- 0.02175 0.02182 0.02199 0.02216 0.02224 Eigenvalues --- 0.02230 0.02235 0.02242 0.02249 0.02264 Eigenvalues --- 0.02276 0.02283 0.02291 0.02303 0.02320 Eigenvalues --- 0.02407 0.02508 0.02527 0.03114 0.03537 Eigenvalues --- 0.04049 0.04739 0.04995 0.05084 0.05344 Eigenvalues --- 0.05575 0.05631 0.05943 0.06430 0.06600 Eigenvalues --- 0.07134 0.08316 0.08639 0.09410 0.12379 Eigenvalues --- 0.14750 0.15736 0.15879 0.15904 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16016 0.16069 0.16416 0.16894 0.17478 Eigenvalues --- 0.18307 0.19454 0.20605 0.21540 0.22035 Eigenvalues --- 0.22406 0.22917 0.23148 0.23477 0.23666 Eigenvalues --- 0.24037 0.24578 0.24784 0.24943 0.24994 Eigenvalues --- 0.25011 0.25097 0.25636 0.25824 0.26093 Eigenvalues --- 0.27769 0.28874 0.29552 0.30084 0.30912 Eigenvalues --- 0.32576 0.33124 0.34002 0.34246 0.34597 Eigenvalues --- 0.34726 0.34755 0.34961 0.35053 0.35468 Eigenvalues --- 0.35523 0.35537 0.35563 0.35589 0.35654 Eigenvalues --- 0.35822 0.35844 0.36047 0.36176 0.36502 Eigenvalues --- 0.38885 0.39363 0.40359 0.42146 0.42798 Eigenvalues --- 0.43382 0.43937 0.45126 0.46093 0.46867 Eigenvalues --- 0.47049 0.47153 0.47238 0.47541 0.48125 Eigenvalues --- 0.48385 0.48771 0.49727 0.51778 0.52202 Eigenvalues --- 0.53094 0.53951 0.55339 0.58720 0.60760 Eigenvalues --- 0.65839 0.69795 1.30010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.52597419D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87986 0.12014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.094503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928244 6.666792 2 9 0 -2.010744 10.807681 2.820753 3 9 0 2.349031 9.406363 -0.071935 4 8 0 1.087310 8.425772 4.448299 5 7 0 1.127523 11.186777 5.096727 6 7 0 2.119165 10.907675 5.972496 7 7 0 2.735315 12.582012 4.589411 8 7 0 -0.487351 7.382545 6.488935 9 7 0 3.761470 4.252732 11.999754 10 6 0 3.055878 11.767507 5.628246 11 6 0 1.517458 12.184104 4.282653 12 6 0 -0.104807 10.428545 5.106735 13 6 0 -0.056368 9.192569 4.169303 14 6 0 -1.346836 8.332250 4.367482 15 6 0 -1.354418 7.107838 3.441623 16 6 0 -1.471177 7.876917 5.798356 17 6 0 -2.190565 7.235631 8.031522 18 6 0 -0.870982 7.018641 7.765206 19 6 0 2.981973 4.723804 11.286246 20 6 0 0.123612 6.437369 8.684350 21 6 0 -0.112462 6.380372 10.061754 22 6 0 0.818401 5.817849 10.916927 23 6 0 2.013414 5.306416 10.402798 24 6 0 2.264299 5.366656 9.029852 25 6 0 1.324662 5.928356 8.182143 26 6 0 0.058723 9.653791 2.719809 27 6 0 1.168864 9.310352 1.952785 28 6 0 1.266870 9.753461 0.645398 29 6 0 0.295539 10.538320 0.050616 30 6 0 -0.817116 10.888810 0.804696 31 6 0 -0.912043 10.444212 2.109790 32 1 0 4.002403 11.814555 6.147847 33 1 0 0.888602 12.583492 3.500085 34 1 0 0.945317 8.005924 5.317354 35 1 0 -2.208106 8.961257 4.132520 36 1 0 -2.740507 7.011533 8.932602 37 1 0 -1.024823 6.794656 10.475515 38 1 0 0.629646 5.779497 11.983395 39 1 0 3.192147 4.971385 8.633049 40 1 0 1.514397 5.970772 7.116907 41 1 0 1.950857 8.701019 2.384552 42 1 0 0.412462 10.864235 -0.975661 43 1 0 -1.611951 11.500807 0.395483 44 1 0 -0.927148 11.085592 4.823375 45 1 0 -0.254333 10.104945 6.136249 46 1 0 -0.464703 6.500675 3.615411 47 1 0 -2.238540 6.494271 3.627261 48 1 0 -1.365813 7.414824 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900087 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654321 4.233242 4.794373 0.000000 5 N 5.468533 3.895188 5.601519 2.836410 0.000000 6 N 5.941247 5.196117 6.232328 3.089942 1.352118 7 N 7.652990 5.366701 5.653504 4.473272 2.188389 8 N 2.551934 5.244791 7.428722 2.780660 4.360991 9 N 9.344258 12.670433 13.201537 9.032711 10.132642 10 C 7.223350 5.871451 6.210208 4.053976 2.082861 11 C 6.630897 4.059544 5.231614 3.786492 1.345149 12 C 4.113028 3.000342 5.821064 2.421937 1.446947 13 C 4.043265 2.871717 4.880548 1.404926 2.497715 14 C 2.845593 2.993476 5.875506 2.437282 3.847412 15 C 3.701015 3.808554 5.598557 2.951675 5.053429 16 C 1.736377 4.212675 7.168927 2.944444 4.266228 17 C 1.719250 6.320126 9.538659 5.000039 5.935847 18 C 2.540901 6.332732 8.802867 4.100829 5.337430 19 C 8.190255 11.558778 12.301839 8.003239 9.138881 20 C 3.985958 7.618193 9.509991 4.777718 6.036204 21 C 4.702078 8.696933 10.858509 6.093766 7.020725 22 C 6.074455 9.922224 11.660847 6.979737 7.924372 23 C 6.760552 10.195350 11.253543 6.785580 7.969807 24 C 6.291627 9.296971 9.958360 5.633305 7.115866 25 C 4.977300 7.979803 9.015302 4.498334 6.099971 26 C 5.268113 2.371571 3.619470 2.356629 3.023594 27 C 6.426089 3.620120 2.345527 2.648910 3.661564 28 C 7.587672 4.072629 1.343917 4.032004 4.678477 29 C 7.827870 3.614576 2.348014 4.942608 5.155185 30 C 6.912370 2.344316 3.604249 4.792623 4.721433 31 C 5.598896 1.358206 4.058528 3.679692 3.692292 32 H 8.002599 6.945595 6.871587 4.782267 3.124723 33 H 6.827761 3.467161 4.998632 4.269102 2.134751 34 H 4.145759 4.777149 5.742479 0.975546 3.193697 35 H 2.841847 2.273536 6.216354 3.353539 4.124203 36 H 2.455348 7.231735 10.616981 6.063104 6.863546 37 H 4.426094 8.698953 11.377723 6.591583 7.270122 38 H 6.772663 10.779996 12.705960 7.999369 8.769992 39 H 7.115433 9.742444 9.805948 5.820246 7.443074 40 H 4.917230 7.367446 8.011202 3.651150 5.606916 41 H 6.571760 4.508057 2.586577 2.254002 3.769982 42 H 8.859718 4.504207 2.586969 5.985053 6.122846 43 H 7.344892 2.553702 4.504947 5.759094 5.450232 44 H 4.190017 2.293885 6.125129 3.357583 2.075243 45 H 3.523574 3.817241 6.768091 2.732911 2.039728 46 H 4.200591 4.644569 5.473266 2.609300 5.166143 47 H 3.440318 4.394071 6.573441 3.932694 5.958970 48 H 4.593698 3.479815 4.883602 3.355284 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405328 0.000000 9 N 9.127611 11.195673 7.630029 0.000000 10 C 1.317289 1.358439 5.702907 9.877542 0.000000 11 C 2.201566 1.317425 5.651717 11.291408 2.085883 12 C 2.434166 3.601575 3.366739 10.030079 3.471991 13 C 3.305456 4.411157 2.973655 10.014682 4.294752 14 C 4.606740 5.896922 2.478148 10.049321 5.724893 15 C 5.736712 6.928919 3.180154 10.371381 6.778241 16 C 4.701742 6.426044 1.299698 8.886656 5.971587 17 C 6.024722 8.043396 2.302629 7.750567 7.337493 18 C 5.222966 7.351337 1.381473 6.858663 6.522159 19 C 8.198820 10.327627 6.489939 1.156987 9.035053 20 C 5.596429 7.832379 2.467080 5.385031 6.807961 21 C 6.496050 8.747383 3.729602 4.825976 7.662610 22 C 7.214272 9.458643 4.874462 3.504820 8.268911 23 C 7.142329 9.340819 5.087481 2.591567 8.101159 24 C 6.330196 8.485325 4.253428 3.507516 7.291668 25 C 5.505215 7.692126 2.874894 4.829069 6.604179 26 C 4.049398 4.385663 4.434305 11.357779 4.680784 27 C 4.428611 4.484342 5.199629 11.543081 4.807020 28 C 5.516937 5.070727 6.545644 12.860888 5.664424 29 C 6.207310 5.543451 7.212751 13.939268 6.343526 30 C 5.943758 5.459924 6.686793 13.796025 6.248105 31 C 4.931887 4.901217 5.360137 12.569309 5.465805 32 H 2.097562 2.150169 6.317986 9.564728 1.080791 33 H 3.230397 2.144057 6.154373 12.243337 3.145152 34 H 3.198014 4.967351 1.952880 8.165271 4.324422 35 H 5.089138 6.144593 3.317532 10.940723 6.149940 36 H 6.896272 8.937459 3.344529 7.700267 8.193665 37 H 6.861397 9.070741 4.065380 5.629680 8.054650 38 H 8.040385 10.265430 5.831513 3.484193 9.062604 39 H 6.593131 8.630258 4.893836 3.489311 7.432004 40 H 5.103767 7.182436 2.528725 5.642977 6.180163 41 H 4.215566 4.531985 4.952695 10.747915 4.598474 42 H 7.154831 6.270281 8.285651 14.942865 7.170434 43 H 6.736179 6.136510 7.440091 14.699230 7.017233 44 H 3.260699 3.963287 4.084123 10.962278 4.120354 45 H 2.510913 4.179302 2.755022 9.206290 3.738940 46 H 5.626178 6.940566 3.005885 9.654585 6.647218 47 H 6.630827 7.919947 3.470572 10.541502 7.735749 48 H 6.094847 6.952462 4.187739 11.337937 6.996737 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552019 0.000000 14 C 4.800849 2.546288 1.563564 0.000000 15 C 5.892663 3.919339 2.561358 1.535076 0.000000 16 C 5.457211 2.975922 2.527141 1.506716 2.481795 17 C 7.231240 4.806190 4.827126 3.916586 4.667188 18 C 6.671943 4.391121 4.280196 3.673764 4.351441 19 C 10.336885 8.958719 8.936009 8.923496 9.275021 20 C 7.371751 5.364792 5.292369 4.938435 5.488195 21 C 8.350925 6.398436 6.529363 6.144774 6.774791 22 C 9.221252 7.474568 7.595024 7.342050 7.890842 23 C 9.219801 7.666247 7.631687 7.541352 7.940111 24 C 8.340939 6.828341 6.606667 6.600966 6.881507 25 C 7.374115 5.635000 5.353991 5.240921 5.571461 26 C 3.312533 2.514836 1.525452 2.537103 2.999977 27 C 3.715945 3.580502 2.535354 3.621629 3.665333 28 C 4.381831 4.716011 3.805715 4.764998 4.657182 29 C 4.702322 5.073132 4.347237 5.118542 5.097989 30 C 4.384541 4.384833 3.844028 4.417017 4.640886 31 C 3.694729 3.103796 2.557417 3.121954 3.619512 32 H 3.128973 4.458040 5.221405 6.626501 7.627081 33 H 1.080455 2.865655 3.583180 4.880842 5.917546 34 H 4.342250 2.648814 1.931197 2.502541 3.100598 35 H 4.928398 2.743336 2.164448 1.092082 2.154364 36 H 8.155231 5.767161 5.886471 4.952468 5.664042 37 H 8.594235 6.547929 6.815879 6.306818 7.048571 38 H 10.055279 8.333159 8.554514 8.271951 8.869209 39 H 8.588006 7.285973 6.949553 7.077631 7.224029 40 H 6.829239 5.151151 4.640652 4.617638 4.799035 41 H 3.990301 3.823660 2.730551 3.865589 3.818438 42 H 5.532895 6.119880 5.430002 6.168894 6.061748 43 H 5.036882 5.061336 4.689298 5.087908 5.351959 44 H 2.734082 1.090067 2.183942 2.822209 4.232532 45 H 3.301206 1.089483 2.177268 2.732133 4.177780 46 H 6.056033 4.216839 2.778457 2.167588 1.091074 47 H 6.849179 4.713828 3.512335 2.172839 1.092061 48 H 5.884251 4.246043 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597862 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717408 1.398650 22 C 5.973416 4.403356 3.772169 2.452422 2.418871 23 C 6.320659 5.197909 4.267123 1.434582 2.793469 24 C 5.540556 4.933107 3.762761 2.453493 2.418334 25 C 4.158851 3.753463 2.486646 3.719285 1.397794 26 C 3.869797 6.254685 5.767529 10.306988 6.776823 27 C 4.879854 7.248537 6.572454 10.556386 7.393278 28 C 6.129543 8.535113 7.920942 11.893976 8.770875 29 C 6.575779 8.987955 8.559428 12.933094 9.559745 30 C 5.868214 8.213348 7.964283 12.739830 9.098859 31 C 4.528704 6.855401 6.612106 11.493205 7.768668 32 H 6.751831 7.928911 7.026131 8.816074 7.098802 33 H 5.744776 7.656031 7.228759 11.259716 8.076920 34 H 2.467276 4.218272 3.204005 7.109709 3.804238 35 H 2.119875 4.263837 4.331058 9.801465 5.703164 36 H 3.490499 1.079167 2.204085 6.596978 2.931633 37 H 4.821445 2.743449 2.723896 4.582590 2.157506 38 H 6.860564 5.068651 4.645480 2.670945 3.401848 39 H 6.182572 5.870455 4.631784 2.672999 3.401125 40 H 3.779632 4.020340 2.684838 4.592613 2.146828 41 H 4.903419 7.154509 6.304332 9.804162 6.939048 42 H 7.639337 10.053450 9.635278 13.952120 10.629976 43 H 6.507184 8.765592 8.657463 13.625000 9.866909 44 H 3.397374 5.168233 5.019723 9.875337 6.133286 45 H 2.561053 3.946393 3.543872 8.121135 4.481827 46 H 2.769888 4.797999 4.201684 8.595264 5.103358 47 H 2.685929 4.466479 4.389507 9.436544 5.581859 48 H 3.436698 5.699858 5.407988 10.257097 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408855 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082087 9.041504 7.941079 6.731906 27 C 8.716763 9.626851 9.388690 8.175427 7.089928 28 C 10.096932 11.008836 10.748971 9.515146 8.452058 29 C 10.847944 11.858877 11.725680 10.547455 9.403861 30 C 10.320643 11.430082 11.458559 10.375090 9.144399 31 C 8.965927 10.097689 10.184754 9.151939 7.891088 32 H 7.860097 8.297137 8.025992 7.273401 6.779084 33 H 9.084950 10.039343 10.092991 9.195302 8.148782 34 H 5.125490 6.013236 5.855759 4.742162 3.559102 35 H 6.797684 8.066532 8.396158 7.543701 6.170769 36 H 2.929159 4.245969 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389316 2.141651 1.082832 41 H 8.281432 9.077254 8.707439 7.441521 6.456922 42 H 11.924978 12.925341 12.764079 11.565594 10.443198 43 H 11.041020 12.202598 12.315035 11.278539 10.015387 44 H 7.088259 8.241810 8.554281 7.783702 6.553552 45 H 5.413147 6.510364 6.809699 6.096543 4.911497 46 H 6.457080 7.444780 7.323656 6.168438 4.938059 47 H 6.777602 7.933579 8.086904 7.122855 5.810648 48 H 7.837590 8.941641 8.944129 7.835856 6.553251 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654464 5.647878 6.481373 7.248852 7.254932 33 H 3.143355 3.631271 4.037500 4.053800 3.612000 34 H 3.201367 3.615499 4.998445 5.879946 5.637489 35 H 2.759324 4.034482 4.986288 5.041558 4.089587 36 H 7.308626 8.323798 9.604946 10.027237 9.208451 37 H 8.336647 9.153028 10.518440 11.155128 10.503807 38 H 10.057342 10.647575 12.031152 12.851041 12.375844 39 H 8.167599 8.218652 9.506709 10.631993 10.600624 40 H 5.917608 6.159574 7.500029 8.501799 8.334690 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728916 3.973038 4.903446 4.957187 4.024998 45 H 3.460290 4.489793 5.708506 6.125774 5.418175 46 H 3.319369 3.650637 4.732857 5.439513 5.223030 47 H 4.010418 4.727006 5.639302 5.963915 5.412882 48 H 2.673594 3.195735 3.931868 4.243830 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506575 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953904 4.925425 0.000000 35 H 2.823185 7.125537 4.807303 3.501509 0.000000 36 H 7.853492 8.734456 8.586583 5.257769 5.208231 37 H 9.127832 8.318719 9.264363 5.652897 6.806460 38 H 11.028347 9.047156 10.877865 7.035107 8.933794 39 H 9.452466 7.325416 9.465612 5.024989 8.083105 40 H 7.139363 6.424878 7.563140 2.775624 5.630861 41 H 3.363095 5.297673 4.176888 3.177356 4.518859 42 H 3.383894 8.033377 4.818180 6.932237 6.048323 43 H 2.131927 8.044197 4.130802 6.555809 4.557429 44 H 2.788393 5.156170 2.700324 3.637924 2.575059 45 H 4.093904 4.587232 3.794582 2.552575 3.023273 46 H 4.244819 7.389559 6.232607 2.674049 3.059627 47 H 4.434450 8.579519 6.846445 3.908766 2.518380 48 H 3.076387 7.890692 5.746290 3.772772 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317582 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280790 4.949933 4.294680 0.000000 40 H 4.741744 4.290300 4.949957 2.472308 0.000000 41 H 8.230444 8.829075 10.120211 7.382051 5.480869 42 H 11.088652 12.237511 13.922603 11.609463 9.521024 43 H 9.711314 11.140000 13.116320 11.557258 9.248399 44 H 6.063990 7.097066 9.046775 8.298538 6.114149 45 H 4.854880 5.511887 7.326667 6.668259 4.602335 46 H 5.806271 6.889208 8.469998 6.394371 4.056860 47 H 5.354081 6.961460 8.863542 7.541185 5.151332 48 H 6.693224 8.111950 9.929911 8.103390 5.716822 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462841 5.955868 4.499732 0.000000 45 H 4.572647 7.183341 6.062009 1.771436 0.000000 46 H 3.491626 6.394374 6.056850 4.763873 4.403367 47 H 4.895417 6.878320 5.991862 4.922466 4.823802 48 H 3.557343 5.139909 4.555425 4.423394 4.740554 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724198 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940298799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000031 -0.000006 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3516 3438. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000000375 -0.000000337 2 9 0.000000555 -0.000000108 0.000000220 3 9 0.000000803 0.000000817 0.000000215 4 8 0.000000242 -0.000000193 0.000000189 5 7 -0.000000375 0.000000403 0.000000267 6 7 0.000000202 -0.000000433 -0.000000374 7 7 0.000000482 -0.000000551 -0.000000114 8 7 -0.000000332 -0.000000118 -0.000000178 9 7 -0.000000654 -0.000000345 -0.000000314 10 6 -0.000001041 0.000001171 0.000002031 11 6 -0.000000488 0.000000401 0.000001330 12 6 -0.000000371 -0.000000614 0.000000116 13 6 0.000000248 0.000000687 -0.000000456 14 6 0.000000315 -0.000000358 -0.000000121 15 6 0.000000661 0.000000300 -0.000000337 16 6 0.000000387 -0.000000412 -0.000000341 17 6 -0.000000379 -0.000000617 -0.000000409 18 6 -0.000000115 -0.000000337 -0.000000280 19 6 0.000000127 -0.000000720 0.000000366 20 6 -0.000000030 -0.000000458 -0.000000173 21 6 -0.000000353 -0.000000606 -0.000000611 22 6 -0.000000221 -0.000000646 -0.000000414 23 6 -0.000000621 -0.000000267 -0.000000343 24 6 -0.000000122 -0.000000245 0.000000016 25 6 -0.000000450 -0.000000021 -0.000000061 26 6 -0.000000200 0.000000505 0.000000172 27 6 0.000000640 0.000000552 -0.000000064 28 6 0.000000074 0.000000641 0.000000649 29 6 0.000000663 0.000000725 0.000000092 30 6 0.000000477 0.000000369 0.000000012 31 6 -0.000000032 0.000000191 0.000000576 32 1 -0.000000363 0.000000319 0.000000783 33 1 -0.000000288 0.000000299 0.000000412 34 1 -0.000000002 0.000000102 0.000000328 35 1 0.000000084 0.000000147 -0.000000437 36 1 -0.000000310 -0.000000739 -0.000000540 37 1 -0.000000535 -0.000000741 -0.000000370 38 1 -0.000000536 -0.000000792 -0.000000314 39 1 -0.000000107 -0.000000108 -0.000000045 40 1 0.000000022 -0.000000083 -0.000000254 41 1 0.000000281 0.000000604 0.000000054 42 1 0.000000519 0.000000775 0.000000285 43 1 0.000000348 0.000000411 0.000000047 44 1 -0.000000294 0.000000212 -0.000000205 45 1 -0.000000155 -0.000000082 0.000000178 46 1 0.000000276 0.000000188 -0.000000380 47 1 0.000000249 -0.000000102 -0.000000527 48 1 0.000000487 0.000000253 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001268 RMS 0.000000205 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 16 17 21 DE= 6.82D-12 DEPred=-3.09D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00150 0.00250 0.00312 0.00368 0.00760 Eigenvalues --- 0.00976 0.01068 0.01294 0.01374 0.01647 Eigenvalues --- 0.01812 0.01899 0.01979 0.02112 0.02126 Eigenvalues --- 0.02176 0.02184 0.02209 0.02216 0.02221 Eigenvalues --- 0.02230 0.02236 0.02244 0.02249 0.02264 Eigenvalues --- 0.02275 0.02286 0.02297 0.02302 0.02311 Eigenvalues --- 0.02425 0.02508 0.02543 0.03275 0.04283 Eigenvalues --- 0.04622 0.04949 0.05113 0.05453 0.05517 Eigenvalues --- 0.05620 0.05954 0.06600 0.06867 0.07063 Eigenvalues --- 0.07424 0.08302 0.08666 0.09507 0.12704 Eigenvalues --- 0.15284 0.15541 0.15672 0.15909 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16035 0.16216 0.16869 0.17476 Eigenvalues --- 0.19194 0.19351 0.20691 0.21935 0.22035 Eigenvalues --- 0.22477 0.22964 0.23195 0.23481 0.23695 Eigenvalues --- 0.24133 0.24543 0.24811 0.24937 0.24993 Eigenvalues --- 0.25026 0.25155 0.25512 0.25843 0.26450 Eigenvalues --- 0.27419 0.28911 0.29540 0.30418 0.31269 Eigenvalues --- 0.32824 0.33696 0.34108 0.34568 0.34664 Eigenvalues --- 0.34725 0.34941 0.35038 0.35365 0.35464 Eigenvalues --- 0.35533 0.35536 0.35572 0.35593 0.35647 Eigenvalues --- 0.35762 0.35960 0.36139 0.36259 0.37896 Eigenvalues --- 0.38986 0.39694 0.40251 0.42194 0.42716 Eigenvalues --- 0.43227 0.43599 0.45901 0.46094 0.46735 Eigenvalues --- 0.47082 0.47183 0.47272 0.47786 0.48022 Eigenvalues --- 0.48481 0.49055 0.50448 0.51651 0.52151 Eigenvalues --- 0.53058 0.53937 0.55389 0.57703 0.59675 Eigenvalues --- 0.65053 0.67239 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.90628726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49577338D-03 Quartic linear search produced a step of -0.50650. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06373 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 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0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.987083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928245 6.666792 2 9 0 -2.010739 10.807677 2.820762 3 9 0 2.349030 9.406370 -0.071939 4 8 0 1.087316 8.425770 4.448302 5 7 0 1.127522 11.186784 5.096719 6 7 0 2.119167 10.907692 5.972488 7 7 0 2.735304 12.582027 4.589394 8 7 0 -0.487347 7.382544 6.488938 9 7 0 3.761460 4.252713 11.999759 10 6 0 3.055871 11.767533 5.628237 11 6 0 1.517449 12.184109 4.282641 12 6 0 -0.104804 10.428544 5.106733 13 6 0 -0.056361 9.192567 4.169303 14 6 0 -1.346829 8.332249 4.367483 15 6 0 -1.354414 7.107838 3.441624 16 6 0 -1.471171 7.876915 5.798358 17 6 0 -2.190564 7.235631 8.031523 18 6 0 -0.870980 7.018640 7.765209 19 6 0 2.981965 4.723789 11.286251 20 6 0 0.123612 6.437366 8.684353 21 6 0 -0.112458 6.380380 10.061758 22 6 0 0.818402 5.817853 10.916932 23 6 0 2.013408 5.306406 10.402802 24 6 0 2.264289 5.366634 9.029855 25 6 0 1.324655 5.928339 8.182146 26 6 0 0.058728 9.653789 2.719810 27 6 0 1.168868 9.310353 1.952782 28 6 0 1.266870 9.753464 0.645396 29 6 0 0.295537 10.538323 0.050617 30 6 0 -0.817117 10.888810 0.804701 31 6 0 -0.912040 10.444210 2.109795 32 1 0 4.002397 11.814591 6.147837 33 1 0 0.888589 12.583489 3.500072 34 1 0 0.945323 8.005925 5.317358 35 1 0 -2.208098 8.961258 4.132521 36 1 0 -2.740507 7.011532 8.932602 37 1 0 -1.024815 6.794676 10.475519 38 1 0 0.629651 5.779510 11.983401 39 1 0 3.192132 4.971351 8.633052 40 1 0 1.514386 5.970745 7.116909 41 1 0 1.950863 8.701021 2.384546 42 1 0 0.412457 10.864240 -0.975659 43 1 0 -1.611953 11.500806 0.395490 44 1 0 -0.927149 11.085585 4.823374 45 1 0 -0.254322 10.104946 6.136249 46 1 0 -0.464700 6.500673 3.615410 47 1 0 -2.238537 6.494272 3.627261 48 1 0 -1.365808 7.414824 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468533 3.895174 5.601516 2.836416 0.000000 6 N 5.941253 5.196105 6.232328 3.089951 1.352118 7 N 7.652991 5.366685 5.653497 4.473281 2.188389 8 N 2.551934 5.244785 7.428729 2.780662 4.360999 9 N 9.344257 12.670431 13.201554 9.032716 10.132666 10 C 7.223355 5.871437 6.210211 4.053990 2.082861 11 C 6.630895 4.059528 5.231609 3.786499 1.345149 12 C 4.113026 3.000332 5.821064 2.421938 1.446947 13 C 4.043264 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875507 2.437282 3.847411 15 C 3.701015 3.808549 5.598560 2.951677 5.053430 16 C 1.736377 4.212668 7.168930 2.944444 4.266231 17 C 1.719250 6.320117 9.538664 5.000040 5.935855 18 C 2.540900 6.332725 8.802875 4.100831 5.337440 19 C 8.190254 11.558775 12.301856 8.003244 9.138904 20 C 3.985957 7.618187 9.510002 4.777721 6.036218 21 C 4.702077 8.696922 10.858516 6.093765 7.020732 22 C 6.074454 9.922215 11.660856 6.979737 7.924383 23 C 6.760551 10.195346 11.253557 6.785584 7.969827 24 C 6.291624 9.296970 9.958379 5.633313 7.115893 25 C 4.977298 7.979801 9.015319 4.498343 6.099997 26 C 5.268111 2.371569 3.619470 2.356631 3.023589 27 C 6.426090 3.620120 2.345527 2.648916 3.661563 28 C 7.587671 4.072628 1.343918 4.032009 4.678472 29 C 7.827866 3.614576 2.348014 4.942613 5.155177 30 C 6.912363 2.344316 3.604249 4.792625 4.721423 31 C 5.598889 1.358205 4.058528 3.679693 3.692282 32 H 8.002606 6.945582 6.871591 4.782282 3.124723 33 H 6.827754 3.467142 4.998623 4.269105 2.134750 34 H 4.145758 4.777144 5.742487 0.975546 3.193703 35 H 2.841847 2.273528 6.216352 3.353538 4.124197 36 H 2.455348 7.231727 10.616987 6.063106 6.863554 37 H 4.426095 8.698939 11.377726 6.591579 7.270121 38 H 6.772664 10.779985 12.705967 7.999367 8.769998 39 H 7.115430 9.742447 9.805972 5.820257 7.443108 40 H 4.917227 7.367448 8.011223 3.651164 5.606950 41 H 6.571764 4.508057 2.586576 2.254010 3.769986 42 H 8.859713 4.504208 2.586969 5.985058 6.122837 43 H 7.344883 2.553704 4.504946 5.759096 5.450220 44 H 4.190008 2.293873 6.125129 3.357584 2.075243 45 H 3.523578 3.817235 6.768091 2.732909 2.039728 46 H 4.200592 4.644565 5.473272 2.609303 5.166148 47 H 3.440317 4.394064 6.573444 3.932696 5.958970 48 H 4.593697 3.479811 4.883604 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414443 6.405339 0.000000 9 N 9.127643 11.195712 7.630029 0.000000 10 C 1.317288 1.358439 5.702923 9.877584 0.000000 11 C 2.201566 1.317425 5.651724 11.291437 2.085883 12 C 2.434166 3.601575 3.366741 10.030089 3.471991 13 C 3.305458 4.411157 2.973658 10.014687 4.294756 14 C 4.606743 5.896921 2.478149 10.049322 5.724897 15 C 5.736718 6.928919 3.180156 10.371383 6.778249 16 C 4.701750 6.426048 1.299698 8.886655 5.971595 17 C 6.024735 8.043405 2.302629 7.750566 7.337506 18 C 5.222983 7.351351 1.381473 6.858663 6.522177 19 C 8.198851 10.327663 6.489939 1.156987 9.035094 20 C 5.596452 7.832400 2.467079 5.385031 6.807986 21 C 6.496063 8.747396 3.729600 4.825977 7.662626 22 C 7.214290 9.458662 4.874461 3.504820 8.268933 23 C 7.142358 9.340851 5.087480 2.591568 8.101195 24 C 6.330235 8.485366 4.253428 3.507516 7.291715 25 C 5.505252 7.692162 2.874894 4.829069 6.604222 26 C 4.049395 4.385657 4.434307 11.357786 4.680783 27 C 4.428611 4.484338 5.199635 11.543093 4.807024 28 C 5.516934 5.070718 6.545649 12.860902 5.664424 29 C 6.207304 5.543436 7.212754 13.939279 6.343520 30 C 5.943749 5.459907 6.686793 13.796031 6.248095 31 C 4.931879 4.901204 5.360136 12.569313 5.465797 32 H 2.097562 2.150169 6.318005 9.564780 1.080791 33 H 3.230397 2.144058 6.154377 12.243361 3.145152 34 H 3.198024 4.967361 1.952882 8.165275 4.324437 35 H 5.089136 6.144585 3.317532 10.940724 6.149936 36 H 6.896287 8.937470 3.344529 7.700266 8.193679 37 H 6.861400 9.070744 4.065377 5.629681 8.054654 38 H 8.040397 10.265444 5.831511 3.484193 9.062620 39 H 6.593178 8.630309 4.893837 3.489311 7.432063 40 H 5.103813 7.182480 2.528726 5.642978 6.180216 41 H 4.215573 4.531988 4.952704 10.747930 4.598486 42 H 7.154824 6.270265 8.285654 14.942877 7.170426 43 H 6.736168 6.136491 7.440089 14.699234 7.017219 44 H 3.260698 3.963288 4.084121 10.962285 4.120352 45 H 2.510911 4.179301 2.755025 9.206296 3.738937 46 H 5.626190 6.940572 3.005890 9.654587 6.647233 47 H 6.630834 7.919947 3.470575 10.541502 7.735757 48 H 6.094850 6.952458 4.187741 11.337939 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800846 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975922 2.527142 1.506716 2.481795 17 C 7.231246 4.806192 4.827128 3.916586 4.667189 18 C 6.671952 4.391123 4.280199 3.673764 4.351443 19 C 10.336912 8.958728 8.936014 8.923497 9.275023 20 C 7.371765 5.364797 5.292372 4.938436 5.488197 21 C 8.350933 6.398435 6.529363 6.144773 6.774794 22 C 9.221264 7.474569 7.595025 7.342050 7.890844 23 C 9.219824 7.666255 7.631691 7.541353 7.940113 24 C 8.340970 6.828354 6.606675 6.600967 6.881507 25 C 7.374142 5.635012 5.353999 5.240922 5.571461 26 C 3.312526 2.514834 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665335 28 C 4.381823 4.716010 3.805715 4.764998 4.657184 29 C 4.702308 5.073128 4.347236 5.118541 5.097989 30 C 4.384526 4.384828 3.844026 4.417014 4.640884 31 C 3.694716 3.103790 2.557415 3.121951 3.619509 32 H 3.128972 4.458040 5.221410 6.626506 7.627092 33 H 1.080455 2.865656 3.583176 4.880834 5.917537 34 H 4.342257 2.648813 1.931196 2.502541 3.100601 35 H 4.928388 2.743331 2.164446 1.092082 2.154363 36 H 8.155237 5.767164 5.886474 4.952469 5.664042 37 H 8.594233 6.547922 6.815875 6.306816 7.048574 38 H 10.055287 8.333157 8.554513 8.271950 8.869212 39 H 8.588045 7.285991 6.949563 7.077632 7.224028 40 H 6.829274 5.151170 4.640664 4.617640 4.799033 41 H 3.990303 3.823663 2.730554 3.865592 3.818442 42 H 5.532881 6.119876 5.430001 6.168892 6.061747 43 H 5.036864 5.061330 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183941 2.822203 4.232525 45 H 3.301206 1.089484 2.177269 2.732135 4.177782 46 H 6.056035 4.216840 2.778459 2.167588 1.091073 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246040 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028503 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453493 2.418334 25 C 4.158851 3.753460 2.486646 3.719285 1.397793 26 C 3.869797 6.254686 5.767531 10.306994 6.776826 27 C 4.879857 7.248541 6.572460 10.556398 7.393286 28 C 6.129544 8.535116 7.920947 11.893989 8.770882 29 C 6.575779 8.987955 8.559431 12.933103 9.559749 30 C 5.868211 8.213345 7.964282 12.739835 9.098860 31 C 4.528700 6.855397 6.612104 11.493208 7.768668 32 H 6.751841 7.928928 7.026153 8.816124 7.098834 33 H 5.744774 7.656032 7.228764 11.259738 8.076930 34 H 2.467275 4.218273 3.204007 7.109713 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821443 2.743452 2.723896 4.582591 2.157505 38 H 6.860563 5.068652 4.645479 2.670945 3.401847 39 H 6.182571 5.870453 4.631784 2.672999 3.401125 40 H 3.779631 4.020337 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304342 9.804177 6.939060 42 H 7.639337 10.053449 9.635280 13.952131 10.629981 43 H 6.507179 8.765586 8.657460 13.625004 9.866908 44 H 3.397369 5.168228 5.019720 9.875343 6.133287 45 H 2.561056 3.946399 3.543877 8.121141 4.481832 46 H 2.769889 4.798002 4.201688 8.595267 5.103362 47 H 2.685929 4.466479 4.389509 9.436545 5.581861 48 H 3.436698 5.699859 5.407990 10.257099 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082088 9.041509 7.941087 6.731914 27 C 8.716768 9.626856 9.388700 8.175441 7.089941 28 C 10.096936 11.008842 10.748982 9.515160 8.452072 29 C 10.847944 11.858879 11.725688 10.547467 9.403871 30 C 10.320639 11.430081 11.458562 10.375098 9.144406 31 C 8.965923 10.097686 10.184756 9.151944 7.891093 32 H 7.860118 8.297165 8.026037 7.273458 6.779135 33 H 9.084954 10.039351 10.093010 9.195328 8.148804 34 H 5.125489 6.013235 5.855763 4.742169 3.559111 35 H 6.797683 8.066531 8.396158 7.543702 6.170770 36 H 2.929161 4.245970 5.260100 5.269073 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281440 9.077264 8.707453 7.441539 6.456939 42 H 11.924979 12.925345 12.764088 11.565607 10.443209 43 H 11.041014 12.202595 12.315037 11.278545 10.015392 44 H 7.088254 8.241808 8.554286 7.783711 6.553561 45 H 5.413145 6.510363 6.809704 6.096553 4.911508 46 H 6.457085 7.444784 7.323659 6.168439 4.938060 47 H 6.777606 7.933582 8.086904 7.122853 5.810645 48 H 7.837592 8.941643 8.944131 7.835857 6.553252 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654464 5.647882 6.481374 7.248845 7.254922 33 H 3.143346 3.631264 4.037488 4.053782 3.611980 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089581 36 H 7.308627 8.323802 9.604949 10.027237 9.208447 37 H 8.336643 9.153028 10.518439 11.155125 10.503799 38 H 10.057341 10.647578 12.031156 12.851041 12.375840 39 H 8.167611 8.218670 9.506728 10.632009 10.600635 40 H 5.917620 6.159592 7.500047 8.501814 8.334701 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728915 3.973038 4.903444 4.957183 4.024992 45 H 3.460289 4.489793 5.708505 6.125771 5.418172 46 H 3.319370 3.650642 4.732861 5.439515 5.223029 47 H 4.010417 4.727008 5.639302 5.963913 5.412878 48 H 2.673592 3.195736 3.931868 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506567 0.000000 33 H 3.122764 4.159046 0.000000 34 H 4.436608 4.953921 4.925428 0.000000 35 H 2.823178 7.125535 4.807289 3.501508 0.000000 36 H 7.853488 8.734474 8.586585 5.257771 5.208231 37 H 9.127824 8.318728 9.264359 5.652893 6.806457 38 H 11.028342 9.047177 10.877870 7.035105 8.933792 39 H 9.452475 7.325486 9.465645 5.024999 8.083106 40 H 7.139371 6.424938 7.563168 2.775639 5.630863 41 H 3.363095 5.297685 4.176887 3.177365 4.518860 42 H 3.383894 8.033370 4.818162 6.932241 6.048318 43 H 2.131928 8.044184 4.130780 6.555809 4.557422 44 H 2.788387 5.156168 2.700324 3.637922 2.575049 45 H 4.093901 4.587230 3.794582 2.552571 3.023274 46 H 4.244817 7.389578 6.232604 2.674056 3.059627 47 H 4.434446 8.579531 6.846434 3.908770 2.518379 48 H 3.076384 7.890699 5.746277 3.772776 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317589 0.000000 38 H 4.709906 2.457951 0.000000 39 H 6.280786 4.949933 4.294679 0.000000 40 H 4.741739 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829080 10.120219 7.382073 5.480891 42 H 11.088651 12.237507 13.922603 11.609481 9.521040 43 H 9.711308 11.139990 13.116314 11.557268 9.248407 44 H 6.063987 7.097055 9.046770 8.298553 6.114162 45 H 4.854886 5.511879 7.326663 6.668273 4.602351 46 H 5.806273 6.889214 8.470003 6.394371 4.056858 47 H 5.354080 6.961466 8.863547 7.541180 5.151325 48 H 6.693225 8.111952 9.929913 8.103390 5.716822 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462845 5.955865 4.499725 0.000000 45 H 4.572649 7.183339 6.062005 1.771437 0.000000 46 H 3.491633 6.394376 6.056848 4.763870 4.403371 47 H 4.895421 6.878318 5.991856 4.922457 4.823805 48 H 3.557345 5.139908 4.555421 4.423387 4.740555 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936823990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-74511.chk" B after Tr= 0.000019 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2615 2497. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000389 -0.000000471 2 9 0.000000123 0.000000088 0.000000031 3 9 0.000000568 0.000000857 0.000000383 4 8 0.000000171 0.000000154 0.000000109 5 7 -0.000000187 0.000000020 0.000000344 6 7 -0.000000285 0.000000178 0.000000377 7 7 -0.000000302 0.000000242 0.000000729 8 7 -0.000000041 -0.000000297 -0.000000251 9 7 -0.000000415 -0.000000463 -0.000000088 10 6 -0.000000216 0.000000228 0.000000900 11 6 -0.000000236 0.000000407 0.000000653 12 6 -0.000000230 -0.000000083 0.000000227 13 6 0.000000157 0.000000186 -0.000000017 14 6 0.000000084 -0.000000117 -0.000000198 15 6 0.000000441 0.000000104 -0.000000407 16 6 0.000000107 -0.000000119 -0.000000264 17 6 -0.000000179 -0.000000514 -0.000000459 18 6 -0.000000137 -0.000000375 -0.000000330 19 6 -0.000000353 -0.000000456 -0.000000095 20 6 -0.000000167 -0.000000398 -0.000000326 21 6 -0.000000385 -0.000000612 -0.000000293 22 6 -0.000000468 -0.000000583 -0.000000246 23 6 -0.000000286 -0.000000433 -0.000000222 24 6 -0.000000110 -0.000000246 -0.000000114 25 6 -0.000000133 -0.000000180 -0.000000179 26 6 0.000000079 0.000000297 0.000000088 27 6 0.000000345 0.000000531 0.000000229 28 6 0.000000541 0.000000642 0.000000201 29 6 0.000000456 0.000000647 0.000000265 30 6 0.000000348 0.000000442 0.000000137 31 6 0.000000288 0.000000267 0.000000072 32 1 -0.000000367 0.000000262 0.000000845 33 1 -0.000000141 0.000000251 0.000000536 34 1 0.000000093 0.000000108 0.000000059 35 1 0.000000102 -0.000000111 -0.000000259 36 1 -0.000000307 -0.000000704 -0.000000564 37 1 -0.000000471 -0.000000746 -0.000000373 38 1 -0.000000558 -0.000000762 -0.000000289 39 1 -0.000000066 -0.000000105 -0.000000073 40 1 0.000000040 -0.000000089 -0.000000153 41 1 0.000000366 0.000000517 0.000000207 42 1 0.000000575 0.000000768 0.000000281 43 1 0.000000358 0.000000409 0.000000099 44 1 -0.000000097 0.000000022 0.000000045 45 1 -0.000000303 -0.000000178 0.000000087 46 1 0.000000401 0.000000136 -0.000000334 47 1 0.000000402 -0.000000017 -0.000000565 48 1 0.000000488 0.000000215 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000900 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 0.000000120 RMS 0.000000034 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= -1.32D-11 DEPred=-1.99D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00210 0.00247 0.00312 0.00366 0.00782 Eigenvalues --- 0.00961 0.01006 0.01295 0.01350 0.01648 Eigenvalues --- 0.01815 0.01898 0.02010 0.02113 0.02126 Eigenvalues --- 0.02176 0.02184 0.02210 0.02216 0.02222 Eigenvalues --- 0.02230 0.02237 0.02245 0.02249 0.02263 Eigenvalues --- 0.02272 0.02279 0.02296 0.02302 0.02319 Eigenvalues --- 0.02419 0.02505 0.02542 0.03266 0.04294 Eigenvalues --- 0.04662 0.04980 0.05110 0.05428 0.05513 Eigenvalues --- 0.05617 0.05952 0.06597 0.06913 0.06951 Eigenvalues --- 0.07310 0.08312 0.08876 0.09499 0.12670 Eigenvalues --- 0.14901 0.15555 0.15733 0.15902 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16031 0.16219 0.17013 0.17437 Eigenvalues --- 0.19143 0.19181 0.20708 0.21798 0.22036 Eigenvalues --- 0.22519 0.22936 0.23130 0.23506 0.23717 Eigenvalues --- 0.24100 0.24535 0.24762 0.24957 0.24991 Eigenvalues --- 0.25018 0.25215 0.25493 0.25843 0.26538 Eigenvalues --- 0.27330 0.28945 0.29540 0.30414 0.31139 Eigenvalues --- 0.32816 0.33881 0.34000 0.34565 0.34668 Eigenvalues --- 0.34725 0.34962 0.35036 0.35315 0.35464 Eigenvalues --- 0.35532 0.35539 0.35570 0.35593 0.35642 Eigenvalues --- 0.35743 0.35949 0.36115 0.36272 0.38276 Eigenvalues --- 0.38789 0.39561 0.40163 0.42217 0.42645 Eigenvalues --- 0.43099 0.43498 0.45841 0.46093 0.46700 Eigenvalues --- 0.47062 0.47207 0.47278 0.47842 0.48024 Eigenvalues --- 0.48479 0.49133 0.50249 0.51674 0.52182 Eigenvalues --- 0.52998 0.53941 0.54894 0.55610 0.59734 Eigenvalues --- 0.64707 0.67097 1.29844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.34528626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09592250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D6 -0.87996 -0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 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0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000022 0.000004 NO Predicted change in Energy=-1.200480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928268 6.666801 2 9 0 -2.010744 10.807673 2.820754 3 9 0 2.349025 9.406361 -0.071945 4 8 0 1.087317 8.425778 4.448301 5 7 0 1.127524 11.186785 5.096720 6 7 0 2.119162 10.907687 5.972495 7 7 0 2.735319 12.582017 4.589405 8 7 0 -0.487346 7.382549 6.488940 9 7 0 3.761458 4.252698 11.999752 10 6 0 3.055874 11.767522 5.628250 11 6 0 1.517462 12.184108 4.282644 12 6 0 -0.104807 10.428552 5.106725 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346830 8.332253 4.367485 15 6 0 -1.354414 7.107837 3.441631 16 6 0 -1.471169 7.876925 5.798362 17 6 0 -2.190559 7.235652 8.031531 18 6 0 -0.870977 7.018650 7.765213 19 6 0 2.981964 4.723779 11.286246 20 6 0 0.123613 6.437371 8.684356 21 6 0 -0.112472 6.380347 10.061757 22 6 0 0.818388 5.817815 10.916928 23 6 0 2.013409 5.306401 10.402800 24 6 0 2.264305 5.366667 9.029858 25 6 0 1.324672 5.928376 8.182151 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168865 9.310351 1.952778 28 6 0 1.266865 9.753456 0.645390 29 6 0 0.295529 10.538310 0.050608 30 6 0 -0.817124 10.888798 0.804691 31 6 0 -0.912045 10.444204 2.109787 32 1 0 4.002397 11.814573 6.147856 33 1 0 0.888610 12.583492 3.500070 34 1 0 0.945326 8.005937 5.317360 35 1 0 -2.208099 8.961259 4.132522 36 1 0 -2.740502 7.011560 8.932612 37 1 0 -1.024841 6.794614 10.475518 38 1 0 0.629623 5.779442 11.983393 39 1 0 3.192160 4.971410 8.633055 40 1 0 1.514415 5.970810 7.116917 41 1 0 1.950861 8.701022 2.384544 42 1 0 0.412447 10.864223 -0.975670 43 1 0 -1.611963 11.500791 0.395479 44 1 0 -0.927145 11.085598 4.823355 45 1 0 -0.254338 10.104959 6.136240 46 1 0 -0.464700 6.500674 3.615420 47 1 0 -2.238536 6.494272 3.627271 48 1 0 -1.365809 7.414820 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468520 3.895186 5.601524 2.836410 0.000000 6 N 5.941230 5.196114 6.232341 3.089943 1.352118 7 N 7.652977 5.366706 5.653512 4.473270 2.188389 8 N 2.551934 5.244788 7.428730 2.780665 4.360997 9 N 9.344258 12.670439 13.201556 9.032720 10.132671 10 C 7.223334 5.871453 6.210228 4.053979 2.082862 11 C 6.630887 4.059549 5.231617 3.786491 1.345149 12 C 4.113018 3.000332 5.821064 2.421938 1.446947 13 C 4.043261 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993470 5.875507 2.437283 3.847410 15 C 3.701019 3.808548 5.598561 2.951678 5.053429 16 C 1.736377 4.212668 7.168930 2.944444 4.266225 17 C 1.719250 6.320116 9.538664 5.000040 5.935844 18 C 2.540900 6.332728 8.802876 4.100833 5.337435 19 C 8.190255 11.558783 12.301858 8.003248 9.138908 20 C 3.985957 7.618192 9.510003 4.777724 6.036216 21 C 4.702077 8.696940 10.858528 6.093781 7.020757 22 C 6.074454 9.922232 11.660868 6.979751 7.924407 23 C 6.760553 10.195353 11.253559 6.785589 7.969830 24 C 6.291627 9.296965 9.958369 5.633304 7.115871 25 C 4.977301 7.979794 9.015308 4.498331 6.099968 26 C 5.268108 2.371570 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648916 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678481 29 C 7.827863 3.614576 2.348014 4.942613 5.155189 30 C 6.912360 2.344316 3.604249 4.792626 4.721436 31 C 5.598886 1.358206 4.058528 3.679693 3.692294 32 H 8.002581 6.945597 6.871612 4.782270 3.124724 33 H 6.827754 3.467169 4.998626 4.269100 2.134750 34 H 4.145758 4.777145 5.742487 0.975546 3.193692 35 H 2.841844 2.273528 6.216353 3.353539 4.124200 36 H 2.455347 7.231724 10.616986 6.063106 6.863541 37 H 4.426094 8.698968 11.377748 6.591604 7.270165 38 H 6.772662 10.780009 12.705985 7.999387 8.770036 39 H 7.115433 9.742434 9.805952 5.820239 7.443069 40 H 4.917231 7.367428 8.011200 3.651135 5.606895 41 H 6.571764 4.508057 2.586577 2.254010 3.769986 42 H 8.859711 4.504208 2.586969 5.985058 6.122850 43 H 7.344880 2.553703 4.504946 5.759096 5.450234 44 H 4.190012 2.293870 6.125119 3.357583 2.075242 45 H 3.523558 3.817226 6.768094 2.732915 2.039728 46 H 4.200596 4.644565 5.473273 2.609305 5.166146 47 H 3.440325 4.394063 6.573445 3.932697 5.958969 48 H 4.593701 3.479811 4.883604 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127642 11.195703 7.630030 0.000000 10 C 1.317289 1.358439 5.702909 9.877574 0.000000 11 C 2.201566 1.317425 5.651723 11.291437 2.085883 12 C 2.434166 3.601575 3.366748 10.030105 3.471992 13 C 3.305456 4.411158 2.973661 10.014694 4.294754 14 C 4.606736 5.896921 2.478149 10.049322 5.724893 15 C 5.736712 6.928921 3.180152 10.371375 6.778244 16 C 4.701735 6.426041 1.299698 8.886656 5.971582 17 C 6.024713 8.043390 2.302629 7.750568 7.337483 18 C 5.222967 7.351339 1.381473 6.858664 6.522159 19 C 8.198848 10.327654 6.489940 1.156987 9.035082 20 C 5.596439 7.832388 2.467079 5.385032 6.807969 21 C 6.496081 8.747415 3.729605 4.825976 7.662640 22 C 7.214307 9.458678 4.874464 3.504820 8.268946 23 C 7.142352 9.340840 5.087481 2.591568 8.101181 24 C 6.330200 8.485325 4.253425 3.507516 7.291670 25 C 5.505210 7.692118 2.874889 4.829069 6.604172 26 C 4.049402 4.385668 4.434309 11.357791 4.680793 27 C 4.428620 4.484348 5.199637 11.543097 4.807034 28 C 5.516947 5.070736 6.545650 12.860905 5.664442 29 C 6.207320 5.543463 7.212755 13.939283 6.343544 30 C 5.943764 5.459936 6.686795 13.796037 6.248119 31 C 4.931890 4.901225 5.360138 12.569319 5.465814 32 H 2.097562 2.150169 6.317987 9.564763 1.080791 33 H 3.230396 2.144058 6.154381 12.243364 3.145153 34 H 3.198007 4.967343 1.952885 8.165279 4.324417 35 H 5.089133 6.144592 3.317533 10.940725 6.149937 36 H 6.896262 8.937452 3.344529 7.700270 8.193653 37 H 6.861438 9.070786 4.065386 5.629679 8.054691 38 H 8.040430 10.265478 5.831517 3.484193 9.062651 39 H 6.593125 8.630246 4.893831 3.489312 7.431996 40 H 5.103741 7.182407 2.528716 5.642977 6.180137 41 H 4.215577 4.531987 4.952705 10.747933 4.598489 42 H 7.154841 6.270295 8.285655 14.942881 7.170453 43 H 6.736184 6.136524 7.440091 14.699241 7.017246 44 H 3.260699 3.963287 4.084136 10.962308 4.120353 45 H 2.510913 4.179302 2.755033 9.206321 3.738940 46 H 5.626181 6.940569 3.005884 9.654576 6.647226 47 H 6.630825 7.919948 3.470570 10.541491 7.735752 48 H 6.094848 6.952465 4.187738 11.337931 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892665 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975921 2.527141 1.506716 2.481796 17 C 7.231238 4.806190 4.827127 3.916586 4.667189 18 C 6.671948 4.391129 4.280201 3.673764 4.351440 19 C 10.336911 8.958743 8.936021 8.923497 9.275015 20 C 7.371762 5.364807 5.292377 4.938436 5.488192 21 C 8.350957 6.398466 6.529380 6.144779 6.774786 22 C 9.221286 7.474600 7.595041 7.342054 7.890836 23 C 9.219823 7.666269 7.631697 7.541353 7.940106 24 C 8.340942 6.828349 6.606668 6.600963 6.881503 25 C 7.374111 5.635001 5.353989 5.240917 5.571459 26 C 3.312537 2.514834 1.525451 2.537102 2.999976 27 C 3.715949 3.580502 2.535355 3.621630 3.665336 28 C 4.381836 4.716009 3.805715 4.764998 4.657184 29 C 4.702329 5.073128 4.347236 5.118541 5.097989 30 C 4.384550 4.384828 3.844026 4.417014 4.640883 31 C 3.694736 3.103790 2.557415 3.121951 3.619509 32 H 3.128973 4.458041 5.221408 6.626500 7.627085 33 H 1.080455 2.865655 3.583180 4.880844 5.917547 34 H 4.342245 2.648813 1.931197 2.502542 3.100604 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155227 5.767160 5.886472 4.952468 5.664043 37 H 8.594280 6.547970 6.815903 6.306827 7.048566 38 H 10.055325 8.333198 8.554536 8.271957 8.869202 39 H 8.587998 7.285973 6.949548 7.077625 7.224025 40 H 6.829216 5.151137 4.640639 4.617630 4.799035 41 H 3.990302 3.823663 2.730553 3.865593 3.818443 42 H 5.532903 6.119876 5.430001 6.168892 6.061747 43 H 5.036891 5.061330 4.689296 5.087904 5.351955 44 H 2.734081 1.090068 2.183941 2.822209 4.232529 45 H 3.301206 1.089484 2.177268 2.732128 4.177778 46 H 6.056037 4.216840 2.778460 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884253 4.246040 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453493 2.418334 25 C 4.158848 3.753465 2.486646 3.719285 1.397793 26 C 3.869797 6.254685 5.767533 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556401 7.393288 28 C 6.129545 8.535115 7.920948 11.893992 8.770885 29 C 6.575779 8.987954 8.559432 12.933107 9.559752 30 C 5.868211 8.213344 7.964284 12.739841 9.098863 31 C 4.528700 6.855396 6.612106 11.493214 7.768671 32 H 6.751824 7.928899 7.026129 8.816104 7.098809 33 H 5.744778 7.656031 7.228766 11.259741 8.076933 34 H 2.467276 4.218274 3.204010 7.109717 3.804244 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743444 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870458 4.631784 2.672999 3.401125 40 H 3.779626 4.020345 2.684837 4.592613 2.146828 41 H 4.903425 7.154518 6.304343 9.804179 6.939061 42 H 7.639336 10.053449 9.635281 13.952134 10.629983 43 H 6.507179 8.765585 8.657461 13.625010 9.866911 44 H 3.397378 5.168239 5.019736 9.875365 6.133305 45 H 2.561049 3.946391 3.543882 8.121165 4.481846 46 H 2.769889 4.798002 4.201684 8.595256 5.103355 47 H 2.685930 4.466481 4.389505 9.436534 5.581854 48 H 3.436698 5.699859 5.407988 10.257091 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040459 9.082103 9.041514 7.941080 6.731904 27 C 8.716782 9.626870 9.388703 8.175432 7.089931 28 C 10.096950 11.008855 10.748985 9.515151 8.452061 29 C 10.847959 11.858893 11.725692 10.547459 9.403861 30 C 10.320656 11.430096 11.458568 10.375091 9.144397 31 C 8.965940 10.097702 10.184761 9.151937 7.891084 32 H 7.860126 8.297172 8.026015 7.273402 6.779076 33 H 9.084982 10.039377 10.093012 9.195305 8.148779 34 H 5.125503 6.013248 5.855766 4.742161 3.559100 35 H 6.797690 8.066537 8.396160 7.543698 6.170765 36 H 2.929153 4.245966 5.260104 5.269082 4.273420 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281453 9.077276 8.707455 7.441529 6.456928 42 H 11.924993 12.925358 12.764091 11.565599 10.443199 43 H 11.041031 12.202611 12.315042 11.278539 10.015383 44 H 7.088296 8.241847 8.554308 7.783713 6.553558 45 H 5.413182 6.510400 6.809726 6.096556 4.911504 46 H 6.457074 7.444772 7.323650 6.168434 4.938057 47 H 6.777590 7.933566 8.086895 7.122852 5.810647 48 H 7.837586 8.941636 8.944124 7.835852 6.553248 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647894 6.481394 7.248872 7.254947 33 H 3.143357 3.631268 4.037497 4.053801 3.612006 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041554 4.089582 36 H 7.308626 8.323802 9.604948 10.027235 9.208445 37 H 8.336670 9.153052 10.518463 11.155150 10.503827 38 H 10.057363 10.647598 12.031176 12.851062 12.375863 39 H 8.167595 8.218652 9.506709 10.631991 10.600619 40 H 5.917597 6.159567 7.500023 8.501791 8.334679 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903435 4.957173 4.024984 45 H 3.460288 4.489795 5.708507 6.125770 5.418168 46 H 3.319371 3.650643 4.732862 5.439516 5.223029 47 H 4.010417 4.727009 5.639303 5.963912 5.412877 48 H 2.673592 3.195736 3.931868 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122787 4.159047 0.000000 34 H 4.436608 4.953899 4.925420 0.000000 35 H 2.823179 7.125534 4.807305 3.501509 0.000000 36 H 7.853486 8.734442 8.586582 5.257771 5.208228 37 H 9.127851 8.318759 9.264408 5.652915 6.806470 38 H 11.028365 9.047204 10.877910 7.035123 8.933801 39 H 9.452460 7.325406 9.465604 5.024983 8.083099 40 H 7.139349 6.424850 7.563119 2.775610 5.630853 41 H 3.363095 5.297689 4.176883 3.177365 4.518861 42 H 3.383894 8.033400 4.818181 6.932241 6.048319 43 H 2.131928 8.044211 4.130811 6.555810 4.557422 44 H 2.788380 5.156170 2.700321 3.637925 2.575056 45 H 4.093897 4.587233 3.794581 2.552577 3.023263 46 H 4.244818 7.389567 6.232610 2.674058 3.059627 47 H 4.434445 8.579522 6.846446 3.908773 2.518378 48 H 3.076383 7.890698 5.746291 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317567 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280798 4.949933 4.294680 0.000000 40 H 4.741753 4.290300 4.949957 2.472307 0.000000 41 H 8.230453 8.829102 10.120237 7.382053 5.480866 42 H 11.088649 12.237532 13.922624 11.609463 9.521017 43 H 9.711305 11.140018 13.116338 11.557252 9.248387 44 H 6.063996 7.097114 9.046821 8.298541 6.114139 45 H 4.854876 5.511931 7.326710 6.668265 4.602325 46 H 5.806274 6.889202 8.469988 6.394368 4.056863 47 H 5.354082 6.961447 8.863526 7.541183 5.151338 48 H 6.693225 8.111948 9.929905 8.103385 5.716821 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955854 4.499717 0.000000 45 H 4.572654 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394376 6.056848 4.763874 4.403369 47 H 4.895423 6.878317 5.991854 4.922463 4.823798 48 H 3.557346 5.139907 4.555420 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935157272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000038 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2416 592. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000000459 -0.000000528 2 9 0.000000242 0.000000043 -0.000000048 3 9 0.000000693 0.000000824 0.000000284 4 8 0.000000046 0.000000164 0.000000021 5 7 0.000000051 0.000000267 0.000000464 6 7 -0.000000396 -0.000000016 0.000000381 7 7 -0.000000197 0.000000481 0.000000719 8 7 -0.000000172 -0.000000157 0.000000044 9 7 -0.000000526 -0.000000366 -0.000000191 10 6 -0.000000574 0.000000157 0.000000730 11 6 -0.000000185 0.000000040 0.000000716 12 6 -0.000000194 -0.000000105 0.000000297 13 6 0.000000056 0.000000352 -0.000000178 14 6 0.000000267 -0.000000147 -0.000000218 15 6 0.000000501 0.000000190 -0.000000322 16 6 0.000000280 -0.000000325 -0.000000227 17 6 -0.000000161 -0.000000637 -0.000000395 18 6 0.000000033 -0.000000311 -0.000000638 19 6 0.000000069 -0.000000727 0.000000287 20 6 -0.000000168 -0.000000459 -0.000000190 21 6 -0.000000348 -0.000000511 -0.000000575 22 6 -0.000000450 -0.000000557 -0.000000235 23 6 -0.000000538 -0.000000292 -0.000000321 24 6 -0.000000153 -0.000000248 -0.000000282 25 6 -0.000000397 -0.000000176 -0.000000148 26 6 0.000000268 0.000000284 0.000000120 27 6 0.000000402 0.000000496 0.000000108 28 6 0.000000299 0.000000652 0.000000465 29 6 0.000000613 0.000000642 0.000000164 30 6 0.000000374 0.000000433 0.000000168 31 6 0.000000084 0.000000294 0.000000257 32 1 -0.000000389 0.000000298 0.000000827 33 1 -0.000000160 0.000000273 0.000000494 34 1 -0.000000016 0.000000004 0.000000077 35 1 0.000000096 -0.000000009 -0.000000340 36 1 -0.000000294 -0.000000727 -0.000000538 37 1 -0.000000457 -0.000000673 -0.000000378 38 1 -0.000000491 -0.000000732 -0.000000245 39 1 -0.000000056 -0.000000161 -0.000000036 40 1 0.000000000 -0.000000106 -0.000000150 41 1 0.000000340 0.000000524 0.000000162 42 1 0.000000556 0.000000784 0.000000281 43 1 0.000000351 0.000000437 0.000000089 44 1 -0.000000174 -0.000000002 0.000000089 45 1 -0.000000181 -0.000000051 0.000000169 46 1 0.000000374 0.000000146 -0.000000347 47 1 0.000000358 -0.000000056 -0.000000549 48 1 0.000000489 0.000000222 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000827 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 0.000000481 RMS 0.000000081 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= 6.82D-12 DEPred=-1.20D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00294 0.00335 0.00371 0.00789 Eigenvalues --- 0.00969 0.01008 0.01299 0.01354 0.01648 Eigenvalues --- 0.01817 0.01896 0.02003 0.02112 0.02126 Eigenvalues --- 0.02175 0.02185 0.02212 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02245 0.02249 0.02263 Eigenvalues --- 0.02273 0.02289 0.02295 0.02302 0.02322 Eigenvalues --- 0.02424 0.02504 0.02542 0.03258 0.04300 Eigenvalues --- 0.04664 0.04955 0.05114 0.05406 0.05499 Eigenvalues --- 0.05616 0.05948 0.06587 0.06852 0.06940 Eigenvalues --- 0.07252 0.08309 0.08913 0.09508 0.12659 Eigenvalues --- 0.14735 0.15524 0.15735 0.15893 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16021 0.16024 0.16213 0.17054 0.17468 Eigenvalues --- 0.19059 0.19175 0.20681 0.21772 0.22033 Eigenvalues --- 0.22505 0.22939 0.23132 0.23501 0.23707 Eigenvalues --- 0.24079 0.24527 0.24772 0.24954 0.24989 Eigenvalues --- 0.25020 0.25222 0.25429 0.25843 0.26559 Eigenvalues --- 0.27439 0.28935 0.29532 0.30420 0.31020 Eigenvalues --- 0.32804 0.33926 0.33960 0.34551 0.34661 Eigenvalues --- 0.34724 0.34958 0.35026 0.35255 0.35465 Eigenvalues --- 0.35530 0.35535 0.35569 0.35590 0.35637 Eigenvalues --- 0.35730 0.35941 0.36097 0.36255 0.37933 Eigenvalues --- 0.38786 0.39566 0.40028 0.42233 0.42681 Eigenvalues --- 0.43167 0.43500 0.45876 0.46092 0.46668 Eigenvalues --- 0.47037 0.47200 0.47274 0.47841 0.47998 Eigenvalues --- 0.48466 0.49108 0.50070 0.51562 0.52161 Eigenvalues --- 0.52687 0.53503 0.53985 0.55603 0.59708 Eigenvalues --- 0.64537 0.66960 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.09683966D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30893656D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61060 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.506137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928250 6.666789 2 9 0 -2.010747 10.807667 2.820757 3 9 0 2.349034 9.406388 -0.071939 4 8 0 1.087318 8.425777 4.448300 5 7 0 1.127511 11.186782 5.096729 6 7 0 2.119146 10.907689 5.972510 7 7 0 2.735301 12.582024 4.589425 8 7 0 -0.487344 7.382536 6.488931 9 7 0 3.761461 4.252712 11.999756 10 6 0 3.055854 11.767530 5.628271 11 6 0 1.517449 12.184108 4.282656 12 6 0 -0.104816 10.428543 5.106729 13 6 0 -0.056363 9.192568 4.169299 14 6 0 -1.346826 8.332241 4.367476 15 6 0 -1.354399 7.107828 3.441619 16 6 0 -1.471168 7.876910 5.798352 17 6 0 -2.190558 7.235639 8.031522 18 6 0 -0.870975 7.018641 7.765204 19 6 0 2.981966 4.723788 11.286248 20 6 0 0.123615 6.437366 8.684349 21 6 0 -0.112432 6.380429 10.061759 22 6 0 0.818428 5.817903 10.916934 23 6 0 2.013410 5.306405 10.402798 24 6 0 2.264268 5.366584 9.029845 25 6 0 1.324635 5.928290 8.182135 26 6 0 0.058726 9.653791 2.719806 27 6 0 1.168869 9.310362 1.952780 28 6 0 1.266871 9.753475 0.645395 29 6 0 0.295535 10.538330 0.050616 30 6 0 -0.817122 10.888810 0.804698 31 6 0 -0.912045 10.444207 2.109791 32 1 0 4.002373 11.814587 6.147883 33 1 0 0.888599 12.583487 3.500079 34 1 0 0.945325 8.005929 5.317355 35 1 0 -2.208098 8.961243 4.132510 36 1 0 -2.740498 7.011543 8.932604 37 1 0 -1.024769 6.794766 10.475523 38 1 0 0.629695 5.779598 11.983408 39 1 0 3.192093 4.971262 8.633037 40 1 0 1.514348 5.970660 7.116893 41 1 0 1.950866 8.701032 2.384544 42 1 0 0.412455 10.864250 -0.975660 43 1 0 -1.611961 11.500803 0.395487 44 1 0 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6.320110 9.538665 5.000037 5.935833 18 C 2.540900 6.332721 8.802875 4.100829 5.337425 19 C 8.190253 11.558776 12.301860 8.003246 9.138897 20 C 3.985956 7.618185 9.510003 4.777720 6.036205 21 C 4.702078 8.696904 10.858503 6.093748 7.020684 22 C 6.074455 9.922200 11.660845 6.979723 7.924341 23 C 6.760550 10.195345 11.253560 6.785585 7.969819 24 C 6.291622 9.296984 9.958397 5.633331 7.115920 25 C 4.977295 7.979816 9.015337 4.498364 6.100026 26 C 5.268107 2.371569 3.619470 2.356631 3.023595 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032011 4.678479 29 C 7.827863 3.614576 2.348014 4.942614 5.155185 30 C 6.912358 2.344316 3.604249 4.792626 4.721431 31 C 5.598883 1.358205 4.058528 3.679693 3.692290 32 H 8.002573 6.945593 6.871619 4.782276 3.124723 33 H 6.827748 3.467163 4.998614 4.269095 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193695 35 H 2.841846 2.273527 6.216350 3.353538 4.124201 36 H 2.455349 7.231719 10.616987 6.063102 6.863530 37 H 4.426096 8.698906 11.377701 6.591549 7.270044 38 H 6.772665 10.779962 12.705948 7.999345 8.769937 39 H 7.115427 9.742472 9.806003 5.820289 7.443161 40 H 4.917222 7.367477 8.011257 3.651211 5.607017 41 H 6.571764 4.508056 2.586576 2.254012 3.769988 42 H 8.859711 4.504208 2.586969 5.985059 6.122846 43 H 7.344878 2.553704 4.504946 5.759096 5.450229 44 H 4.190005 2.293866 6.125118 3.357583 2.075242 45 H 3.523552 3.817224 6.768095 2.732916 2.039728 46 H 4.200598 4.644571 5.473279 2.609303 5.166146 47 H 3.440334 4.394064 6.573443 3.932695 5.958969 48 H 4.593707 3.479817 4.883600 3.355279 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405329 0.000000 9 N 9.127629 11.195689 7.630029 0.000000 10 C 1.317288 1.358439 5.702908 9.877559 0.000000 11 C 2.201565 1.317425 5.651719 11.291424 2.085883 12 C 2.434166 3.601575 3.366745 10.030095 3.471991 13 C 3.305458 4.411157 2.973659 10.014690 4.294756 14 C 4.606737 5.896921 2.478148 10.049321 5.724894 15 C 5.736712 6.928920 3.180151 10.371376 6.778245 16 C 4.701734 6.426039 1.299698 8.886655 5.971581 17 C 6.024701 8.043379 2.302629 7.750565 7.337471 18 C 5.222956 7.351329 1.381473 6.858663 6.522148 19 C 8.198835 10.327640 6.489939 1.156987 9.035068 20 C 5.596427 7.832377 2.467079 5.385031 6.807957 21 C 6.495997 8.747331 3.729595 4.825977 7.662552 22 C 7.214230 9.458600 4.874457 3.504821 8.268863 23 C 7.142339 9.340827 5.087480 2.591568 8.101168 24 C 6.330260 8.485386 4.253431 3.507516 7.291736 25 C 5.505279 7.692185 2.874899 4.829069 6.604245 26 C 4.049404 4.385667 4.434308 11.357788 4.680794 27 C 4.428624 4.484348 5.199636 11.543096 4.807039 28 C 5.516950 5.070734 6.545650 12.860905 5.664444 29 C 6.207319 5.543458 7.212755 13.939282 6.343542 30 C 5.943762 5.459930 6.686794 13.796033 6.248115 31 C 4.931889 4.901222 5.360137 12.569315 5.465812 32 H 2.097562 2.150169 6.317986 9.564748 1.080791 33 H 3.230396 2.144058 6.154376 12.243352 3.145152 34 H 3.198014 4.967347 1.952882 8.165277 4.324424 35 H 5.089135 6.144593 3.317533 10.940725 6.149938 36 H 6.896248 8.937440 3.344529 7.700263 8.193639 37 H 6.861302 9.070647 4.065368 5.629682 8.054546 38 H 8.040315 10.265357 5.831506 3.484194 9.062523 39 H 6.593238 8.630362 4.893842 3.489311 7.432122 40 H 5.103886 7.182546 2.528736 5.642979 6.180286 41 H 4.215584 4.531991 4.952706 10.747935 4.598497 42 H 7.154840 6.270289 8.285655 14.942881 7.170452 43 H 6.736180 6.136517 7.440090 14.699236 7.017241 44 H 3.260698 3.963286 4.084133 10.962298 4.120352 45 H 2.510911 4.179300 2.755031 9.206310 3.738937 46 H 5.626183 6.940570 3.005881 9.654576 6.647228 47 H 6.630827 7.919947 3.470573 10.541498 7.735753 48 H 6.094846 6.952461 4.187736 11.337930 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552017 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892662 3.919336 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506716 2.481796 17 C 7.231227 4.806181 4.827123 3.916586 4.667195 18 C 6.671938 4.391119 4.280197 3.673763 4.351442 19 C 10.336899 8.958734 8.936017 8.923496 9.275016 20 C 7.371751 5.364797 5.292372 4.938435 5.488193 21 C 8.350882 6.398407 6.529346 6.144767 6.774796 22 C 9.221217 7.474548 7.595011 7.342044 7.890844 23 C 9.219810 7.666259 7.631692 7.541351 7.940106 24 C 8.340993 6.828384 6.606692 6.600970 6.881494 25 C 7.374169 5.635045 5.354019 5.240926 5.571448 26 C 3.312533 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657185 29 C 4.702321 5.073126 4.347236 5.118541 5.097993 30 C 4.384542 4.384825 3.844025 4.417015 4.640888 31 C 3.694731 3.103788 2.557414 3.121951 3.619512 32 H 3.128972 4.458040 5.221410 6.626502 7.627087 33 H 1.080455 2.865655 3.583176 4.880841 5.917542 34 H 4.342247 2.648814 1.931197 2.502540 3.100597 35 H 4.928397 2.743332 2.164447 1.092082 2.154363 36 H 8.155216 5.767151 5.886469 4.952469 5.664049 37 H 8.594154 6.547870 6.815844 6.306805 7.048580 38 H 10.055219 8.333121 8.554492 8.271942 8.869216 39 H 8.588096 7.286040 6.949593 7.077639 7.224011 40 H 6.829337 5.151231 4.640704 4.617648 4.799011 41 H 3.990301 3.823665 2.730554 3.865592 3.818440 42 H 5.532895 6.119874 5.430001 6.168893 6.061751 43 H 5.036883 5.061326 4.689295 5.087905 5.351961 44 H 2.734081 1.090068 2.183940 2.822209 4.232529 45 H 3.301205 1.089484 2.177270 2.732130 4.177779 46 H 6.056036 4.216840 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718290 3.028507 2.501373 3.717410 1.398649 22 C 5.973411 4.403359 3.772168 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540556 4.933101 3.762759 2.453494 2.418333 25 C 4.158853 3.753455 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767530 10.306997 6.776825 27 C 4.879857 7.248540 6.572460 10.556401 7.393286 28 C 6.129544 8.535114 7.920946 11.893992 8.770883 29 C 6.575779 8.987952 8.559430 12.933106 9.559749 30 C 5.868211 8.213341 7.964280 12.739837 9.098859 31 C 4.528699 6.855392 6.612102 11.493210 7.768666 32 H 6.751824 7.928887 7.026120 8.816091 7.098798 33 H 5.744774 7.656022 7.228756 11.259729 8.076922 34 H 2.467274 4.218270 3.204005 7.109714 3.804240 35 H 2.119876 4.263837 4.331058 9.801467 5.703164 36 H 3.490500 1.079167 2.204084 6.596974 2.931630 37 H 4.821435 2.743460 2.723894 4.582593 2.157505 38 H 6.860558 5.068657 4.645479 2.670945 3.401847 39 H 6.182575 5.870447 4.631783 2.672999 3.401124 40 H 3.779636 4.020328 2.684835 4.592615 2.146828 41 H 4.903425 7.154518 6.304342 9.804181 6.939061 42 H 7.639337 10.053448 9.635279 13.952134 10.629981 43 H 6.507178 8.765582 8.657458 13.625005 9.866907 44 H 3.397376 5.168229 5.019727 9.875356 6.133296 45 H 2.561049 3.946381 3.543872 8.121154 4.481835 46 H 2.769888 4.798004 4.201683 8.595256 5.103354 47 H 2.685933 4.466492 4.389513 9.436541 5.581861 48 H 3.436699 5.699864 5.407989 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040427 9.082075 9.041510 7.941104 6.731932 27 C 8.716753 9.626844 9.388702 8.175459 7.089960 28 C 10.096922 11.008830 10.748984 9.515178 8.452090 29 C 10.847929 11.858867 11.725690 10.547484 9.403889 30 C 10.320623 11.430067 11.458563 10.375113 9.144422 31 C 8.965906 10.097673 10.184756 9.151959 7.891109 32 H 7.860033 8.297082 8.026001 7.273476 6.779156 33 H 9.084913 10.039313 10.093000 9.195350 8.148830 34 H 5.125473 6.013222 5.855763 4.742186 3.559132 35 H 6.797677 8.066527 8.396159 7.543707 6.170776 36 H 2.929169 4.245974 5.260096 5.269064 4.273400 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141651 1.082833 41 H 8.281427 9.077253 8.707456 7.441558 6.456959 42 H 11.924964 12.925332 12.764090 11.565624 10.443226 43 H 11.040998 12.202581 12.315038 11.278560 10.015407 44 H 7.088238 8.241797 8.554298 7.783746 6.553598 45 H 5.413118 6.510345 6.809715 6.096592 4.911550 46 H 6.457084 7.444781 7.323648 6.168420 4.938040 47 H 6.777619 7.933592 8.086901 7.122836 5.810627 48 H 7.837591 8.941640 8.944122 7.835844 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647901 6.481399 7.248872 7.254945 33 H 3.143348 3.631258 4.037484 4.053787 3.611993 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034479 4.986283 5.041552 4.089580 36 H 7.308623 8.323801 9.604948 10.027235 9.208443 37 H 8.336613 9.153001 10.518412 11.155096 10.503769 38 H 10.057320 10.647558 12.031135 12.851020 12.375818 39 H 8.167641 8.218701 9.506759 10.632039 10.600663 40 H 5.917657 6.159629 7.500082 8.501847 8.334732 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728907 3.973030 4.903433 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125769 5.418167 46 H 3.319376 3.650648 4.732869 5.439525 5.223038 47 H 4.010416 4.727007 5.639302 5.963914 5.412878 48 H 2.673590 3.195731 3.931865 4.243831 3.859680 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122777 4.159046 0.000000 34 H 4.436608 4.953907 4.925419 0.000000 35 H 2.823177 7.125536 4.807303 3.501508 0.000000 36 H 7.853483 8.734427 8.586573 5.257767 5.208231 37 H 9.127793 8.318607 9.264291 5.652865 6.806446 38 H 11.028320 9.047065 10.877812 7.035085 8.933786 39 H 9.452503 7.325547 9.465691 5.025029 8.083115 40 H 7.139403 6.425009 7.563227 2.775688 5.630874 41 H 3.363095 5.297700 4.176876 3.177367 4.518859 42 H 3.383895 8.033400 4.818166 6.932242 6.048317 43 H 2.131928 8.044207 4.130798 6.555810 4.557421 44 H 2.788376 5.156168 2.700323 3.637926 2.575057 45 H 4.093895 4.587230 3.794582 2.552580 3.023267 46 H 4.244825 7.389571 6.232607 2.674052 3.059627 47 H 4.434446 8.579525 6.846441 3.908769 2.518377 48 H 3.076388 7.890697 5.746283 3.772769 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317611 0.000000 38 H 4.709915 2.457953 0.000000 39 H 6.280774 4.949934 4.294679 0.000000 40 H 4.741725 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829054 10.120200 7.382106 5.480931 42 H 11.088649 12.237479 13.922582 11.609511 9.521072 43 H 9.711303 11.139960 13.116292 11.557295 9.248437 44 H 6.063986 7.097016 9.046745 8.298604 6.114223 45 H 4.854866 5.511823 7.326630 6.668332 4.602422 46 H 5.806276 6.889217 8.470003 6.394346 4.056827 47 H 5.354095 6.961490 8.863564 7.541153 5.151291 48 H 6.693232 8.111955 9.929913 8.103373 5.716803 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462839 5.955851 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771438 0.000000 46 H 3.491637 6.394386 6.056857 4.763875 4.403370 47 H 4.895420 6.878319 5.991857 4.922463 4.823801 48 H 3.557337 5.139910 4.555429 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939537026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000060 0.000009 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2580 465. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000116 -0.000000418 -0.000000446 2 9 0.000000040 0.000000144 -0.000000016 3 9 0.000000540 0.000000852 0.000000409 4 8 0.000000162 0.000000251 0.000000071 5 7 -0.000000155 -0.000000068 0.000000519 6 7 -0.000000420 0.000000202 0.000000511 7 7 -0.000000238 0.000000293 0.000000779 8 7 0.000000033 -0.000000202 -0.000000374 9 7 -0.000000288 -0.000000561 0.000000039 10 6 -0.000000183 0.000000272 0.000000696 11 6 -0.000000287 0.000000361 0.000000473 12 6 -0.000000057 0.000000257 0.000000139 13 6 0.000000110 -0.000000172 0.000000120 14 6 0.000000026 0.000000059 -0.000000321 15 6 0.000000321 -0.000000036 -0.000000459 16 6 -0.000000014 -0.000000150 -0.000000355 17 6 -0.000000163 -0.000000513 -0.000000435 18 6 -0.000000232 -0.000000420 -0.000000176 19 6 -0.000000748 -0.000000174 -0.000000486 20 6 -0.000000219 -0.000000379 -0.000000388 21 6 -0.000000358 -0.000000633 -0.000000105 22 6 -0.000000452 -0.000000636 -0.000000241 23 6 -0.000000098 -0.000000559 -0.000000118 24 6 -0.000000075 -0.000000265 0.000000040 25 6 -0.000000008 -0.000000213 -0.000000192 26 6 0.000000270 0.000000307 0.000000066 27 6 0.000000257 0.000000529 0.000000307 28 6 0.000000630 0.000000669 0.000000071 29 6 0.000000399 0.000000611 0.000000325 30 6 0.000000302 0.000000470 0.000000138 31 6 0.000000329 0.000000258 -0.000000056 32 1 -0.000000402 0.000000228 0.000000860 33 1 -0.000000115 0.000000283 0.000000604 34 1 0.000000120 0.000000102 -0.000000002 35 1 0.000000166 -0.000000154 -0.000000178 36 1 -0.000000319 -0.000000681 -0.000000590 37 1 -0.000000465 -0.000000791 -0.000000377 38 1 -0.000000591 -0.000000779 -0.000000341 39 1 -0.000000075 -0.000000053 -0.000000082 40 1 0.000000071 -0.000000062 -0.000000156 41 1 0.000000392 0.000000489 0.000000259 42 1 0.000000598 0.000000769 0.000000275 43 1 0.000000362 0.000000413 0.000000120 44 1 -0.000000133 -0.000000098 0.000000227 45 1 -0.000000270 -0.000000169 0.000000054 46 1 0.000000437 0.000000140 -0.000000330 47 1 0.000000447 0.000000013 -0.000000559 48 1 0.000000469 0.000000212 -0.000000319 ------------------------------------------------------------------- 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 0.000000390 RMS 0.000000070 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= 4.55D-11 DEPred=-4.51D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00160 0.00254 0.00316 0.00358 0.00788 Eigenvalues --- 0.00969 0.01019 0.01339 0.01394 0.01652 Eigenvalues --- 0.01817 0.01902 0.02015 0.02113 0.02126 Eigenvalues --- 0.02176 0.02186 0.02212 0.02216 0.02223 Eigenvalues --- 0.02231 0.02237 0.02248 0.02259 0.02264 Eigenvalues --- 0.02274 0.02285 0.02295 0.02304 0.02325 Eigenvalues --- 0.02435 0.02504 0.02542 0.03271 0.04362 Eigenvalues --- 0.04699 0.05065 0.05121 0.05406 0.05543 Eigenvalues --- 0.05617 0.05946 0.06618 0.06863 0.06954 Eigenvalues --- 0.07208 0.08315 0.08921 0.09550 0.12698 Eigenvalues --- 0.15301 0.15584 0.15759 0.15912 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16029 0.16253 0.17161 0.17472 Eigenvalues --- 0.19144 0.19309 0.20678 0.22032 0.22106 Eigenvalues --- 0.22570 0.22957 0.23216 0.23509 0.23779 Eigenvalues --- 0.24099 0.24544 0.24823 0.24973 0.24993 Eigenvalues --- 0.25030 0.25336 0.25467 0.25846 0.26680 Eigenvalues --- 0.27691 0.28992 0.29537 0.30471 0.30930 Eigenvalues --- 0.32811 0.34057 0.34104 0.34551 0.34680 Eigenvalues --- 0.34725 0.34964 0.35046 0.35221 0.35466 Eigenvalues --- 0.35533 0.35561 0.35579 0.35592 0.35644 Eigenvalues --- 0.35737 0.35959 0.36095 0.36315 0.37674 Eigenvalues --- 0.38705 0.39673 0.40442 0.42275 0.42722 Eigenvalues --- 0.43308 0.43570 0.46019 0.46095 0.46628 Eigenvalues --- 0.47033 0.47211 0.47283 0.47932 0.48037 Eigenvalues --- 0.48510 0.49185 0.50154 0.51576 0.52146 Eigenvalues --- 0.52532 0.53494 0.53969 0.55623 0.59783 Eigenvalues --- 0.64942 0.67168 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.13954644D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47958 0.52042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 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D115 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 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=-4.482126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928250 6.666791 2 9 0 -2.010744 10.807674 2.820758 3 9 0 2.349026 9.406373 -0.071944 4 8 0 1.087315 8.425775 4.448299 5 7 0 1.127521 11.186779 5.096726 6 7 0 2.119155 10.907683 5.972505 7 7 0 2.735317 12.582012 4.589416 8 7 0 -0.487346 7.382544 6.488936 9 7 0 3.761464 4.252719 11.999758 10 6 0 3.055868 11.767518 5.628263 11 6 0 1.517462 12.184102 4.282650 12 6 0 -0.104810 10.428547 5.106727 13 6 0 -0.056364 9.192569 4.169299 14 6 0 -1.346830 8.332247 4.367480 15 6 0 -1.354411 7.107835 3.441622 16 6 0 -1.471170 7.876916 5.798356 17 6 0 -2.190561 7.235636 8.031523 18 6 0 -0.870978 7.018643 7.765207 19 6 0 2.981969 4.723794 11.286250 20 6 0 0.123614 6.437369 8.684352 21 6 0 -0.112455 6.380385 10.061757 22 6 0 0.818406 5.817859 10.916931 23 6 0 2.013412 5.306410 10.402800 24 6 0 2.264291 5.366636 9.029853 25 6 0 1.324657 5.928340 8.182144 26 6 0 0.058724 9.653789 2.719806 27 6 0 1.168865 9.310355 1.952778 28 6 0 1.266866 9.753466 0.645392 29 6 0 0.295531 10.538323 0.050613 30 6 0 -0.817123 10.888809 0.804697 31 6 0 -0.912045 10.444209 2.109791 32 1 0 4.002388 11.814570 6.147873 33 1 0 0.888613 12.583484 3.500073 34 1 0 0.945323 8.005931 5.317356 35 1 0 -2.208100 8.961254 4.132518 36 1 0 -2.740503 7.011539 8.932603 37 1 0 -1.024811 6.794682 10.475518 38 1 0 0.629656 5.779517 11.983400 39 1 0 3.192133 4.971352 8.633049 40 1 0 1.514387 5.970745 7.116907 41 1 0 1.950860 8.701023 2.384542 42 1 0 0.412450 10.864240 -0.975663 43 1 0 -1.611960 11.500804 0.395486 44 1 0 -0.927147 11.085593 4.823358 45 1 0 -0.254342 10.104951 6.136242 46 1 0 -0.464698 6.500671 3.615412 47 1 0 -2.238534 6.494269 3.627258 48 1 0 -1.365803 7.414821 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468524 3.895183 5.601524 2.836410 0.000000 6 N 5.941232 5.196112 6.232346 3.089946 1.352118 7 N 7.652981 5.366704 5.653510 4.473268 2.188389 8 N 2.551934 5.244786 7.428730 2.780663 4.360991 9 N 9.344257 12.670432 13.201557 9.032718 10.132655 10 C 7.223336 5.871451 6.210232 4.053981 2.082861 11 C 6.630891 4.059546 5.231612 3.786488 1.345149 12 C 4.113022 3.000330 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847410 15 C 3.701017 3.808550 5.598560 2.951676 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320115 9.538664 5.000040 5.935843 18 C 2.540900 6.332725 8.802876 4.100831 5.337429 19 C 8.190254 11.558777 12.301859 8.003246 9.138893 20 C 3.985957 7.618188 9.510003 4.777721 6.036207 21 C 4.702077 8.696922 10.858517 6.093765 7.020719 22 C 6.074454 9.922215 11.660857 6.979737 7.924370 23 C 6.760551 10.195347 11.253560 6.785586 7.969816 24 C 6.291625 9.296972 9.958382 5.633315 7.115884 25 C 4.977298 7.979803 9.015321 4.498345 6.099988 26 C 5.268109 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648917 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827865 3.614576 2.348014 4.942613 5.155187 30 C 6.912362 2.344316 3.604249 4.792626 4.721434 31 C 5.598887 1.358205 4.058528 3.679693 3.692292 32 H 8.002582 6.945595 6.871619 4.782273 3.124723 33 H 6.827759 3.467166 4.998614 4.269093 2.134750 34 H 4.145757 4.777144 5.742488 0.975546 3.193692 35 H 2.841845 2.273529 6.216352 3.353538 4.124200 36 H 2.455348 7.231725 10.616987 6.063105 6.863541 37 H 4.426094 8.698938 11.377726 6.591579 7.270107 38 H 6.772663 10.779985 12.705968 7.999367 8.769985 39 H 7.115430 9.742449 9.805975 5.820260 7.443101 40 H 4.917227 7.367450 8.011226 3.651168 5.606943 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859713 4.504208 2.586969 5.985059 6.122848 43 H 7.344882 2.553704 4.504946 5.759096 5.450231 44 H 4.190018 2.293867 6.125118 3.357583 2.075242 45 H 3.523563 3.817224 6.768095 2.732916 2.039728 46 H 4.200593 4.644568 5.473274 2.609304 5.166145 47 H 3.440323 4.394064 6.573443 3.932696 5.958969 48 H 4.593700 3.479814 4.883601 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405325 0.000000 9 N 9.127623 11.195681 7.630029 0.000000 10 C 1.317288 1.358439 5.702904 9.877551 0.000000 11 C 2.201565 1.317425 5.651717 11.291419 2.085883 12 C 2.434166 3.601575 3.366744 10.030094 3.471991 13 C 3.305458 4.411156 2.973659 10.014690 4.294755 14 C 4.606737 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180155 10.371381 6.778244 16 C 4.701734 6.426040 1.299698 8.886655 5.971581 17 C 6.024710 8.043389 2.302629 7.750566 7.337481 18 C 5.222960 7.351332 1.381473 6.858663 6.522151 19 C 8.198830 10.327633 6.489940 1.156987 9.035061 20 C 5.596428 7.832377 2.467079 5.385031 6.807957 21 C 6.496037 8.747371 3.729600 4.825977 7.662593 22 C 7.214264 9.458634 4.874461 3.504821 8.268898 23 C 7.142335 9.340823 5.087480 2.591568 8.101162 24 C 6.330216 8.485340 4.253428 3.507516 7.291687 25 C 5.505232 7.692139 2.874894 4.829069 6.604195 26 C 4.049405 4.385667 4.434308 11.357788 4.680795 27 C 4.428624 4.484347 5.199636 11.543096 4.807038 28 C 5.516951 5.070734 6.545650 12.860904 5.664445 29 C 6.207321 5.543460 7.212755 13.939282 6.343544 30 C 5.943764 5.459932 6.686794 13.796033 6.248118 31 C 4.931890 4.901223 5.360137 12.569315 5.465814 32 H 2.097562 2.150169 6.317981 9.564737 1.080791 33 H 3.230396 2.144058 6.154375 12.243347 3.145152 34 H 3.198009 4.967342 1.952883 8.165277 4.324418 35 H 5.089133 6.144592 3.317533 10.940725 6.149937 36 H 6.896260 8.937452 3.344529 7.700266 8.193651 37 H 6.861372 9.070719 4.065377 5.629681 8.054621 38 H 8.040370 10.265415 5.831511 3.484193 9.062583 39 H 6.593163 8.630284 4.893837 3.489312 7.432037 40 H 5.103798 7.182460 2.528726 5.642978 6.180194 41 H 4.215584 4.531988 4.952705 10.747933 4.598495 42 H 7.154843 6.270291 8.285655 14.942880 7.170454 43 H 6.736183 6.136520 7.440091 14.699236 7.017243 44 H 3.260698 3.963287 4.084133 10.962297 4.120352 45 H 2.510911 4.179301 2.755029 9.206309 3.738938 46 H 5.626183 6.940568 3.005887 9.654584 6.647227 47 H 6.630826 7.919946 3.470575 10.541502 7.735752 48 H 6.094848 6.952461 4.187740 11.337937 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231237 4.806190 4.827127 3.916586 4.667190 18 C 6.671942 4.391124 4.280199 3.673764 4.351442 19 C 10.336894 8.958733 8.936017 8.923497 9.275021 20 C 7.371752 5.364800 5.292374 4.938436 5.488196 21 C 8.350918 6.398436 6.529363 6.144773 6.774793 22 C 9.221248 7.474572 7.595026 7.342050 7.890843 23 C 9.219807 7.666259 7.631693 7.541353 7.940111 24 C 8.340955 6.828359 6.606677 6.600967 6.881504 25 C 7.374129 5.635017 5.354001 5.240923 5.571459 26 C 3.312533 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665334 28 C 4.381830 4.716009 3.805715 4.764998 4.657184 29 C 4.702323 5.073127 4.347236 5.118541 5.097990 30 C 4.384544 4.384826 3.844026 4.417015 4.640886 31 C 3.694732 3.103788 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583176 4.880841 5.917542 34 H 4.342242 2.648813 1.931197 2.502541 3.100602 35 H 4.928398 2.743331 2.164446 1.092082 2.154363 36 H 8.155228 5.767161 5.886473 4.952468 5.664044 37 H 8.594220 6.547922 6.815875 6.306816 7.048574 38 H 10.055270 8.333159 8.554514 8.271950 8.869211 39 H 8.588030 7.285997 6.949566 7.077633 7.224025 40 H 6.829262 5.151176 4.640668 4.617640 4.799030 41 H 3.990299 3.823665 2.730554 3.865592 3.818440 42 H 5.532896 6.119875 5.430001 6.168893 6.061748 43 H 5.036886 5.061327 4.689296 5.087906 5.351958 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089483 2.177269 2.732129 4.177779 46 H 6.056034 4.216841 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533539 1.473743 4.228050 0.000000 21 C 4.718294 3.028503 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540555 4.933105 3.762760 2.453494 2.418334 25 C 4.158851 3.753460 2.486645 3.719286 1.397793 26 C 3.869797 6.254685 5.767532 10.306997 6.776827 27 C 4.879857 7.248540 6.572461 10.556400 7.393287 28 C 6.129544 8.535115 7.920947 11.893991 8.770884 29 C 6.575779 8.987954 8.559431 12.933106 9.559750 30 C 5.868212 8.213344 7.964282 12.739837 9.098861 31 C 4.528700 6.855396 6.612105 11.493210 7.768668 32 H 6.751823 7.928896 7.026122 8.816081 7.098797 33 H 5.744776 7.656032 7.228761 11.259725 8.076924 34 H 2.467275 4.218273 3.204007 7.109714 3.804242 35 H 2.119875 4.263837 4.331058 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821443 2.743452 2.723896 4.582591 2.157505 38 H 6.860562 5.068652 4.645479 2.670945 3.401847 39 H 6.182571 5.870453 4.631784 2.672999 3.401125 40 H 3.779631 4.020337 2.684836 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804180 6.939061 42 H 7.639337 10.053449 9.635280 13.952133 10.629982 43 H 6.507180 8.765586 8.657460 13.625006 9.866909 44 H 3.397380 5.168240 5.019733 9.875355 6.133299 45 H 2.561050 3.946391 3.543878 8.121154 4.481838 46 H 2.769888 4.798001 4.201686 8.595264 5.103359 47 H 2.685931 4.466483 4.389510 9.436545 5.581861 48 H 3.436698 5.699860 5.407989 10.257096 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082089 9.041511 7.941090 6.731916 27 C 8.716768 9.626858 9.388702 8.175443 7.089944 28 C 10.096937 11.008843 10.748984 9.515163 8.452074 29 C 10.847945 11.858880 11.725690 10.547470 9.403874 30 C 10.320640 11.430081 11.458564 10.375100 9.144408 31 C 8.965923 10.097687 10.184757 9.151946 7.891095 32 H 7.860076 8.297120 8.025994 7.273420 6.779101 33 H 9.084947 10.039341 10.092998 9.195316 8.148795 34 H 5.125489 6.013236 5.855764 4.742171 3.559113 35 H 6.797683 8.066531 8.396159 7.543703 6.170770 36 H 2.929161 4.245970 5.260100 5.269073 4.273410 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281441 9.077265 8.707455 7.441541 6.456941 42 H 11.924979 12.925346 12.764090 11.565610 10.443212 43 H 11.041015 12.202596 12.315039 11.278548 10.015394 44 H 7.088267 8.241820 8.554298 7.783723 6.553573 45 H 5.413150 6.510371 6.809715 6.096567 4.911520 46 H 6.457082 7.444781 7.323656 6.168435 4.938056 47 H 6.777607 7.933583 8.086904 7.122852 5.810644 48 H 7.837591 8.941641 8.944128 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647900 6.481399 7.248874 7.254947 33 H 3.143349 3.631258 4.037485 4.053789 3.611996 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089582 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336643 9.153028 10.518439 11.155124 10.503799 38 H 10.057342 10.647579 12.031157 12.851042 12.375841 39 H 8.167614 8.218673 9.506731 10.632012 10.600638 40 H 5.917623 6.159595 7.500050 8.501817 8.334704 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319373 3.650644 4.732864 5.439519 5.223033 47 H 4.010416 4.727007 5.639301 5.963913 5.412878 48 H 2.673590 3.195733 3.931866 4.243829 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953901 4.925416 0.000000 35 H 2.823179 7.125534 4.807304 3.501509 0.000000 36 H 7.853487 8.734439 8.586585 5.257770 5.208230 37 H 9.127823 8.318685 9.264354 5.652892 6.806457 38 H 11.028343 9.047130 10.877860 7.035105 8.933793 39 H 9.452478 7.325452 9.465632 5.025002 8.083107 40 H 7.139374 6.424910 7.563160 2.775644 5.630864 41 H 3.363095 5.297698 4.176874 3.177366 4.518859 42 H 3.383894 8.033402 4.818169 6.932242 6.048319 43 H 2.131928 8.044210 4.130802 6.555810 4.557423 44 H 2.788378 5.156168 2.700323 3.637925 2.575057 45 H 4.093895 4.587230 3.794582 2.552578 3.023264 46 H 4.244821 7.389570 6.232605 2.674057 3.059627 47 H 4.434445 8.579523 6.846441 3.908772 2.518378 48 H 3.076385 7.890698 5.746283 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317588 0.000000 38 H 4.709906 2.457951 0.000000 39 H 6.280786 4.949933 4.294680 0.000000 40 H 4.741739 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829080 10.120220 7.382076 5.480895 42 H 11.088650 12.237507 13.922604 11.609485 9.521043 43 H 9.711307 11.139990 13.116315 11.557271 9.248410 44 H 6.063998 7.097068 9.046782 8.298564 6.114174 45 H 4.854878 5.511880 7.326669 6.668289 4.602365 46 H 5.806273 6.889211 8.470000 6.394366 4.056854 47 H 5.354085 6.961468 8.863548 7.541178 5.151324 48 H 6.693226 8.111952 9.929912 8.103387 5.716818 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491634 6.394380 6.056852 4.763875 4.403371 47 H 4.895420 6.878318 5.991856 4.922463 4.823800 48 H 3.557341 5.139908 4.555424 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938541833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000025 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000182 -0.000000496 -0.000000484 2 9 0.000000132 0.000000082 -0.000000027 3 9 0.000000592 0.000000848 0.000000362 4 8 0.000000140 0.000000187 0.000000070 5 7 -0.000000325 0.000000057 0.000000324 6 7 -0.000000165 0.000000081 0.000000640 7 7 -0.000000357 0.000000201 0.000000846 8 7 0.000000144 -0.000000212 -0.000000416 9 7 -0.000000435 -0.000000451 -0.000000103 10 6 -0.000000263 0.000000348 0.000000642 11 6 -0.000000050 0.000000438 0.000000535 12 6 -0.000000246 -0.000000062 0.000000136 13 6 0.000000160 0.000000097 0.000000062 14 6 0.000000151 -0.000000078 -0.000000131 15 6 0.000000374 0.000000083 -0.000000379 16 6 -0.000000382 -0.000000024 -0.000000529 17 6 -0.000000233 -0.000000482 -0.000000540 18 6 -0.000000377 -0.000000482 0.000000114 19 6 -0.000000290 -0.000000483 -0.000000054 20 6 -0.000000159 -0.000000389 -0.000000315 21 6 -0.000000354 -0.000000597 -0.000000250 22 6 -0.000000430 -0.000000599 -0.000000256 23 6 -0.000000387 -0.000000390 -0.000000238 24 6 -0.000000144 -0.000000246 -0.000000155 25 6 -0.000000012 -0.000000278 -0.000000131 26 6 0.000000218 0.000000314 0.000000105 27 6 0.000000382 0.000000492 0.000000194 28 6 0.000000510 0.000000654 0.000000241 29 6 0.000000459 0.000000646 0.000000230 30 6 0.000000361 0.000000443 0.000000128 31 6 0.000000189 0.000000303 0.000000078 32 1 -0.000000417 0.000000247 0.000000844 33 1 -0.000000146 0.000000255 0.000000564 34 1 0.000000091 0.000000093 0.000000011 35 1 0.000000138 -0.000000098 -0.000000251 36 1 -0.000000254 -0.000000697 -0.000000579 37 1 -0.000000468 -0.000000699 -0.000000373 38 1 -0.000000539 -0.000000733 -0.000000299 39 1 -0.000000074 -0.000000129 -0.000000067 40 1 0.000000035 -0.000000100 -0.000000220 41 1 0.000000369 0.000000518 0.000000228 42 1 0.000000578 0.000000771 0.000000292 43 1 0.000000352 0.000000414 0.000000112 44 1 -0.000000152 -0.000000040 0.000000148 45 1 -0.000000228 -0.000000128 0.000000139 46 1 0.000000424 0.000000136 -0.000000345 47 1 0.000000421 -0.000000017 -0.000000560 48 1 0.000000486 0.000000204 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 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 0.000000319 RMS 0.000000046 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= -7.00D-11 DEPred=-4.48D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00285 0.00336 0.00384 0.00784 Eigenvalues --- 0.00974 0.01016 0.01296 0.01357 0.01647 Eigenvalues --- 0.01817 0.01902 0.02017 0.02113 0.02126 Eigenvalues --- 0.02176 0.02186 0.02214 0.02217 0.02221 Eigenvalues --- 0.02231 0.02237 0.02247 0.02251 0.02263 Eigenvalues --- 0.02272 0.02288 0.02294 0.02303 0.02327 Eigenvalues --- 0.02430 0.02503 0.02542 0.03282 0.04308 Eigenvalues --- 0.04675 0.04982 0.05111 0.05385 0.05512 Eigenvalues --- 0.05617 0.05945 0.06596 0.06827 0.06940 Eigenvalues --- 0.07191 0.08311 0.08906 0.09516 0.12651 Eigenvalues --- 0.14994 0.15510 0.15746 0.15899 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16016 0.16024 0.16236 0.17088 0.17459 Eigenvalues --- 0.19083 0.19149 0.20647 0.21824 0.22031 Eigenvalues --- 0.22494 0.22947 0.23159 0.23492 0.23719 Eigenvalues --- 0.24059 0.24533 0.24768 0.24965 0.24990 Eigenvalues --- 0.25015 0.25227 0.25412 0.25841 0.26553 Eigenvalues --- 0.27523 0.28960 0.29524 0.30418 0.30886 Eigenvalues --- 0.32794 0.33847 0.34044 0.34538 0.34659 Eigenvalues --- 0.34724 0.34945 0.34998 0.35141 0.35464 Eigenvalues --- 0.35532 0.35548 0.35569 0.35587 0.35636 Eigenvalues --- 0.35735 0.35930 0.36078 0.36267 0.37407 Eigenvalues --- 0.38771 0.39559 0.40065 0.42245 0.42700 Eigenvalues --- 0.43251 0.43541 0.45744 0.46093 0.46620 Eigenvalues --- 0.47010 0.47218 0.47268 0.47873 0.48028 Eigenvalues --- 0.48456 0.48985 0.49822 0.51601 0.52134 Eigenvalues --- 0.52390 0.53368 0.53952 0.55644 0.59723 Eigenvalues --- 0.64698 0.67020 1.29760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.72868369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24827924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 -0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87996 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 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0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 -0.00000 0.00000 0.00000 0.00000 0.90252 D31 3.02020 0.00000 0.00000 0.00000 0.00000 3.02020 D32 -1.14488 0.00000 0.00000 0.00000 0.00000 -1.14488 D33 3.03231 -0.00000 0.00000 0.00000 0.00000 3.03231 D34 -1.13320 0.00000 0.00000 0.00000 0.00000 -1.13319 D35 0.98491 -0.00000 0.00000 0.00000 0.00000 0.98491 D36 -1.16024 -0.00000 0.00000 0.00000 0.00000 -1.16024 D37 0.95744 0.00000 0.00000 0.00000 0.00000 0.95744 D38 3.07554 -0.00000 0.00000 0.00000 0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08537 0.00000 0.00000 0.00000 0.00000 1.08537 D41 -3.13281 -0.00000 0.00000 0.00000 0.00000 -3.13281 D42 3.12510 -0.00000 0.00000 0.00000 0.00000 3.12510 D43 -1.02828 0.00000 0.00000 0.00000 0.00000 -1.02828 D44 1.03672 -0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01570 0.00000 0.00000 0.00000 0.00000 1.01571 D46 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D47 -1.07267 -0.00000 0.00000 0.00000 0.00000 -1.07267 D48 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0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.918166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928271 6.666798 2 9 0 -2.010748 10.807662 2.820751 3 9 0 2.349038 9.406383 -0.071938 4 8 0 1.087321 8.425782 4.448303 5 7 0 1.127509 11.186789 5.096724 6 7 0 2.119145 10.907700 5.972505 7 7 0 2.735295 12.582035 4.589418 8 7 0 -0.487344 7.382539 6.488934 9 7 0 3.761454 4.252685 11.999749 10 6 0 3.055851 11.767543 5.628264 11 6 0 1.517443 12.184116 4.282650 12 6 0 -0.104816 10.428549 5.106725 13 6 0 -0.056362 9.192570 4.169300 14 6 0 -1.346824 8.332242 4.367479 15 6 0 -1.354396 7.107827 3.441626 16 6 0 -1.471166 7.876917 5.798356 17 6 0 -2.190553 7.235658 8.031531 18 6 0 -0.870974 7.018648 7.765210 19 6 0 2.981961 4.723767 11.286243 20 6 0 0.123616 6.437367 8.684352 21 6 0 -0.112437 6.380412 10.061761 22 6 0 0.818420 5.817879 10.916933 23 6 0 2.013407 5.306392 10.402796 24 6 0 2.264271 5.366589 9.029845 25 6 0 1.324640 5.928302 8.182138 26 6 0 0.058727 9.653789 2.719806 27 6 0 1.168872 9.310361 1.952781 28 6 0 1.266874 9.753470 0.645395 29 6 0 0.295536 10.538321 0.050612 30 6 0 -0.817122 10.888800 0.804693 31 6 0 -0.912045 10.444202 2.109787 32 1 0 4.002371 11.814603 6.147876 33 1 0 0.888592 12.583494 3.500073 34 1 0 0.945328 8.005936 5.317359 35 1 0 -2.208097 8.961243 4.132512 36 1 0 -2.740494 7.011570 8.932614 37 1 0 -1.024778 6.794739 10.475526 38 1 0 0.629683 5.779560 11.983405 39 1 0 3.192099 4.971275 8.633036 40 1 0 1.514357 5.970684 7.116897 41 1 0 1.950870 8.701034 2.384548 42 1 0 0.412455 10.864237 -0.975664 43 1 0 -1.611963 11.500790 0.395479 44 1 0 -0.927158 11.085590 4.823353 45 1 0 -0.254348 10.104955 6.136241 46 1 0 -0.464681 6.500667 3.615421 47 1 0 -2.238518 6.494258 3.627260 48 1 0 -1.365785 7.414809 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233239 4.794381 0.000000 5 N 5.468504 3.895183 5.601521 2.836411 0.000000 6 N 5.941214 5.196111 6.232342 3.089947 1.352118 7 N 7.652960 5.366703 5.653512 4.473274 2.188389 8 N 2.551933 5.244788 7.428731 2.780665 4.361000 9 N 9.344257 12.670440 13.201558 9.032722 10.132681 10 C 7.223317 5.871450 6.210230 4.053984 2.082861 11 C 6.630870 4.059546 5.231614 3.786493 1.345149 12 C 4.113002 3.000330 5.821063 2.421939 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701030 3.808551 5.598564 2.951675 5.053429 16 C 1.736377 4.212665 7.168931 2.944444 4.266223 17 C 1.719250 6.320108 9.538665 5.000037 5.935829 18 C 2.540900 6.332723 8.802877 4.100831 5.337429 19 C 8.190254 11.558783 12.301860 8.003249 9.138916 20 C 3.985956 7.618189 9.510004 4.777722 6.036215 21 C 4.702078 8.696916 10.858509 6.093756 7.020707 22 C 6.074455 9.922212 11.660850 6.979730 7.924365 23 C 6.760551 10.195352 11.253560 6.785589 7.969836 24 C 6.291623 9.296984 9.958392 5.633329 7.115926 25 C 4.977296 7.979814 9.015332 4.498361 6.100027 26 C 5.268104 2.371569 3.619470 2.356631 3.023595 27 C 6.426087 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032010 4.678478 29 C 7.827861 3.614576 2.348014 4.942614 5.155185 30 C 6.912355 2.344316 3.604249 4.792626 4.721432 31 C 5.598880 1.358205 4.058528 3.679693 3.692291 32 H 8.002564 6.945595 6.871616 4.782277 3.124724 33 H 6.827737 3.467165 4.998619 4.269098 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193697 35 H 2.841844 2.273527 6.216351 3.353538 4.124200 36 H 2.455349 7.231716 10.616987 6.063102 6.863524 37 H 4.426097 8.698923 11.377711 6.591561 7.270073 38 H 6.772665 10.779977 12.705956 7.999355 8.769968 39 H 7.115428 9.742468 9.805993 5.820283 7.443161 40 H 4.917223 7.367468 8.011246 3.651200 5.607005 41 H 6.571764 4.508057 2.586576 2.254011 3.769987 42 H 8.859710 4.504208 2.586969 5.985059 6.122846 43 H 7.344874 2.553704 4.504946 5.759096 5.450230 44 H 4.189994 2.293867 6.125117 3.357583 2.075242 45 H 3.523541 3.817225 6.768094 2.732916 2.039728 46 H 4.200604 4.644570 5.473282 2.609304 5.166147 47 H 3.440343 4.394063 6.573447 3.932696 5.958969 48 H 4.593712 3.479817 4.883603 3.355280 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414436 6.405336 0.000000 9 N 9.127655 11.195718 7.630029 0.000000 10 C 1.317288 1.358439 5.702915 9.877590 0.000000 11 C 2.201566 1.317425 5.651726 11.291448 2.085883 12 C 2.434166 3.601575 3.366750 10.030110 3.471992 13 C 3.305458 4.411159 2.973662 10.014695 4.294756 14 C 4.606738 5.896922 2.478148 10.049320 5.724895 15 C 5.736713 6.928922 3.180147 10.371366 6.778246 16 C 4.701734 6.426039 1.299698 8.886655 5.971581 17 C 6.024698 8.043374 2.302629 7.750566 7.337467 18 C 5.222961 7.351333 1.381473 6.858663 6.522154 19 C 8.198859 10.327667 6.489939 1.156987 9.035096 20 C 5.596439 7.832388 2.467079 5.385031 6.807970 21 C 6.496023 8.747357 3.729598 4.825977 7.662579 22 C 7.214259 9.458629 4.874459 3.504821 8.268894 23 C 7.142360 9.340850 5.087480 2.591568 8.101192 24 C 6.330269 8.485395 4.253429 3.507516 7.291746 25 C 5.505282 7.692188 2.874896 4.829069 6.604249 26 C 4.049403 4.385669 4.434310 11.357793 4.680795 27 C 4.428622 4.484349 5.199638 11.543099 4.807038 28 C 5.516948 5.070736 6.545651 12.860907 5.664443 29 C 6.207318 5.543460 7.212756 13.939285 6.343542 30 C 5.943762 5.459932 6.686795 13.796038 6.248116 31 C 4.931889 4.901223 5.360138 12.569321 5.465813 32 H 2.097562 2.150169 6.317994 9.564782 1.080791 33 H 3.230396 2.144058 6.154382 12.243374 3.145152 34 H 3.198015 4.967350 1.952885 8.165280 4.324426 35 H 5.089135 6.144593 3.317534 10.940726 6.149938 36 H 6.896243 8.937433 3.344529 7.700265 8.193633 37 H 6.861334 9.070679 4.065373 5.629681 8.054580 38 H 8.040351 10.265394 5.831509 3.484193 9.062563 39 H 6.593239 8.630365 4.893839 3.489311 7.432124 40 H 5.103874 7.182535 2.528730 5.642979 6.180275 41 H 4.215581 4.531991 4.952707 10.747935 4.598494 42 H 7.154840 6.270291 8.285656 14.942883 7.170451 43 H 6.736181 6.136519 7.440092 14.699242 7.017242 44 H 3.260698 3.963286 4.084138 10.962314 4.120352 45 H 2.510912 4.179301 2.755037 9.206327 3.738938 46 H 5.626184 6.940573 3.005876 9.654563 6.647230 47 H 6.630827 7.919949 3.470567 10.541484 7.735754 48 H 6.094847 6.952464 4.187733 11.337920 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975918 2.527140 1.506715 2.481796 17 C 7.231223 4.806177 4.827122 3.916586 4.667197 18 C 6.671943 4.391123 4.280199 3.673763 4.351440 19 C 10.336921 8.958748 8.936022 8.923495 9.275007 20 C 7.371761 5.364804 5.292375 4.938435 5.488188 21 C 8.350905 6.398425 6.529355 6.144770 6.774790 22 C 9.221243 7.474567 7.595021 7.342047 7.890837 23 C 9.219829 7.666272 7.631697 7.541351 7.940098 24 C 8.341000 6.828388 6.606691 6.600967 6.881486 25 C 7.374171 5.635045 5.354016 5.240923 5.571442 26 C 3.312536 2.514833 1.525451 2.537103 2.999978 27 C 3.715947 3.580501 2.535355 3.621631 3.665337 28 C 4.381832 4.716008 3.805715 4.764999 4.657187 29 C 4.702324 5.073127 4.347236 5.118542 5.097994 30 C 4.384545 4.384826 3.844026 4.417015 4.640888 31 C 3.694733 3.103788 2.557414 3.121951 3.619512 32 H 3.128973 4.458041 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583178 4.880842 5.917545 34 H 4.342250 2.648815 1.931197 2.502541 3.100598 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155209 5.767145 5.886467 4.952469 5.664052 37 H 8.594184 6.547895 6.815858 6.306811 7.048576 38 H 10.055252 8.333145 8.554504 8.271946 8.869208 39 H 8.588097 7.286038 6.949588 7.077634 7.224002 40 H 6.829327 5.151220 4.640694 4.617642 4.799006 41 H 3.990302 3.823664 2.730554 3.865593 3.818444 42 H 5.532897 6.119874 5.430001 6.168893 6.061752 43 H 5.036886 5.061327 4.689296 5.087905 5.351960 44 H 2.734080 1.090068 2.183940 2.822209 4.232529 45 H 3.301205 1.089484 2.177270 2.732130 4.177778 46 H 6.056039 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028506 2.501373 3.717409 1.398649 22 C 5.973414 4.403359 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793468 24 C 5.540555 4.933103 3.762760 2.453494 2.418333 25 C 4.158852 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254682 5.767531 10.307001 6.776828 27 C 4.879857 7.248540 6.572461 10.556403 7.393288 28 C 6.129545 8.535115 7.920948 11.893994 8.770884 29 C 6.575779 8.987952 8.559431 12.933109 9.559751 30 C 5.868210 8.213340 7.964282 12.739842 9.098862 31 C 4.528698 6.855391 6.612103 11.493215 7.768669 32 H 6.751825 7.928884 7.026125 8.816122 7.098811 33 H 5.744774 7.656017 7.228760 11.259748 8.076931 34 H 2.467275 4.218271 3.204007 7.109717 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204084 6.596977 2.931632 37 H 4.821441 2.743457 2.723895 4.582592 2.157505 38 H 6.860561 5.068655 4.645479 2.670945 3.401847 39 H 6.182572 5.870450 4.631784 2.672999 3.401125 40 H 3.779632 4.020333 2.684836 4.592615 2.146828 41 H 4.903426 7.154518 6.304344 9.804182 6.939062 42 H 7.639337 10.053447 9.635280 13.952136 10.629982 43 H 6.507178 8.765581 8.657459 13.625011 9.866909 44 H 3.397375 5.168225 5.019730 9.875370 6.133303 45 H 2.561048 3.946376 3.543876 8.121170 4.481844 46 H 2.769888 4.798007 4.201681 8.595244 5.103348 47 H 2.685933 4.466495 4.389509 9.436528 5.581854 48 H 3.436699 5.699866 5.407987 10.257081 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040436 9.082083 9.041514 7.941102 6.731929 27 C 8.716760 9.626851 9.388704 8.175455 7.089956 28 C 10.096929 11.008837 10.748986 9.515174 8.452085 29 C 10.847937 11.858874 11.725693 10.547480 9.403884 30 C 10.320633 11.430077 11.458567 10.375111 9.144419 31 C 8.965916 10.097682 10.184761 9.151958 7.891106 32 H 7.860062 8.297117 8.026028 7.273487 6.779160 33 H 9.084934 10.039336 10.093017 9.195356 8.148831 34 H 5.125480 6.013229 5.855766 4.742184 3.559129 35 H 6.797682 8.066531 8.396160 7.543705 6.170773 36 H 2.929166 4.245973 5.260099 5.269069 4.273406 37 H 1.084082 2.132247 3.383938 3.866194 3.395602 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389316 2.141651 1.082833 41 H 8.281433 9.077258 8.707457 7.441553 6.456954 42 H 11.924972 12.925340 12.764092 11.565620 10.443222 43 H 11.041008 12.202591 12.315042 11.278558 10.015404 44 H 7.088256 8.241816 8.554310 7.783749 6.553598 45 H 5.413138 6.510367 6.809729 6.096597 4.911551 46 H 6.457076 7.444771 7.323638 6.168411 4.938033 47 H 6.777609 7.933580 8.086889 7.122827 5.810620 48 H 7.837587 8.941634 8.944115 7.835836 6.553233 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647899 6.481397 7.248872 7.254945 33 H 3.143352 3.631263 4.037489 4.053792 3.611997 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759320 4.034480 4.986284 5.041553 4.089580 36 H 7.308622 8.323800 9.604948 10.027233 9.208441 37 H 8.336627 9.153013 10.518424 11.155109 10.503784 38 H 10.057332 10.647568 12.031145 12.851031 12.375831 39 H 8.167634 8.218693 9.506750 10.632030 10.600657 40 H 5.917646 6.159618 7.500071 8.501836 8.334722 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024980 45 H 3.460288 4.489796 5.708506 6.125770 5.418167 46 H 3.319377 3.650650 4.732871 5.439526 5.223038 47 H 4.010417 4.727010 5.639304 5.963915 5.412879 48 H 2.673592 3.195734 3.931868 4.243833 3.859680 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953909 4.925422 0.000000 35 H 2.823177 7.125536 4.807303 3.501509 0.000000 36 H 7.853481 8.734421 8.586565 5.257767 5.208230 37 H 9.127808 8.318643 9.264319 5.652876 6.806454 38 H 11.028334 9.047108 10.877843 7.035094 8.933792 39 H 9.452497 7.325551 9.465692 5.025023 8.083111 40 H 7.139393 6.424998 7.563217 2.775677 5.630867 41 H 3.363095 5.297697 4.176879 3.177366 4.518860 42 H 3.383894 8.033399 4.818171 6.932242 6.048317 43 H 2.131928 8.044208 4.130802 6.555810 4.557421 44 H 2.788377 5.156168 2.700321 3.637927 2.575056 45 H 4.093896 4.587231 3.794581 2.552581 3.023267 46 H 4.244825 7.389573 6.232611 2.674052 3.059627 47 H 4.434446 8.579526 6.846443 3.908769 2.518377 48 H 3.076388 7.890698 5.746287 3.772769 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317601 0.000000 38 H 4.709911 2.457952 0.000000 39 H 6.280781 4.949934 4.294679 0.000000 40 H 4.741733 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829064 10.120208 7.382097 5.480920 42 H 11.088648 12.237492 13.922593 11.609502 9.521061 43 H 9.711301 11.139976 13.116306 11.557288 9.248427 44 H 6.063980 7.097041 9.046770 8.298602 6.114213 45 H 4.854859 5.511850 7.326656 6.668332 4.602413 46 H 5.806280 6.889211 8.469993 6.394336 4.056822 47 H 5.354099 6.961480 8.863550 7.541145 5.151288 48 H 6.693234 8.111953 9.929907 8.103364 5.716796 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491641 6.394387 6.056857 4.763874 4.403370 47 H 4.895423 6.878320 5.991857 4.922462 4.823800 48 H 3.557341 5.139912 4.555428 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935598234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000000 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000344 -0.000000413 -0.000000436 2 9 0.000000063 0.000000122 -0.000000007 3 9 0.000000601 0.000000836 0.000000365 4 8 0.000000150 0.000000238 0.000000083 5 7 -0.000000104 0.000000135 0.000000611 6 7 -0.000000455 0.000000107 0.000000348 7 7 -0.000000095 0.000000415 0.000000788 8 7 -0.000000058 -0.000000182 -0.000000255 9 7 -0.000000400 -0.000000465 -0.000000069 10 6 -0.000000356 0.000000239 0.000000725 11 6 -0.000000353 0.000000034 0.000000553 12 6 -0.000000003 0.000000173 0.000000189 13 6 0.000000028 0.000000002 0.000000029 14 6 0.000000134 0.000000050 -0.000000336 15 6 0.000000369 0.000000066 -0.000000390 16 6 0.000000347 -0.000000372 -0.000000008 17 6 -0.000000229 -0.000000583 -0.000000454 18 6 -0.000000022 -0.000000282 -0.000000623 19 6 -0.000000457 -0.000000381 -0.000000216 20 6 -0.000000226 -0.000000413 -0.000000240 21 6 -0.000000404 -0.000000605 -0.000000269 22 6 -0.000000474 -0.000000618 -0.000000263 23 6 -0.000000200 -0.000000496 -0.000000108 24 6 -0.000000074 -0.000000254 -0.000000049 25 6 -0.000000145 -0.000000156 -0.000000303 26 6 0.000000252 0.000000285 0.000000105 27 6 0.000000310 0.000000495 0.000000246 28 6 0.000000486 0.000000685 0.000000198 29 6 0.000000481 0.000000615 0.000000271 30 6 0.000000336 0.000000451 0.000000161 31 6 0.000000318 0.000000262 -0.000000001 32 1 -0.000000378 0.000000250 0.000000850 33 1 -0.000000138 0.000000323 0.000000530 34 1 0.000000040 0.000000060 -0.000000005 35 1 0.000000123 -0.000000090 -0.000000261 36 1 -0.000000330 -0.000000690 -0.000000553 37 1 -0.000000453 -0.000000785 -0.000000393 38 1 -0.000000579 -0.000000788 -0.000000289 39 1 -0.000000034 -0.000000058 -0.000000078 40 1 0.000000049 -0.000000042 -0.000000105 41 1 0.000000371 0.000000497 0.000000225 42 1 0.000000581 0.000000769 0.000000283 43 1 0.000000356 0.000000421 0.000000116 44 1 -0.000000174 -0.000000053 0.000000188 45 1 -0.000000229 -0.000000157 0.000000070 46 1 0.000000420 0.000000152 -0.000000325 47 1 0.000000425 -0.000000013 -0.000000557 48 1 0.000000476 0.000000214 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 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 0.000000335 RMS 0.000000076 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= -4.55D-12 DEPred=-7.92D-12 R= 5.74D-01 Trust test= 5.74D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00142 0.00260 0.00324 0.00359 0.00787 Eigenvalues --- 0.00963 0.01023 0.01339 0.01411 0.01652 Eigenvalues --- 0.01818 0.01901 0.02008 0.02114 0.02126 Eigenvalues --- 0.02176 0.02187 0.02212 0.02216 0.02225 Eigenvalues --- 0.02230 0.02237 0.02248 0.02261 0.02264 Eigenvalues --- 0.02276 0.02293 0.02295 0.02303 0.02329 Eigenvalues --- 0.02433 0.02504 0.02543 0.03283 0.04365 Eigenvalues --- 0.04696 0.05088 0.05118 0.05403 0.05547 Eigenvalues --- 0.05618 0.05943 0.06614 0.06857 0.06953 Eigenvalues --- 0.07222 0.08314 0.08927 0.09554 0.12693 Eigenvalues --- 0.15318 0.15592 0.15772 0.15919 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16017 0.16027 0.16287 0.17186 0.17544 Eigenvalues --- 0.19197 0.19272 0.20696 0.22034 0.22138 Eigenvalues --- 0.22624 0.22949 0.23205 0.23516 0.23806 Eigenvalues --- 0.24088 0.24562 0.24848 0.24969 0.24993 Eigenvalues --- 0.25056 0.25372 0.25498 0.25847 0.26701 Eigenvalues --- 0.27707 0.29042 0.29522 0.30467 0.30911 Eigenvalues --- 0.32806 0.33970 0.34137 0.34547 0.34677 Eigenvalues --- 0.34724 0.34962 0.35054 0.35175 0.35469 Eigenvalues --- 0.35533 0.35555 0.35576 0.35590 0.35647 Eigenvalues --- 0.35748 0.35944 0.36087 0.36315 0.37457 Eigenvalues --- 0.38764 0.39626 0.40292 0.42258 0.42733 Eigenvalues --- 0.43367 0.43689 0.46082 0.46115 0.46620 Eigenvalues --- 0.47021 0.47220 0.47284 0.47927 0.48059 Eigenvalues --- 0.48496 0.49127 0.49919 0.51641 0.52271 Eigenvalues --- 0.52514 0.53600 0.53943 0.55644 0.59767 Eigenvalues --- 0.64919 0.67170 1.30013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.50469973D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.22701 0.77299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.821127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928264 6.666797 2 9 0 -2.010746 10.807668 2.820754 3 9 0 2.349031 9.406375 -0.071941 4 8 0 1.087318 8.425779 4.448302 5 7 0 1.127516 11.186785 5.096723 6 7 0 2.119151 10.907693 5.972504 7 7 0 2.735307 12.582024 4.589414 8 7 0 -0.487345 7.382543 6.488936 9 7 0 3.761458 4.252697 11.999752 10 6 0 3.055860 11.767531 5.628262 11 6 0 1.517454 12.184110 4.282648 12 6 0 -0.104812 10.428549 5.106726 13 6 0 -0.056363 9.192570 4.169300 14 6 0 -1.346827 8.332246 4.367481 15 6 0 -1.354405 7.107832 3.441626 16 6 0 -1.471168 7.876919 5.798358 17 6 0 -2.190557 7.235649 8.031528 18 6 0 -0.870976 7.018647 7.765210 19 6 0 2.981964 4.723777 11.286245 20 6 0 0.123615 6.437368 8.684353 21 6 0 -0.112450 6.380390 10.061759 22 6 0 0.818409 5.817859 10.916931 23 6 0 2.013409 5.306399 10.402798 24 6 0 2.264284 5.366620 9.029850 25 6 0 1.324652 5.928329 8.182142 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168868 9.310357 1.952780 28 6 0 1.266869 9.753466 0.645393 29 6 0 0.295533 10.538319 0.050612 30 6 0 -0.817123 10.888802 0.804693 31 6 0 -0.912045 10.444204 2.109788 32 1 0 4.002381 11.814587 6.147872 33 1 0 0.888604 12.583489 3.500071 34 1 0 0.945326 8.005935 5.317358 35 1 0 -2.208098 8.961250 4.132516 36 1 0 -2.740499 7.011557 8.932610 37 1 0 -1.024801 6.794695 10.475522 38 1 0 0.629663 5.779522 11.983401 39 1 0 3.192122 4.971327 8.633044 40 1 0 1.514378 5.970729 7.116904 41 1 0 1.950865 8.701028 2.384546 42 1 0 0.412452 10.864235 -0.975665 43 1 0 -1.611962 11.500794 0.395481 44 1 0 -0.927152 11.085593 4.823355 45 1 0 -0.254344 10.104956 6.136241 46 1 0 -0.464690 6.500670 3.615418 47 1 0 -2.238527 6.494265 3.627262 48 1 0 -1.365795 7.414815 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900068 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468514 3.895184 5.601522 2.836410 0.000000 6 N 5.941223 5.196112 6.232344 3.089946 1.352118 7 N 7.652971 5.366705 5.653511 4.473271 2.188389 8 N 2.551933 5.244788 7.428730 2.780664 4.360997 9 N 9.344257 12.670438 13.201557 9.032720 10.132671 10 C 7.223327 5.871451 6.210231 4.053982 2.082861 11 C 6.630881 4.059547 5.231613 3.786490 1.345149 12 C 4.113012 3.000330 5.821063 2.421938 1.446947 13 C 4.043259 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875508 2.437282 3.847410 15 C 3.701023 3.808550 5.598562 2.951676 5.053429 16 C 1.736377 4.212667 7.168930 2.944444 4.266224 17 C 1.719250 6.320112 9.538665 5.000039 5.935837 18 C 2.540900 6.332725 8.802876 4.100831 5.337431 19 C 8.190254 11.558782 12.301859 8.003248 9.138908 20 C 3.985957 7.618189 9.510003 4.777722 6.036213 21 C 4.702078 8.696923 10.858515 6.093764 7.020721 22 C 6.074455 9.922218 11.660856 6.979737 7.924376 23 C 6.760551 10.195351 11.253559 6.785588 7.969829 24 C 6.291624 9.296976 9.958383 5.633319 7.115901 25 C 4.977297 7.979807 9.015323 4.498350 6.100003 26 C 5.268107 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648917 3.661567 28 C 7.587669 4.072628 1.343918 4.032010 4.678479 29 C 7.827863 3.614576 2.348014 4.942613 5.155187 30 C 6.912358 2.344316 3.604249 4.792626 4.721434 31 C 5.598884 1.358205 4.058528 3.679693 3.692292 32 H 8.002573 6.945596 6.871618 4.782275 3.124723 33 H 6.827748 3.467166 4.998617 4.269096 2.134750 34 H 4.145755 4.777144 5.742488 0.975546 3.193694 35 H 2.841844 2.273528 6.216352 3.353538 4.124200 36 H 2.455348 7.231721 10.616987 6.063104 6.863534 37 H 4.426096 8.698938 11.377724 6.591576 7.270103 38 H 6.772664 10.779987 12.705966 7.999365 8.769988 39 H 7.115429 9.742455 9.805978 5.820267 7.443123 40 H 4.917226 7.367454 8.011230 3.651176 5.606963 41 H 6.571763 4.508057 2.586576 2.254011 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122847 43 H 7.344878 2.553704 4.504946 5.759096 5.450232 44 H 4.190006 2.293868 6.125118 3.357583 2.075242 45 H 3.523552 3.817225 6.768094 2.732916 2.039728 46 H 4.200599 4.644568 5.473278 2.609305 5.166146 47 H 3.440332 4.394063 6.573445 3.932696 5.958969 48 H 4.593706 3.479814 4.883603 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127643 11.195703 7.630029 0.000000 10 C 1.317289 1.358439 5.702910 9.877575 0.000000 11 C 2.201566 1.317425 5.651722 11.291437 2.085883 12 C 2.434166 3.601575 3.366748 10.030105 3.471992 13 C 3.305458 4.411158 2.973661 10.014693 4.294756 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180151 10.371372 6.778246 16 C 4.701735 6.426040 1.299698 8.886655 5.971581 17 C 6.024705 8.043383 2.302629 7.750567 7.337475 18 C 5.222962 7.351334 1.381473 6.858663 6.522154 19 C 8.198848 10.327654 6.489940 1.156987 9.035082 20 C 5.596436 7.832385 2.467079 5.385031 6.807966 21 C 6.496039 8.747373 3.729600 4.825977 7.662596 22 C 7.214271 9.458641 4.874461 3.504821 8.268906 23 C 7.142351 9.340839 5.087480 2.591568 8.101181 24 C 6.330239 8.485363 4.253428 3.507516 7.291712 25 C 5.505252 7.692158 2.874894 4.829069 6.604216 26 C 4.049404 4.385668 4.434309 11.357791 4.680795 27 C 4.428623 4.484348 5.199637 11.543097 4.807038 28 C 5.516950 5.070735 6.545650 12.860905 5.664444 29 C 6.207320 5.543461 7.212756 13.939284 6.343544 30 C 5.943764 5.459933 6.686795 13.796037 6.248118 31 C 4.931890 4.901224 5.360138 12.569319 5.465814 32 H 2.097562 2.150169 6.317988 9.564764 1.080791 33 H 3.230396 2.144058 6.154379 12.243364 3.145152 34 H 3.198012 4.967346 1.952884 8.165279 4.324422 35 H 5.089134 6.144593 3.317533 10.940726 6.149938 36 H 6.896253 8.937444 3.344529 7.700267 8.193643 37 H 6.861367 9.070714 4.065377 5.629681 8.054616 38 H 8.040373 10.265418 5.831511 3.484193 9.062587 39 H 6.593192 8.630315 4.893837 3.489312 7.432071 40 H 5.103823 7.182485 2.528726 5.642978 6.180222 41 H 4.215582 4.531989 4.952706 10.747934 4.598494 42 H 7.154842 6.270292 8.285656 14.942882 7.170453 43 H 6.736183 6.136521 7.440091 14.699240 7.017244 44 H 3.260698 3.963286 4.084137 10.962308 4.120352 45 H 2.510912 4.179301 2.755034 9.206321 3.738938 46 H 5.626184 6.940571 3.005881 9.654572 6.647229 47 H 6.630827 7.919948 3.470570 10.541491 7.735753 48 H 6.094847 6.952463 4.187736 11.337927 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975920 2.527141 1.506715 2.481796 17 C 7.231231 4.806185 4.827125 3.916586 4.667193 18 C 6.671944 4.391125 4.280200 3.673764 4.351441 19 C 10.336911 8.958743 8.936020 8.923496 9.275013 20 C 7.371759 5.364804 5.292375 4.938435 5.488191 21 C 8.350920 6.398438 6.529363 6.144773 6.774790 22 C 9.221254 7.474576 7.595027 7.342049 7.890839 23 C 9.219821 7.666268 7.631696 7.541352 7.940103 24 C 8.340974 6.828371 6.606682 6.600966 6.881495 25 C 7.374145 5.635028 5.354006 5.240922 5.571451 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580502 2.535355 3.621630 3.665336 28 C 4.381831 4.716009 3.805715 4.764999 4.657185 29 C 4.702324 5.073127 4.347236 5.118541 5.097991 30 C 4.384545 4.384826 3.844026 4.417015 4.640886 31 C 3.694733 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583177 4.880842 5.917544 34 H 4.342246 2.648814 1.931197 2.502541 3.100600 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155220 5.767154 5.886470 4.952469 5.664047 37 H 8.594215 6.547920 6.815873 6.306816 7.048573 38 H 10.055273 8.333161 8.554514 8.271950 8.869208 39 H 8.588055 7.286012 6.949573 7.077631 7.224014 40 H 6.829283 5.151190 4.640674 4.617639 4.799019 41 H 3.990300 3.823664 2.730554 3.865593 3.818442 42 H 5.532897 6.119874 5.430001 6.168893 6.061750 43 H 5.036887 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718295 3.028504 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540555 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753460 2.486645 3.719286 1.397793 26 C 3.869796 6.254684 5.767532 10.306999 6.776828 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129545 8.535115 7.920948 11.893992 8.770884 29 C 6.575779 8.987953 8.559431 12.933108 9.559751 30 C 5.868211 8.213342 7.964283 12.739840 9.098862 31 C 4.528699 6.855394 6.612105 11.493214 7.768670 32 H 6.751824 7.928891 7.026125 8.816106 7.098806 33 H 5.744775 7.656025 7.228762 11.259740 8.076929 34 H 2.467275 4.218272 3.204008 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821444 2.743453 2.723896 4.582591 2.157505 38 H 6.860563 5.068653 4.645480 2.670945 3.401847 39 H 6.182571 5.870453 4.631784 2.672999 3.401125 40 H 3.779630 4.020336 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639337 10.053448 9.635281 13.952135 10.629982 43 H 6.507179 8.765584 8.657460 13.625009 9.866910 44 H 3.397378 5.168233 5.019733 9.875366 6.133303 45 H 2.561049 3.946385 3.543879 8.121165 4.481844 46 H 2.769888 4.798004 4.201683 8.595252 5.103353 47 H 2.685932 4.466488 4.389509 9.436534 5.581856 48 H 3.436698 5.699862 5.407988 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082089 9.041513 7.941094 6.731920 27 C 8.716767 9.626857 9.388703 8.175446 7.089946 28 C 10.096936 11.008842 10.748985 9.515165 8.452077 29 C 10.847944 11.858880 11.725692 10.547472 9.403876 30 C 10.320640 11.430082 11.458567 10.375103 9.144411 31 C 8.965923 10.097688 10.184760 9.151950 7.891098 32 H 7.860079 8.297129 8.026015 7.273449 6.779124 33 H 9.084949 10.039347 10.093010 9.195333 8.148808 34 H 5.125488 6.013235 5.855766 4.742176 3.559118 35 H 6.797684 8.066532 8.396160 7.543703 6.170770 36 H 2.929162 4.245971 5.260100 5.269073 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281439 9.077264 8.707456 7.441544 6.456944 42 H 11.924979 12.925345 12.764091 11.565612 10.443214 43 H 11.041015 12.202597 12.315041 11.278551 10.015397 44 H 7.088269 8.241825 8.554307 7.783734 6.553583 45 H 5.413152 6.510376 6.809725 6.096580 4.911532 46 H 6.457078 7.444774 7.323645 6.168423 4.938045 47 H 6.777605 7.933578 8.086895 7.122840 5.810633 48 H 7.837588 8.941637 8.944120 7.835845 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481398 7.248874 7.254947 33 H 3.143351 3.631260 4.037487 4.053791 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089581 36 H 7.308624 8.323801 9.604948 10.027235 9.208444 37 H 8.336641 9.153026 10.518437 11.155123 10.503798 38 H 10.057341 10.647577 12.031155 12.851041 12.375841 39 H 8.167620 8.218678 9.506735 10.632016 10.600643 40 H 5.917629 6.159600 7.500054 8.501820 8.334707 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319375 3.650647 4.732867 5.439522 5.223035 47 H 4.010417 4.727008 5.639303 5.963914 5.412878 48 H 2.673591 3.195734 3.931867 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953905 4.925419 0.000000 35 H 2.823178 7.125535 4.807303 3.501509 0.000000 36 H 7.853484 8.734431 8.586576 5.257769 5.208230 37 H 9.127822 8.318680 9.264349 5.652889 6.806459 38 H 11.028343 9.047134 10.877863 7.035104 8.933794 39 H 9.452483 7.325491 9.465655 5.025008 8.083107 40 H 7.139378 6.424940 7.563178 2.775653 5.630863 41 H 3.363095 5.297697 4.176876 3.177366 4.518860 42 H 3.383894 8.033402 4.818171 6.932242 6.048318 43 H 2.131928 8.044210 4.130804 6.555810 4.557422 44 H 2.788378 5.156168 2.700322 3.637926 2.575057 45 H 4.093896 4.587231 3.794582 2.552580 3.023265 46 H 4.244822 7.389572 6.232608 2.674055 3.059627 47 H 4.434445 8.579524 6.846443 3.908771 2.518377 48 H 3.076386 7.890698 5.746285 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317590 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280786 4.949934 4.294680 0.000000 40 H 4.741739 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829077 10.120217 7.382081 5.480900 42 H 11.088649 12.237506 13.922603 11.609488 9.521046 43 H 9.711304 11.139989 13.116316 11.557275 9.248414 44 H 6.063990 7.097065 9.046785 8.298578 6.114186 45 H 4.854870 5.511877 7.326672 6.668306 4.602381 46 H 5.806276 6.889209 8.469994 6.394352 4.056840 47 H 5.354091 6.961469 8.863545 7.541163 5.151309 48 H 6.693230 8.111952 9.929908 8.103375 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491638 6.394382 6.056854 4.763875 4.403370 47 H 4.895422 6.878319 5.991856 4.922463 4.823800 48 H 3.557342 5.139909 4.555425 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936108270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000007 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000158 -0.000000412 -0.000000458 2 9 0.000000106 0.000000090 -0.000000017 3 9 0.000000611 0.000000848 0.000000353 4 8 0.000000136 0.000000192 0.000000105 5 7 -0.000000158 0.000000137 0.000000446 6 7 -0.000000329 0.000000103 0.000000442 7 7 -0.000000205 0.000000372 0.000000787 8 7 -0.000000036 -0.000000232 -0.000000281 9 7 -0.000000353 -0.000000502 -0.000000030 10 6 -0.000000356 0.000000223 0.000000747 11 6 -0.000000271 0.000000153 0.000000600 12 6 -0.000000087 0.000000017 0.000000165 13 6 0.000000076 0.000000116 0.000000018 14 6 0.000000162 -0.000000027 -0.000000246 15 6 0.000000379 0.000000097 -0.000000368 16 6 0.000000113 -0.000000287 -0.000000187 17 6 -0.000000240 -0.000000515 -0.000000463 18 6 -0.000000105 -0.000000348 -0.000000438 19 6 -0.000000655 -0.000000267 -0.000000383 20 6 -0.000000195 -0.000000405 -0.000000249 21 6 -0.000000363 -0.000000565 -0.000000261 22 6 -0.000000234 -0.000000646 -0.000000322 23 6 -0.000000211 -0.000000495 -0.000000075 24 6 -0.000000180 -0.000000304 0.000000070 25 6 -0.000000071 -0.000000266 -0.000000233 26 6 0.000000230 0.000000296 0.000000107 27 6 0.000000367 0.000000493 0.000000203 28 6 0.000000464 0.000000665 0.000000270 29 6 0.000000495 0.000000638 0.000000223 30 6 0.000000354 0.000000438 0.000000143 31 6 0.000000251 0.000000276 0.000000071 32 1 -0.000000384 0.000000268 0.000000847 33 1 -0.000000137 0.000000301 0.000000533 34 1 0.000000059 0.000000072 -0.000000004 35 1 0.000000114 -0.000000075 -0.000000273 36 1 -0.000000294 -0.000000685 -0.000000543 37 1 -0.000000446 -0.000000689 -0.000000380 38 1 -0.000000554 -0.000000708 -0.000000313 39 1 -0.000000107 -0.000000124 -0.000000086 40 1 0.000000009 -0.000000105 -0.000000150 41 1 0.000000363 0.000000525 0.000000218 42 1 0.000000574 0.000000770 0.000000290 43 1 0.000000343 0.000000414 0.000000110 44 1 -0.000000173 -0.000000039 0.000000151 45 1 -0.000000222 -0.000000135 0.000000106 46 1 0.000000414 0.000000150 -0.000000335 47 1 0.000000419 -0.000000024 -0.000000561 48 1 0.000000484 0.000000201 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 RMS 0.000000357 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 0.000000061 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= 3.41D-11 DEPred=-2.82D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00291 0.00343 0.00456 0.00781 Eigenvalues --- 0.00991 0.01017 0.01273 0.01364 0.01647 Eigenvalues --- 0.01818 0.01902 0.02016 0.02113 0.02126 Eigenvalues --- 0.02176 0.02186 0.02215 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02246 0.02252 0.02264 Eigenvalues --- 0.02273 0.02289 0.02295 0.02303 0.02328 Eigenvalues --- 0.02431 0.02504 0.02543 0.03282 0.04287 Eigenvalues --- 0.04685 0.04982 0.05112 0.05388 0.05508 Eigenvalues --- 0.05618 0.05947 0.06594 0.06801 0.06938 Eigenvalues --- 0.07172 0.08312 0.08902 0.09505 0.12638 Eigenvalues --- 0.14974 0.15478 0.15737 0.15899 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16017 0.16025 0.16249 0.17064 0.17468 Eigenvalues --- 0.19100 0.19137 0.20660 0.21721 0.22029 Eigenvalues --- 0.22477 0.22956 0.23183 0.23493 0.23733 Eigenvalues --- 0.24040 0.24549 0.24779 0.24952 0.24990 Eigenvalues --- 0.25028 0.25207 0.25419 0.25839 0.26474 Eigenvalues --- 0.27554 0.28986 0.29519 0.30412 0.30869 Eigenvalues --- 0.32787 0.33757 0.34073 0.34536 0.34651 Eigenvalues --- 0.34724 0.34935 0.34994 0.35122 0.35464 Eigenvalues --- 0.35532 0.35548 0.35567 0.35585 0.35639 Eigenvalues --- 0.35739 0.35927 0.36071 0.36255 0.37271 Eigenvalues --- 0.38846 0.39575 0.40144 0.42264 0.42701 Eigenvalues --- 0.43259 0.43560 0.45667 0.46094 0.46599 Eigenvalues --- 0.47010 0.47231 0.47271 0.47863 0.48054 Eigenvalues --- 0.48431 0.48913 0.49818 0.51670 0.52269 Eigenvalues --- 0.52401 0.53457 0.53942 0.55659 0.59691 Eigenvalues --- 0.64598 0.67081 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.32600609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06032231D-03 Skip linear search -- no minimum in search direction. 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 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 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-0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.774428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973879 7.928293 6.666805 2 9 0 -2.010753 10.807649 2.820745 3 9 0 2.349050 9.406396 -0.071931 4 8 0 1.087325 8.425788 4.448307 5 7 0 1.127498 11.186798 5.096724 6 7 0 2.119133 10.907715 5.972507 7 7 0 2.735274 12.582056 4.589423 8 7 0 -0.487341 7.382531 6.488932 9 7 0 3.761445 4.252654 11.999741 10 6 0 3.055834 11.767565 5.628269 11 6 0 1.517426 12.184128 4.282652 12 6 0 -0.104824 10.428550 5.106723 13 6 0 -0.056360 9.192570 4.169299 14 6 0 -1.346819 8.332237 4.367477 15 6 0 -1.354382 7.107818 3.441628 16 6 0 -1.471162 7.876916 5.798356 17 6 0 -2.190545 7.235679 8.031538 18 6 0 -0.870969 7.018654 7.765211 19 6 0 2.981954 4.723743 11.286237 20 6 0 0.123618 6.437366 8.684352 21 6 0 -0.112419 6.380443 10.061765 22 6 0 0.818437 5.817902 10.916935 23 6 0 2.013404 5.306376 10.402792 24 6 0 2.264251 5.366541 9.029836 25 6 0 1.324623 5.928262 8.182131 26 6 0 0.058730 9.653789 2.719805 27 6 0 1.168879 9.310367 1.952784 28 6 0 1.266881 9.753476 0.645398 29 6 0 0.295541 10.538320 0.050612 30 6 0 -0.817122 10.888793 0.804689 31 6 0 -0.912046 10.444195 2.109784 32 1 0 4.002352 11.814631 6.147883 33 1 0 0.888574 12.583502 3.500074 34 1 0 0.945331 8.005939 5.317361 35 1 0 -2.208094 8.961233 4.132505 36 1 0 -2.740483 7.011601 8.932626 37 1 0 -1.024744 6.794800 10.475534 38 1 0 0.629712 5.779608 11.983410 39 1 0 3.192064 4.971196 8.633023 40 1 0 1.514327 5.970620 7.116887 41 1 0 1.950880 8.701046 2.384554 42 1 0 0.412461 10.864237 -0.975664 43 1 0 -1.611965 11.500777 0.395473 44 1 0 -0.927168 11.085586 4.823348 45 1 0 -0.254356 10.104958 6.136239 46 1 0 -0.464665 6.500663 3.615429 47 1 0 -2.238502 6.494246 3.627260 48 1 0 -1.365767 7.414797 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900050 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654311 4.233238 4.794381 0.000000 5 N 5.468482 3.895183 5.601519 2.836412 0.000000 6 N 5.941194 5.196111 6.232339 3.089947 1.352118 7 N 7.652938 5.366704 5.653513 4.473278 2.188389 8 N 2.551934 5.244789 7.428732 2.780667 4.361008 9 N 9.344255 12.670446 13.201560 9.032725 10.132703 10 C 7.223296 5.871450 6.210229 4.053987 2.082861 11 C 6.630848 4.059546 5.231615 3.786496 1.345149 12 C 4.112982 3.000330 5.821062 2.421939 1.446947 13 C 4.043247 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993469 5.875510 2.437282 3.847410 15 C 3.701043 3.808552 5.598568 2.951674 5.053428 16 C 1.736377 4.212662 7.168933 2.944443 4.266220 17 C 1.719250 6.320100 9.538666 5.000033 5.935813 18 C 2.540899 6.332720 8.802877 4.100829 5.337426 19 C 8.190253 11.558789 12.301861 8.003252 9.138936 20 C 3.985956 7.618189 9.510004 4.777723 6.036220 21 C 4.702079 8.696908 10.858500 6.093745 7.020689 22 C 6.074455 9.922207 11.660842 6.979722 7.924356 23 C 6.760550 10.195356 11.253561 6.785591 7.969852 24 C 6.291621 9.296996 9.958403 5.633344 7.115966 25 C 4.977294 7.979826 9.015343 4.498377 6.100065 26 C 5.268098 2.371569 3.619470 2.356631 3.023594 27 C 6.426085 3.620120 2.345527 2.648917 3.661565 28 C 7.587667 4.072628 1.343918 4.032011 4.678476 29 C 7.827858 3.614576 2.348014 4.942614 5.155184 30 C 6.912349 2.344316 3.604249 4.792626 4.721431 31 C 5.598872 1.358205 4.058528 3.679693 3.692290 32 H 8.002544 6.945595 6.871615 4.782280 3.124724 33 H 6.827716 3.467165 4.998621 4.269102 2.134750 34 H 4.145749 4.777144 5.742489 0.975546 3.193701 35 H 2.841842 2.273524 6.216351 3.353538 4.124200 36 H 2.455349 7.231706 10.616988 6.063098 6.863503 37 H 4.426098 8.698906 11.377694 6.591541 7.270033 38 H 6.772666 10.779967 12.705942 7.999341 8.769945 39 H 7.115426 9.742487 9.806013 5.820307 7.443221 40 H 4.917220 7.367488 8.011269 3.651233 5.607067 41 H 6.571763 4.508056 2.586576 2.254012 3.769985 42 H 8.859707 4.504208 2.586969 5.985059 6.122844 43 H 7.344867 2.553704 4.504946 5.759096 5.450230 44 H 4.189972 2.293866 6.125115 3.357583 2.075242 45 H 3.523517 3.817225 6.768094 2.732917 2.039728 46 H 4.200616 4.644571 5.473290 2.609304 5.166147 47 H 3.440364 4.394062 6.573451 3.932696 5.958969 48 H 4.593724 3.479818 4.883606 3.355277 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414445 6.405345 0.000000 9 N 9.127682 11.195748 7.630028 0.000000 10 C 1.317288 1.358439 5.702924 9.877622 0.000000 11 C 2.201565 1.317425 5.651734 11.291473 2.085883 12 C 2.434166 3.601575 3.366757 10.030125 3.471992 13 C 3.305457 4.411161 2.973665 10.014700 4.294757 14 C 4.606738 5.896924 2.478147 10.049318 5.724895 15 C 5.736712 6.928925 3.180140 10.371352 6.778247 16 C 4.701732 6.426038 1.299698 8.886654 5.971580 17 C 6.024681 8.043357 2.302629 7.750565 7.337450 18 C 5.222959 7.351331 1.381473 6.858662 6.522151 19 C 8.198884 10.327694 6.489938 1.156987 9.035125 20 C 5.596446 7.832395 2.467079 5.385030 6.807977 21 C 6.496003 8.747336 3.729596 4.825977 7.662558 22 C 7.214248 9.458618 4.874457 3.504821 8.268883 23 C 7.142381 9.340871 5.087479 2.591568 8.101215 24 C 6.330319 8.485446 4.253431 3.507516 7.291801 25 C 5.505329 7.692234 2.874898 4.829069 6.604299 26 C 4.049402 4.385671 4.434312 11.357797 4.680795 27 C 4.428620 4.484351 5.199639 11.543101 4.807037 28 C 5.516945 5.070737 6.545652 12.860909 5.664443 29 C 6.207316 5.543461 7.212757 13.939289 6.343542 30 C 5.943761 5.459933 6.686796 13.796043 6.248116 31 C 4.931888 4.901224 5.360140 12.569325 5.465813 32 H 2.097562 2.150169 6.318003 9.564820 1.080791 33 H 3.230396 2.144058 6.154389 12.243396 3.145152 34 H 3.198020 4.967357 1.952886 8.165283 4.324432 35 H 5.089135 6.144593 3.317535 10.940727 6.149939 36 H 6.896222 8.937409 3.344529 7.700263 8.193610 37 H 6.861289 9.070632 4.065369 5.629682 8.054531 38 H 8.040325 10.265366 5.831506 3.484193 9.062533 39 H 6.593313 8.630443 4.893841 3.489310 7.432209 40 H 5.103950 7.182609 2.528734 5.642978 6.180355 41 H 4.215579 4.531993 4.952709 10.747937 4.598494 42 H 7.154837 6.270292 8.285657 14.942886 7.170450 43 H 6.736180 6.136519 7.440092 14.699247 7.017242 44 H 3.260698 3.963284 4.084144 10.962329 4.120351 45 H 2.510912 4.179300 2.755046 9.206344 3.738937 46 H 5.626183 6.940578 3.005865 9.654545 6.647232 47 H 6.630827 7.919951 3.470559 10.541467 7.735755 48 H 6.094845 6.952466 4.187726 11.337906 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382170 1.552017 0.000000 14 C 4.800851 2.546285 1.563564 0.000000 15 C 5.892667 3.919336 2.561358 1.535075 0.000000 16 C 5.457206 2.975915 2.527140 1.506715 2.481797 17 C 7.231206 4.806162 4.827116 3.916586 4.667203 18 C 6.671940 4.391120 4.280197 3.673762 4.351438 19 C 10.336943 8.958762 8.936027 8.923494 9.274994 20 C 7.371767 5.364808 5.292376 4.938434 5.488182 21 C 8.350887 6.398411 6.529346 6.144766 6.774788 22 C 9.221233 7.474560 7.595014 7.342043 7.890832 23 C 9.219847 7.666283 7.631701 7.541349 7.940087 24 C 8.341043 6.828416 6.606706 6.600967 6.881470 25 C 7.374210 5.635073 5.354031 5.240924 5.571426 26 C 3.312537 2.514832 1.525451 2.537103 2.999980 27 C 3.715949 3.580501 2.535355 3.621632 3.665341 28 C 4.381833 4.716007 3.805715 4.765000 4.657191 29 C 4.702324 5.073126 4.347236 5.118543 5.097997 30 C 4.384545 4.384825 3.844026 4.417015 4.640891 31 C 3.694734 3.103788 2.557414 3.121951 3.619514 32 H 3.128973 4.458041 5.221412 6.626503 7.627090 33 H 1.080455 2.865655 3.583180 4.880843 5.917548 34 H 4.342256 2.648819 1.931198 2.502539 3.100593 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155187 5.767128 5.886461 4.952470 5.664061 37 H 8.594141 6.547863 6.815839 6.306805 7.048579 38 H 10.055227 8.333128 8.554492 8.271942 8.869206 39 H 8.588162 7.286080 6.949611 7.077636 7.223981 40 H 6.829391 5.151267 4.640722 4.617645 4.798983 41 H 3.990304 3.823663 2.730554 3.865595 3.818447 42 H 5.532897 6.119873 5.430001 6.168894 6.061756 43 H 5.036886 5.061327 4.689296 5.087905 5.351962 44 H 2.734079 1.090068 2.183940 2.822208 4.232528 45 H 3.301204 1.089484 2.177270 2.732130 4.177778 46 H 6.056043 4.216841 2.778462 2.167588 1.091073 47 H 6.849182 4.713824 3.512336 2.172839 1.092061 48 H 5.884254 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718291 3.028508 2.501373 3.717409 1.398649 22 C 5.973412 4.403360 3.772168 2.452423 2.418870 23 C 6.320657 5.197907 4.267122 1.434582 2.793468 24 C 5.540556 4.933101 3.762759 2.453493 2.418333 25 C 4.158852 3.753455 2.486645 3.719285 1.397793 26 C 3.869796 6.254678 5.767530 10.307004 6.776828 27 C 4.879858 7.248538 6.572461 10.556405 7.393288 28 C 6.129546 8.535113 7.920947 11.893996 8.770885 29 C 6.575779 8.987949 8.559430 12.933112 9.559751 30 C 5.868209 8.213335 7.964280 12.739846 9.098862 31 C 4.528697 6.855385 6.612101 11.493220 7.768670 32 H 6.751823 7.928867 7.026123 8.816155 7.098819 33 H 5.744772 7.656001 7.228757 11.259768 8.076935 34 H 2.467274 4.218267 3.204006 7.109720 3.804243 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204084 6.596974 2.931631 37 H 4.821437 2.743462 2.723895 4.582592 2.157505 38 H 6.860559 5.068657 4.645479 2.670945 3.401847 39 H 6.182574 5.870447 4.631783 2.672999 3.401124 40 H 3.779634 4.020328 2.684835 4.592614 2.146828 41 H 4.903428 7.154518 6.304344 9.804183 6.939063 42 H 7.639337 10.053445 9.635279 13.952139 10.629983 43 H 6.507176 8.765575 8.657457 13.625015 9.866910 44 H 3.397371 5.168209 5.019727 9.875385 6.133307 45 H 2.561044 3.946358 3.543873 8.121186 4.481850 46 H 2.769888 4.798013 4.201677 8.595227 5.103338 47 H 2.685934 4.466507 4.389509 9.436512 5.581848 48 H 3.436699 5.699872 5.407985 10.257068 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040426 9.082076 9.041517 7.941115 6.731942 27 C 8.716751 9.626843 9.388706 8.175467 7.089969 28 C 10.096920 11.008829 10.748987 9.515185 8.452097 29 C 10.847929 11.858867 11.725695 10.547492 9.403896 30 C 10.320624 11.430070 11.458570 10.375123 9.144430 31 C 8.965907 10.097676 10.184764 9.151970 7.891118 32 H 7.860039 8.297104 8.026055 7.273549 6.779214 33 H 9.084917 10.039327 10.093033 9.195395 8.148866 34 H 5.125470 6.013222 5.855769 4.742198 3.559145 35 H 6.797680 8.066530 8.396161 7.543708 6.170776 36 H 2.929170 4.245975 5.260097 5.269064 4.273401 37 H 1.084082 2.132248 3.383938 3.866194 3.395602 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281423 9.077250 8.707458 7.441566 6.456968 42 H 11.924963 12.925333 12.764094 11.565631 10.443233 43 H 11.041000 12.202585 12.315045 11.278570 10.015415 44 H 7.088244 8.241810 8.554322 7.783777 6.553624 45 H 5.413124 6.510360 6.809743 6.096629 4.911582 46 H 6.457072 7.444763 7.323622 6.168389 4.938012 47 H 6.777613 7.933579 8.086876 7.122804 5.810598 48 H 7.837584 8.941628 8.944103 7.835820 6.553218 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481396 7.248871 7.254945 33 H 3.143354 3.631265 4.037491 4.053794 3.611999 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759320 4.034480 4.986283 5.041552 4.089579 36 H 7.308617 8.323798 9.604946 10.027230 9.208436 37 H 8.336609 9.152995 10.518406 11.155092 10.503767 38 H 10.057319 10.647554 12.031132 12.851019 12.375820 39 H 8.167655 8.218714 9.506770 10.632050 10.600676 40 H 5.917670 6.159643 7.500093 8.501857 8.334742 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489796 5.708506 6.125769 5.418167 46 H 3.319381 3.650656 4.732878 5.439532 5.223042 47 H 4.010418 4.727013 5.639308 5.963918 5.412880 48 H 2.673593 3.195736 3.931871 4.243836 3.859683 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953916 4.925427 0.000000 35 H 2.823176 7.125536 4.807302 3.501508 0.000000 36 H 7.853474 8.734398 8.586545 5.257763 5.208230 37 H 9.127790 8.318591 9.264280 5.652858 6.806450 38 H 11.028322 9.047076 10.877821 7.035082 8.933789 39 H 9.452517 7.325646 9.465750 5.025046 8.083116 40 H 7.139415 6.425084 7.563274 2.775711 5.630872 41 H 3.363095 5.297697 4.176882 3.177367 4.518860 42 H 3.383894 8.033398 4.818172 6.932242 6.048316 43 H 2.131928 8.044208 4.130803 6.555810 4.557419 44 H 2.788376 5.156168 2.700319 3.637929 2.575056 45 H 4.093895 4.587231 3.794580 2.552585 3.023268 46 H 4.244828 7.389575 6.232615 2.674045 3.059627 47 H 4.434446 8.579527 6.846445 3.908765 2.518376 48 H 3.076390 7.890698 5.746290 3.772763 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317612 0.000000 38 H 4.709916 2.457953 0.000000 39 H 6.280774 4.949934 4.294679 0.000000 40 H 4.741725 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829046 10.120194 7.382119 5.480947 42 H 11.088646 12.237475 13.922581 11.609521 9.521081 43 H 9.711294 11.139959 13.116295 11.557307 9.248446 44 H 6.063961 7.097011 9.046755 8.298642 6.114254 45 H 4.854838 5.511816 7.326639 6.668377 4.602462 46 H 5.806289 6.889212 8.469988 6.394309 4.056792 47 H 5.354115 6.961494 8.863555 7.541113 5.151253 48 H 6.693243 8.111954 9.929904 8.103344 5.716777 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572655 7.183336 6.061997 1.771437 0.000000 46 H 3.491647 6.394393 6.056861 4.763874 4.403369 47 H 4.895427 6.878323 5.991857 4.922461 4.823800 48 H 3.557342 5.139915 4.555431 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306996 0.0724193 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934888116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000011 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3454 3379. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2438 619. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000000421 -0.000000472 2 9 0.000000040 0.000000138 -0.000000032 3 9 0.000000605 0.000000823 0.000000370 4 8 0.000000182 0.000000305 0.000000078 5 7 -0.000000105 0.000000131 0.000000634 6 7 -0.000000459 0.000000074 0.000000440 7 7 -0.000000105 0.000000353 0.000000783 8 7 -0.000000050 -0.000000163 -0.000000283 9 7 -0.000000330 -0.000000513 0.000000002 10 6 -0.000000296 0.000000336 0.000000668 11 6 -0.000000362 0.000000110 0.000000459 12 6 -0.000000017 0.000000266 0.000000161 13 6 -0.000000035 -0.000000140 0.000000057 14 6 0.000000075 0.000000115 -0.000000359 15 6 0.000000321 0.000000010 -0.000000435 16 6 0.000000222 -0.000000216 -0.000000189 17 6 -0.000000110 -0.000000628 -0.000000463 18 6 -0.000000124 -0.000000339 -0.000000335 19 6 -0.000000485 -0.000000352 -0.000000254 20 6 -0.000000252 -0.000000401 -0.000000351 21 6 -0.000000396 -0.000000615 -0.000000191 22 6 -0.000000603 -0.000000588 -0.000000190 23 6 -0.000000156 -0.000000520 -0.000000129 24 6 -0.000000051 -0.000000240 -0.000000149 25 6 -0.000000113 -0.000000170 -0.000000256 26 6 0.000000295 0.000000261 0.000000070 27 6 0.000000263 0.000000498 0.000000291 28 6 0.000000518 0.000000708 0.000000141 29 6 0.000000462 0.000000588 0.000000302 30 6 0.000000298 0.000000470 0.000000188 31 6 0.000000321 0.000000279 -0.000000064 32 1 -0.000000393 0.000000223 0.000000856 33 1 -0.000000101 0.000000314 0.000000592 34 1 0.000000059 0.000000037 -0.000000010 35 1 0.000000160 -0.000000131 -0.000000212 36 1 -0.000000324 -0.000000687 -0.000000583 37 1 -0.000000452 -0.000000792 -0.000000386 38 1 -0.000000587 -0.000000786 -0.000000297 39 1 -0.000000033 -0.000000050 -0.000000081 40 1 0.000000069 -0.000000044 -0.000000115 41 1 0.000000383 0.000000477 0.000000237 42 1 0.000000590 0.000000770 0.000000273 43 1 0.000000365 0.000000421 0.000000123 44 1 -0.000000152 -0.000000091 0.000000251 45 1 -0.000000236 -0.000000185 0.000000066 46 1 0.000000450 0.000000133 -0.000000318 47 1 0.000000456 0.000000013 -0.000000556 48 1 0.000000470 0.000000216 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 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 0.000000416 RMS 0.000000089 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= 7.05D-11 DEPred=-2.77D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00262 0.00328 0.00363 0.00786 Eigenvalues --- 0.00967 0.01025 0.01339 0.01438 0.01654 Eigenvalues --- 0.01818 0.01902 0.02009 0.02114 0.02126 Eigenvalues --- 0.02176 0.02187 0.02214 0.02216 0.02225 Eigenvalues --- 0.02230 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02279 0.02291 0.02295 0.02304 0.02329 Eigenvalues --- 0.02435 0.02505 0.02543 0.03285 0.04367 Eigenvalues --- 0.04699 0.05110 0.05125 0.05408 0.05552 Eigenvalues --- 0.05618 0.05946 0.06622 0.06857 0.06954 Eigenvalues --- 0.07227 0.08314 0.08921 0.09555 0.12693 Eigenvalues --- 0.15331 0.15586 0.15761 0.15919 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16019 0.16030 0.16293 0.17210 0.17526 Eigenvalues --- 0.19179 0.19276 0.20764 0.22034 0.22165 Eigenvalues --- 0.22642 0.22956 0.23212 0.23517 0.23783 Eigenvalues --- 0.24091 0.24565 0.24835 0.24971 0.24996 Eigenvalues --- 0.25055 0.25385 0.25458 0.25846 0.26667 Eigenvalues --- 0.27800 0.29074 0.29526 0.30480 0.30897 Eigenvalues --- 0.32808 0.33963 0.34163 0.34545 0.34678 Eigenvalues --- 0.34724 0.34956 0.35057 0.35184 0.35469 Eigenvalues --- 0.35533 0.35558 0.35577 0.35590 0.35647 Eigenvalues --- 0.35756 0.35955 0.36085 0.36327 0.37388 Eigenvalues --- 0.38852 0.39650 0.40323 0.42268 0.42750 Eigenvalues --- 0.43388 0.43750 0.46089 0.46139 0.46614 Eigenvalues --- 0.47041 0.47242 0.47279 0.47940 0.48084 Eigenvalues --- 0.48498 0.49107 0.50029 0.51710 0.52248 Eigenvalues --- 0.52613 0.53721 0.53946 0.55641 0.59777 Eigenvalues --- 0.64961 0.67187 1.30100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.11644618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37248 0.62752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65492 -0.00000 0.00000 -0.00000 0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 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0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A57 2.09356 0.00000 -0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 0.00000 2.09612 A59 2.09351 -0.00000 -0.00000 0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A65 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 -0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 -0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 -0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11400 -0.00000 -0.00001 0.00000 -0.00000 3.11400 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 -0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 -0.00000 0.00000 -0.00000 1.23100 D6 -0.87995 -0.00000 -0.00000 0.00000 -0.00000 -0.87996 D7 -2.97661 0.00000 -0.00000 0.00000 -0.00000 -2.97661 D8 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11377 -0.00000 -0.00000 0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 -0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D12 -3.11146 0.00000 0.00000 -0.00000 0.00000 -3.11145 D13 0.03727 0.00000 0.00000 -0.00000 0.00000 0.03727 D14 -1.57842 0.00000 -0.00000 -0.00000 -0.00000 -1.57842 D15 2.56203 0.00000 -0.00000 -0.00000 -0.00000 2.56203 D16 0.52064 -0.00000 -0.00000 -0.00000 -0.00000 0.52064 D17 1.52652 -0.00000 -0.00000 -0.00000 -0.00000 1.52652 D18 -0.61621 -0.00000 -0.00000 -0.00000 -0.00000 -0.61622 D19 -2.65760 -0.00000 -0.00000 -0.00000 -0.00000 -2.65761 D20 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D21 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D22 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D23 -3.13600 -0.00000 -0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.792060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928280 6.666803 2 9 0 -2.010750 10.807659 2.820747 3 9 0 2.349041 9.406383 -0.071935 4 8 0 1.087321 8.425785 4.448305 5 7 0 1.127507 11.186792 5.096723 6 7 0 2.119142 10.907705 5.972505 7 7 0 2.735292 12.582039 4.589417 8 7 0 -0.487343 7.382539 6.488935 9 7 0 3.761451 4.252673 11.999745 10 6 0 3.055848 11.767548 5.628265 11 6 0 1.517442 12.184118 4.282648 12 6 0 -0.104818 10.428552 5.106724 13 6 0 -0.056362 9.192571 4.169300 14 6 0 -1.346824 8.332243 4.367480 15 6 0 -1.354395 7.107826 3.441628 16 6 0 -1.471165 7.876919 5.798358 17 6 0 -2.190551 7.235665 8.031534 18 6 0 -0.870972 7.018652 7.765212 19 6 0 2.981959 4.723758 11.286240 20 6 0 0.123617 6.437367 8.684353 21 6 0 -0.112437 6.380410 10.061762 22 6 0 0.818420 5.817873 10.916932 23 6 0 2.013407 5.306387 10.402795 24 6 0 2.264271 5.366587 9.029844 25 6 0 1.324641 5.928302 8.182138 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168873 9.310361 1.952782 28 6 0 1.266875 9.753469 0.645395 29 6 0 0.295537 10.538317 0.050611 30 6 0 -0.817123 10.888796 0.804689 31 6 0 -0.912046 10.444199 2.109785 32 1 0 4.002367 11.814609 6.147878 33 1 0 0.888592 12.583494 3.500070 34 1 0 0.945328 8.005938 5.317360 35 1 0 -2.208097 8.961243 4.132512 36 1 0 -2.740491 7.011581 8.932619 37 1 0 -1.024778 6.794736 10.475528 38 1 0 0.629682 5.779551 11.983404 39 1 0 3.192099 4.971273 8.633034 40 1 0 1.514358 5.970687 7.116897 41 1 0 1.950872 8.701037 2.384551 42 1 0 0.412457 10.864232 -0.975666 43 1 0 -1.611964 11.500783 0.395474 44 1 0 -0.927159 11.085592 4.823350 45 1 0 -0.254351 10.104959 6.136239 46 1 0 -0.464679 6.500668 3.615424 47 1 0 -2.238516 6.494257 3.627264 48 1 0 -1.365784 7.414807 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900060 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654314 4.233239 4.794380 0.000000 5 N 5.468499 3.895185 5.601520 2.836411 0.000000 6 N 5.941208 5.196113 6.232342 3.089947 1.352118 7 N 7.652955 5.366706 5.653511 4.473273 2.188389 8 N 2.551934 5.244789 7.428731 2.780665 4.361002 9 N 9.344256 12.670444 13.201557 9.032723 10.132689 10 C 7.223311 5.871453 6.210231 4.053984 2.082861 11 C 6.630865 4.059549 5.231612 3.786492 1.345149 12 C 4.112998 3.000331 5.821062 2.421939 1.446947 13 C 4.043253 2.871712 4.880549 1.404926 2.497715 14 C 2.845593 2.993470 5.875509 2.437282 3.847410 15 C 3.701032 3.808550 5.598565 2.951675 5.053429 16 C 1.736377 4.212665 7.168931 2.944443 4.266222 17 C 1.719250 6.320108 9.538665 5.000036 5.935826 18 C 2.540900 6.332724 8.802876 4.100830 5.337429 19 C 8.190253 11.558787 12.301858 8.003250 9.138924 20 C 3.985956 7.618191 9.510003 4.777723 6.036218 21 C 4.702078 8.696920 10.858508 6.093757 7.020711 22 C 6.074455 9.922216 11.660850 6.979732 7.924372 23 C 6.760551 10.195355 11.253559 6.785590 7.969842 24 C 6.291623 9.296986 9.958390 5.633330 7.115930 25 C 4.977296 7.979816 9.015329 4.498361 6.100030 26 C 5.268103 2.371569 3.619470 2.356631 3.023595 27 C 6.426086 3.620120 2.345527 2.648916 3.661566 28 C 7.587668 4.072628 1.343918 4.032010 4.678478 29 C 7.827861 3.614576 2.348014 4.942613 5.155186 30 C 6.912355 2.344316 3.604249 4.792626 4.721434 31 C 5.598879 1.358205 4.058528 3.679693 3.692292 32 H 8.002558 6.945597 6.871617 4.782277 3.124723 33 H 6.827734 3.467168 4.998617 4.269097 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193698 35 H 2.841843 2.273526 6.216352 3.353538 4.124200 36 H 2.455348 7.231715 10.616987 6.063101 6.863520 37 H 4.426097 8.698928 11.377712 6.591562 7.270078 38 H 6.772665 10.779982 12.705956 7.999357 8.769975 39 H 7.115428 9.742469 9.805990 5.820284 7.443166 40 H 4.917224 7.367468 8.011243 3.651199 5.607006 41 H 6.571763 4.508057 2.586576 2.254011 3.769985 42 H 8.859710 4.504208 2.586969 5.985059 6.122847 43 H 7.344874 2.553704 4.504946 5.759096 5.450232 44 H 4.189991 2.293869 6.125117 3.357583 2.075242 45 H 3.523535 3.817226 6.768094 2.732916 2.039728 46 H 4.200607 4.644569 5.473283 2.609304 5.166146 47 H 3.440347 4.394062 6.573449 3.932696 5.958969 48 H 4.593714 3.479814 4.883606 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405338 0.000000 9 N 9.127664 11.195727 7.630029 0.000000 10 C 1.317288 1.358439 5.702917 9.877600 0.000000 11 C 2.201565 1.317425 5.651728 11.291457 2.085883 12 C 2.434166 3.601575 3.366753 10.030117 3.471991 13 C 3.305458 4.411159 2.973663 10.014698 4.294757 14 C 4.606737 5.896923 2.478148 10.049320 5.724895 15 C 5.736713 6.928922 3.180145 10.371362 6.778247 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024693 8.043371 2.302629 7.750566 7.337463 18 C 5.222960 7.351333 1.381473 6.858663 6.522152 19 C 8.198868 10.327675 6.489939 1.156987 9.035105 20 C 5.596442 7.832390 2.467079 5.385031 6.807972 21 C 6.496027 8.747361 3.729599 4.825977 7.662583 22 C 7.214266 9.458636 4.874459 3.504820 8.268900 23 C 7.142367 9.340856 5.087480 2.591568 8.101199 24 C 6.330275 8.485399 4.253429 3.507516 7.291751 25 C 5.505285 7.692190 2.874895 4.829069 6.604251 26 C 4.049404 4.385670 4.434310 11.357795 4.680796 27 C 4.428622 4.484349 5.199638 11.543099 4.807038 28 C 5.516948 5.070736 6.545651 12.860907 5.664444 29 C 6.207320 5.543462 7.212756 13.939286 6.343544 30 C 5.943764 5.459935 6.686796 13.796040 6.248119 31 C 4.931891 4.901226 5.360139 12.569323 5.465815 32 H 2.097562 2.150169 6.317995 9.564793 1.080791 33 H 3.230396 2.144058 6.154385 12.243381 3.145152 34 H 3.198016 4.967351 1.952885 8.165281 4.324427 35 H 5.089134 6.144593 3.317534 10.940726 6.149938 36 H 6.896237 8.937428 3.344529 7.700265 8.193627 37 H 6.861338 9.070684 4.065374 5.629681 8.054584 38 H 8.040358 10.265402 5.831510 3.484193 9.062570 39 H 6.593245 8.630369 4.893838 3.489311 7.432130 40 H 5.103875 7.182535 2.528729 5.642978 6.180276 41 H 4.215580 4.531990 4.952706 10.747935 4.598494 42 H 7.154841 6.270293 8.285656 14.942884 7.170454 43 H 6.736183 6.136522 7.440092 14.699245 7.017245 44 H 3.260698 3.963286 4.084141 10.962321 4.120352 45 H 2.510912 4.179300 2.755041 9.206335 3.738937 46 H 5.626184 6.940573 3.005873 9.654558 6.647230 47 H 6.630827 7.919950 3.470564 10.541477 7.735754 48 H 6.094847 6.952465 4.187731 11.337917 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975918 2.527140 1.506715 2.481796 17 C 7.231220 4.806175 4.827121 3.916586 4.667197 18 C 6.671943 4.391124 4.280199 3.673763 4.351439 19 C 10.336928 8.958754 8.936024 8.923495 9.275003 20 C 7.371764 5.364808 5.292376 4.938435 5.488187 21 C 8.350910 6.398430 6.529357 6.144771 6.774788 22 C 9.221249 7.474573 7.595023 7.342047 7.890835 23 C 9.219836 7.666278 7.631699 7.541351 7.940095 24 C 8.341005 6.828392 6.606693 6.600966 6.881483 25 C 7.374173 5.635048 5.354016 5.240922 5.571439 26 C 3.312536 2.514833 1.525451 2.537103 2.999978 27 C 3.715946 3.580501 2.535355 3.621631 3.665338 28 C 4.381832 4.716008 3.805715 4.765000 4.657188 29 C 4.702324 5.073127 4.347236 5.118542 5.097994 30 C 4.384547 4.384826 3.844026 4.417015 4.640888 31 C 3.694735 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583178 4.880842 5.917545 34 H 4.342250 2.648817 1.931197 2.502540 3.100596 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155205 5.767143 5.886466 4.952469 5.664053 37 H 8.594189 6.547900 6.815861 6.306812 7.048575 38 H 10.055259 8.333152 8.554507 8.271947 8.869206 39 H 8.588101 7.286042 6.949589 7.077633 7.223999 40 H 6.829327 5.151222 4.640693 4.617641 4.799003 41 H 3.990300 3.823663 2.730554 3.865594 3.818445 42 H 5.532898 6.119874 5.430001 6.168894 6.061752 43 H 5.036889 5.061328 4.689296 5.087905 5.351959 44 H 2.734080 1.090068 2.183940 2.822209 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056039 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501374 3.717409 1.398650 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320657 5.197908 4.267123 1.434582 2.793468 24 C 5.540555 4.933104 3.762760 2.453493 2.418334 25 C 4.158851 3.753458 2.486645 3.719285 1.397793 26 C 3.869796 6.254681 5.767531 10.307002 6.776829 27 C 4.879857 7.248539 6.572461 10.556403 7.393287 28 C 6.129545 8.535114 7.920947 11.893993 8.770884 29 C 6.575779 8.987952 8.559431 12.933110 9.559751 30 C 5.868211 8.213340 7.964282 12.739844 9.098862 31 C 4.528699 6.855390 6.612104 11.493218 7.768671 32 H 6.751823 7.928878 7.026123 8.816131 7.098812 33 H 5.744774 7.656015 7.228760 11.259755 8.076933 34 H 2.467274 4.218269 3.204006 7.109719 3.804243 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821441 2.743456 2.723895 4.582591 2.157505 38 H 6.860562 5.068654 4.645479 2.670945 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401124 40 H 3.779631 4.020333 2.684836 4.592614 2.146828 41 H 4.903426 7.154517 6.304343 9.804181 6.939061 42 H 7.639337 10.053447 9.635280 13.952136 10.629982 43 H 6.507178 8.765581 8.657459 13.625013 9.866911 44 H 3.397375 5.168223 5.019732 9.875377 6.133307 45 H 2.561047 3.946373 3.543877 8.121178 4.481849 46 H 2.769888 4.798008 4.201680 8.595239 5.103346 47 H 2.685933 4.466496 4.389508 9.436522 5.581851 48 H 3.436699 5.699866 5.407986 10.257078 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040437 9.082085 9.041516 7.941103 6.731929 27 C 8.716761 9.626852 9.388704 8.175454 7.089955 28 C 10.096929 11.008837 10.748985 9.515172 8.452084 29 C 10.847939 11.858876 11.725693 10.547480 9.403883 30 C 10.320635 11.430079 11.458569 10.375112 9.144418 31 C 8.965919 10.097685 10.184763 9.151959 7.891106 32 H 7.860065 8.297122 8.026035 7.273493 6.779162 33 H 9.084939 10.039343 10.093023 9.195360 8.148833 34 H 5.125481 6.013231 5.855768 4.742185 3.559129 35 H 6.797683 8.066532 8.396160 7.543705 6.170773 36 H 2.929165 4.245972 5.260099 5.269070 4.273407 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281432 9.077258 8.707456 7.441552 6.456953 42 H 11.924973 12.925341 12.764092 11.565619 10.443220 43 H 11.041011 12.202595 12.315044 11.278559 10.015404 44 H 7.088262 8.241823 8.554317 7.783754 6.553601 45 H 5.413144 6.510374 6.809737 6.096603 4.911555 46 H 6.457074 7.444768 7.323634 6.168407 4.938030 47 H 6.777606 7.933575 8.086884 7.122822 5.810617 48 H 7.837586 8.941632 8.944112 7.835833 6.553230 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647900 6.481398 7.248874 7.254948 33 H 3.143352 3.631261 4.037488 4.053792 3.611999 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308621 8.323800 9.604947 10.027233 9.208441 37 H 8.336630 9.153014 10.518425 11.155112 10.503788 38 H 10.057334 10.647569 12.031146 12.851033 12.375835 39 H 8.167634 8.218692 9.506748 10.632029 10.600656 40 H 5.917645 6.159616 7.500068 8.501833 8.334720 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489796 5.708506 6.125769 5.418167 46 H 3.319376 3.650651 4.732871 5.439525 5.223037 47 H 4.010417 4.727011 5.639306 5.963916 5.412879 48 H 2.673592 3.195736 3.931870 4.243833 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953910 4.925422 0.000000 35 H 2.823178 7.125535 4.807303 3.501508 0.000000 36 H 7.853480 8.734414 8.586562 5.257766 5.208229 37 H 9.127812 8.318645 9.264325 5.652877 6.806456 38 H 11.028337 9.047115 10.877851 7.035096 8.933793 39 H 9.452497 7.325557 9.465695 5.025024 8.083110 40 H 7.139392 6.424999 7.563217 2.775676 5.630866 41 H 3.363095 5.297697 4.176877 3.177365 4.518861 42 H 3.383894 8.033402 4.818172 6.932242 6.048318 43 H 2.131928 8.044212 4.130805 6.555810 4.557422 44 H 2.788378 5.156168 2.700321 3.637928 2.575056 45 H 4.093896 4.587230 3.794581 2.552583 3.023265 46 H 4.244823 7.389573 6.232610 2.674050 3.059627 47 H 4.434446 8.579525 6.846444 3.908768 2.518377 48 H 3.076387 7.890700 5.746287 3.772768 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317598 0.000000 38 H 4.709910 2.457952 0.000000 39 H 6.280782 4.949934 4.294679 0.000000 40 H 4.741734 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829064 10.120208 7.382095 5.480917 42 H 11.088648 12.237495 13.922595 11.609500 9.521058 43 H 9.711300 11.139980 13.116310 11.557288 9.248426 44 H 6.063978 7.097047 9.046778 8.298606 6.114214 45 H 4.854855 5.511856 7.326664 6.668338 4.602415 46 H 5.806282 6.889209 8.469990 6.394332 4.056819 47 H 5.354101 6.961477 8.863546 7.541140 5.151284 48 H 6.693235 8.111952 9.929905 8.103361 5.716794 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572655 7.183337 6.061998 1.771437 0.000000 46 H 3.491642 6.394386 6.056855 4.763875 4.403369 47 H 4.895425 6.878321 5.991856 4.922462 4.823799 48 H 3.557344 5.139912 4.555426 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934992184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000010 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3454 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000000438 -0.000000489 2 9 0.000000142 0.000000081 -0.000000029 3 9 0.000000616 0.000000841 0.000000345 4 8 0.000000148 0.000000205 0.000000093 5 7 -0.000000291 0.000000213 0.000000313 6 7 -0.000000164 0.000000019 0.000000673 7 7 -0.000000375 0.000000260 0.000000780 8 7 0.000000025 -0.000000245 -0.000000252 9 7 -0.000000468 -0.000000429 -0.000000135 10 6 -0.000000309 0.000000301 0.000000665 11 6 -0.000000098 0.000000336 0.000000519 12 6 -0.000000213 -0.000000086 0.000000120 13 6 0.000000093 0.000000128 0.000000021 14 6 0.000000173 -0.000000019 -0.000000201 15 6 0.000000371 0.000000078 -0.000000388 16 6 -0.000000166 -0.000000123 -0.000000441 17 6 -0.000000110 -0.000000532 -0.000000514 18 6 -0.000000227 -0.000000459 -0.000000041 19 6 -0.000000080 -0.000000617 0.000000144 20 6 -0.000000193 -0.000000388 -0.000000347 21 6 -0.000000380 -0.000000555 -0.000000389 22 6 -0.000000581 -0.000000508 -0.000000195 23 6 -0.000000391 -0.000000383 -0.000000260 24 6 -0.000000168 -0.000000237 -0.000000352 25 6 -0.000000158 -0.000000225 -0.000000145 26 6 0.000000245 0.000000286 0.000000093 27 6 0.000000375 0.000000490 0.000000191 28 6 0.000000458 0.000000664 0.000000283 29 6 0.000000509 0.000000632 0.000000213 30 6 0.000000352 0.000000449 0.000000133 31 6 0.000000178 0.000000297 0.000000113 32 1 -0.000000404 0.000000250 0.000000849 33 1 -0.000000109 0.000000265 0.000000600 34 1 0.000000079 0.000000060 0.000000008 35 1 0.000000127 -0.000000085 -0.000000258 36 1 -0.000000273 -0.000000682 -0.000000570 37 1 -0.000000440 -0.000000690 -0.000000356 38 1 -0.000000527 -0.000000723 -0.000000242 39 1 -0.000000039 -0.000000163 -0.000000068 40 1 0.000000034 -0.000000120 -0.000000164 41 1 0.000000362 0.000000520 0.000000218 42 1 0.000000575 0.000000772 0.000000287 43 1 0.000000342 0.000000418 0.000000110 44 1 -0.000000155 -0.000000040 0.000000161 45 1 -0.000000212 -0.000000141 0.000000139 46 1 0.000000427 0.000000139 -0.000000337 47 1 0.000000417 -0.000000022 -0.000000557 48 1 0.000000484 0.000000205 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000347 RMS 0.000000060 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= -9.09D-12 DEPred=-4.79D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00292 0.00345 0.00495 0.00783 Eigenvalues --- 0.00996 0.01028 0.01322 0.01366 0.01648 Eigenvalues --- 0.01818 0.01904 0.02018 0.02113 0.02126 Eigenvalues --- 0.02176 0.02187 0.02216 0.02219 0.02223 Eigenvalues --- 0.02230 0.02237 0.02247 0.02258 0.02264 Eigenvalues --- 0.02273 0.02290 0.02295 0.02304 0.02329 Eigenvalues --- 0.02433 0.02506 0.02545 0.03284 0.04291 Eigenvalues --- 0.04692 0.04981 0.05113 0.05388 0.05508 Eigenvalues --- 0.05618 0.05953 0.06594 0.06788 0.06940 Eigenvalues --- 0.07172 0.08311 0.08905 0.09511 0.12641 Eigenvalues --- 0.15077 0.15490 0.15760 0.15900 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16016 0.16026 0.16273 0.17110 0.17471 Eigenvalues --- 0.19087 0.19141 0.20737 0.21833 0.22030 Eigenvalues --- 0.22485 0.22966 0.23194 0.23498 0.23723 Eigenvalues --- 0.24039 0.24562 0.24776 0.24966 0.24992 Eigenvalues --- 0.25038 0.25235 0.25405 0.25842 0.26516 Eigenvalues --- 0.27579 0.29003 0.29522 0.30411 0.30869 Eigenvalues --- 0.32802 0.33798 0.34101 0.34532 0.34650 Eigenvalues --- 0.34724 0.34932 0.34984 0.35108 0.35465 Eigenvalues --- 0.35532 0.35542 0.35567 0.35585 0.35640 Eigenvalues --- 0.35748 0.35927 0.36070 0.36277 0.37202 Eigenvalues --- 0.38940 0.39564 0.40068 0.42258 0.42742 Eigenvalues --- 0.43362 0.43696 0.45724 0.46093 0.46605 Eigenvalues --- 0.47008 0.47236 0.47267 0.47862 0.48067 Eigenvalues --- 0.48435 0.48888 0.49816 0.51790 0.52289 Eigenvalues --- 0.52492 0.53526 0.53952 0.55698 0.59718 Eigenvalues --- 0.64718 0.67164 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.10930354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92246650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16165 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24361 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -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 0.000032 0.000004 NO Predicted change in Energy=-2.146322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973874 7.928306 6.666810 2 9 0 -2.010754 10.807644 2.820742 3 9 0 2.349055 9.406399 -0.071929 4 8 0 1.087328 8.425791 4.448309 5 7 0 1.127492 11.186804 5.096722 6 7 0 2.119131 10.907725 5.972503 7 7 0 2.735261 12.582070 4.589419 8 7 0 -0.487340 7.382528 6.488932 9 7 0 3.761439 4.252635 11.999737 10 6 0 3.055826 11.767580 5.628264 11 6 0 1.517415 12.184137 4.282650 12 6 0 -0.104826 10.428551 5.106723 13 6 0 -0.056359 9.192571 4.169300 14 6 0 -1.346816 8.332234 4.367477 15 6 0 -1.354374 7.107814 3.441631 16 6 0 -1.471159 7.876917 5.798357 17 6 0 -2.190541 7.235691 8.031542 18 6 0 -0.870967 7.018656 7.765213 19 6 0 2.981950 4.723727 11.286234 20 6 0 0.123618 6.437364 8.684353 21 6 0 -0.112413 6.380451 10.061767 22 6 0 0.818441 5.817906 10.916936 23 6 0 2.013400 5.306366 10.402790 24 6 0 2.264243 5.366520 9.029833 25 6 0 1.324616 5.928246 8.182129 26 6 0 0.058732 9.653789 2.719806 27 6 0 1.168882 9.310369 1.952786 28 6 0 1.266885 9.753477 0.645399 29 6 0 0.295543 10.538319 0.050612 30 6 0 -0.817121 10.888789 0.804688 31 6 0 -0.912045 10.444192 2.109783 32 1 0 4.002345 11.814650 6.147876 33 1 0 0.888559 12.583508 3.500073 34 1 0 0.945334 8.005940 5.317362 35 1 0 -2.208092 8.961228 4.132502 36 1 0 -2.740478 7.011620 8.932632 37 1 0 -1.024732 6.794821 10.475537 38 1 0 0.629721 5.779620 11.983412 39 1 0 3.192049 4.971164 8.633018 40 1 0 1.514316 5.970597 7.116884 41 1 0 1.950884 8.701050 2.384557 42 1 0 0.412463 10.864235 -0.975664 43 1 0 -1.611965 11.500771 0.395470 44 1 0 -0.927173 11.085583 4.823348 45 1 0 -0.254356 10.104959 6.136239 46 1 0 -0.464656 6.500661 3.615435 47 1 0 -2.238493 6.494241 3.627262 48 1 0 -1.365757 7.414791 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900043 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654310 4.233238 4.794382 0.000000 5 N 5.468472 3.895180 5.601518 2.836414 0.000000 6 N 5.941187 5.196109 6.232335 3.089948 1.352118 7 N 7.652928 5.366699 5.653512 4.473282 2.188389 8 N 2.551934 5.244790 7.428733 2.780669 4.361014 9 N 9.344256 12.670450 13.201562 9.032728 10.132719 10 C 7.223288 5.871447 6.210225 4.053989 2.082861 11 C 6.630836 4.059542 5.231616 3.786500 1.345149 12 C 4.112971 3.000330 5.821062 2.421939 1.446947 13 C 4.043243 2.871712 4.880549 1.404926 2.497715 14 C 2.845594 2.993469 5.875510 2.437282 3.847410 15 C 3.701049 3.808553 5.598569 2.951673 5.053429 16 C 1.736376 4.212661 7.168933 2.944444 4.266220 17 C 1.719250 6.320096 9.538666 5.000032 5.935807 18 C 2.540899 6.332719 8.802878 4.100830 5.337428 19 C 8.190253 11.558793 12.301863 8.003255 9.138952 20 C 3.985956 7.618190 9.510005 4.777724 6.036227 21 C 4.702079 8.696906 10.858498 6.093743 7.020688 22 C 6.074456 9.922206 11.660841 6.979720 7.924359 23 C 6.760550 10.195359 11.253563 6.785593 7.969865 24 C 6.291620 9.297001 9.958407 5.633350 7.115987 25 C 4.977294 7.979830 9.015348 4.498383 6.100084 26 C 5.268095 2.371569 3.619470 2.356631 3.023593 27 C 6.426083 3.620120 2.345527 2.648918 3.661564 28 C 7.587666 4.072628 1.343918 4.032011 4.678475 29 C 7.827856 3.614576 2.348014 4.942614 5.155181 30 C 6.912345 2.344316 3.604249 4.792626 4.721429 31 C 5.598868 1.358205 4.058528 3.679693 3.692288 32 H 8.002537 6.945591 6.871609 4.782282 3.124724 33 H 6.827702 3.467160 4.998626 4.269106 2.134750 34 H 4.145748 4.777144 5.742488 0.975546 3.193706 35 H 2.841842 2.273524 6.216350 3.353538 4.124200 36 H 2.455349 7.231701 10.616988 6.063096 6.863495 37 H 4.426099 8.698901 11.377690 6.591536 7.270024 38 H 6.772667 10.779965 12.705939 7.999338 8.769944 39 H 7.115425 9.742495 9.806021 5.820317 7.443249 40 H 4.917219 7.367495 8.011277 3.651245 5.607094 41 H 6.571763 4.508057 2.586576 2.254012 3.769985 42 H 8.859705 4.504208 2.586969 5.985060 6.122842 43 H 7.344862 2.553704 4.504946 5.759096 5.450227 44 H 4.189957 2.293867 6.125117 3.357583 2.075242 45 H 3.523507 3.817226 6.768093 2.732916 2.039728 46 H 4.200623 4.644573 5.473293 2.609303 5.166148 47 H 3.440375 4.394063 6.573452 3.932695 5.958969 48 H 4.593730 3.479821 4.883606 3.355276 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414454 6.405353 0.000000 9 N 9.127703 11.195774 7.630028 0.000000 10 C 1.317288 1.358439 5.702934 9.877649 0.000000 11 C 2.201566 1.317425 5.651740 11.291493 2.085883 12 C 2.434166 3.601575 3.366760 10.030134 3.471992 13 C 3.305457 4.411161 2.973666 10.014704 4.294758 14 C 4.606739 5.896924 2.478146 10.049318 5.724897 15 C 5.736712 6.928926 3.180135 10.371344 6.778248 16 C 4.701734 6.426038 1.299698 8.886654 5.971581 17 C 6.024678 8.043352 2.302629 7.750565 7.337447 18 C 5.222964 7.351335 1.381473 6.858663 6.522157 19 C 8.198904 10.327717 6.489939 1.156987 9.035150 20 C 5.596457 7.832405 2.467079 5.385031 6.807989 21 C 6.496005 8.747338 3.729595 4.825978 7.662561 22 C 7.214255 9.458625 4.874456 3.504821 8.268891 23 C 7.142399 9.340891 5.087479 2.591568 8.101237 24 C 6.330346 8.485476 4.253431 3.507516 7.291833 25 C 5.505354 7.692260 2.874898 4.829069 6.604327 26 C 4.049400 4.385669 4.434313 11.357800 4.680793 27 C 4.428616 4.484351 5.199641 11.543104 4.807035 28 C 5.516941 5.070735 6.545653 12.860912 5.664438 29 C 6.207312 5.543457 7.212758 13.939292 6.343536 30 C 5.943757 5.459928 6.686797 13.796046 6.248111 31 C 4.931886 4.901220 5.360141 12.569329 5.465809 32 H 2.097562 2.150169 6.318014 9.564852 1.080791 33 H 3.230397 2.144058 6.154394 12.243414 3.145152 34 H 3.198026 4.967365 1.952888 8.165286 4.324439 35 H 5.089136 6.144592 3.317535 10.940728 6.149939 36 H 6.896217 8.937401 3.344529 7.700263 8.193604 37 H 6.861281 9.070623 4.065368 5.629682 8.054523 38 H 8.040326 10.265367 5.831505 3.484194 9.062536 39 H 6.593349 8.630483 4.893842 3.489311 7.432252 40 H 5.103984 7.182644 2.528735 5.642979 6.180393 41 H 4.215576 4.531996 4.952710 10.747940 4.598493 42 H 7.154833 6.270287 8.285658 14.942889 7.170445 43 H 6.736177 6.136513 7.440093 14.699251 7.017236 44 H 3.260699 3.963284 4.084145 10.962337 4.120351 45 H 2.510913 4.179300 2.755050 9.206352 3.738938 46 H 5.626183 6.940580 3.005859 9.654534 6.647233 47 H 6.630828 7.919952 3.470554 10.541457 7.735757 48 H 6.094844 6.952466 4.187722 11.337898 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382171 1.552017 0.000000 14 C 4.800851 2.546285 1.563564 0.000000 15 C 5.892668 3.919336 2.561358 1.535075 0.000000 16 C 5.457205 2.975913 2.527139 1.506715 2.481797 17 C 7.231199 4.806155 4.827114 3.916587 4.667207 18 C 6.671942 4.391119 4.280197 3.673762 4.351436 19 C 10.336961 8.958770 8.936030 8.923493 9.274987 20 C 7.371774 5.364811 5.292377 4.938433 5.488178 21 C 8.350886 6.398408 6.529343 6.144765 6.774786 22 C 9.221237 7.474560 7.595013 7.342042 7.890828 23 C 9.219862 7.666290 7.631704 7.541349 7.940080 24 C 8.341067 6.828428 6.606711 6.600967 6.881460 25 C 7.374231 5.635084 5.354037 5.240924 5.571418 26 C 3.312537 2.514833 1.525451 2.537103 2.999980 27 C 3.715950 3.580501 2.535355 3.621632 3.665341 28 C 4.381833 4.716007 3.805715 4.765000 4.657192 29 C 4.702322 5.073126 4.347236 5.118543 5.097999 30 C 4.384542 4.384825 3.844026 4.417015 4.640892 31 C 3.694731 3.103788 2.557414 3.121951 3.619515 32 H 3.128973 4.458041 5.221412 6.626505 7.627090 33 H 1.080455 2.865655 3.583181 4.880842 5.917549 34 H 4.342262 2.648820 1.931198 2.502539 3.100589 35 H 4.928396 2.743332 2.164447 1.092082 2.154363 36 H 8.155178 5.767119 5.886457 4.952470 5.664065 37 H 8.594131 6.547854 6.815833 6.306804 7.048579 38 H 10.055227 8.333125 8.554490 8.271941 8.869203 39 H 8.588194 7.286097 6.949619 7.077636 7.223970 40 H 6.829420 5.151284 4.640731 4.617645 4.798972 41 H 3.990307 3.823663 2.730554 3.865595 3.818447 42 H 5.532895 6.119873 5.430001 6.168894 6.061757 43 H 5.036882 5.061327 4.689296 5.087905 5.351964 44 H 2.734078 1.090068 2.183940 2.822206 4.232528 45 H 3.301204 1.089484 2.177270 2.732131 4.177778 46 H 6.056045 4.216840 2.778462 2.167588 1.091073 47 H 6.849182 4.713824 3.512336 2.172839 1.092061 48 H 5.884254 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718291 3.028508 2.501373 3.717410 1.398649 22 C 5.973412 4.403360 3.772168 2.452423 2.418870 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540556 4.933100 3.762759 2.453494 2.418333 25 C 4.158852 3.753454 2.486644 3.719286 1.397793 26 C 3.869795 6.254676 5.767530 10.307008 6.776829 27 C 4.879858 7.248537 6.572461 10.556408 7.393289 28 C 6.129546 8.535113 7.920947 11.893998 8.770886 29 C 6.575778 8.987948 8.559430 12.933115 9.559752 30 C 5.868208 8.213333 7.964280 12.739849 9.098862 31 C 4.528696 6.855382 6.612101 11.493223 7.768670 32 H 6.751826 7.928865 7.026131 8.816185 7.098834 33 H 5.744769 7.655992 7.228757 11.259784 8.076941 34 H 2.467274 4.218266 3.204006 7.109723 3.804244 35 H 2.119875 4.263836 4.331059 9.801471 5.703166 36 H 3.490501 1.079167 2.204084 6.596974 2.931631 37 H 4.821436 2.743463 2.723895 4.582593 2.157505 38 H 6.860559 5.068658 4.645479 2.670945 3.401847 39 H 6.182574 5.870446 4.631783 2.672999 3.401124 40 H 3.779634 4.020327 2.684834 4.592615 2.146828 41 H 4.903428 7.154518 6.304345 9.804186 6.939064 42 H 7.639337 10.053444 9.635280 13.952141 10.629983 43 H 6.507175 8.765572 8.657456 13.625018 9.866910 44 H 3.397367 5.168199 5.019724 9.875391 6.133308 45 H 2.561043 3.946350 3.543872 8.121193 4.481852 46 H 2.769888 4.798016 4.201675 8.595217 5.103332 47 H 2.685935 4.466513 4.389508 9.436503 5.581843 48 H 3.436699 5.699875 5.407984 10.257060 6.537265 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408855 2.783443 2.406760 1.384570 0.000000 26 C 8.040424 9.082075 9.041519 7.941120 6.731947 27 C 8.716749 9.626842 9.388708 8.175473 7.089974 28 C 10.096917 11.008828 10.748989 9.515190 8.452102 29 C 10.847926 11.858866 11.725697 10.547497 9.403900 30 C 10.320622 11.430069 11.458573 10.375128 9.144434 31 C 8.965905 10.097675 10.184767 9.151975 7.891123 32 H 7.860044 8.297115 8.026080 7.273586 6.779246 33 H 9.084915 10.039330 10.093046 9.195415 8.148884 34 H 5.125468 6.013221 5.855771 4.742204 3.559152 35 H 6.797680 8.066530 8.396162 7.543709 6.170777 36 H 2.929171 4.245976 5.260097 5.269063 4.273400 37 H 1.084082 2.132248 3.383938 3.866194 3.395602 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281421 9.077249 8.707460 7.441571 6.456973 42 H 11.924961 12.925331 12.764096 11.565636 10.443237 43 H 11.040998 12.202585 12.315048 11.278575 10.015419 44 H 7.088239 8.241808 8.554327 7.783786 6.553632 45 H 5.413120 6.510359 6.809749 6.096640 4.911594 46 H 6.457068 7.444757 7.323613 6.168377 4.938001 47 H 6.777611 7.933575 8.086868 7.122791 5.810586 48 H 7.837582 8.941624 8.944096 7.835811 6.553210 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647895 6.481391 7.248865 7.254939 33 H 3.143356 3.631269 4.037495 4.053794 3.611996 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759319 4.034479 4.986282 5.041551 4.089577 36 H 7.308615 8.323797 9.604945 10.027229 9.208433 37 H 8.336604 9.152990 10.518401 11.155087 10.503762 38 H 10.057317 10.647551 12.031129 12.851016 12.375817 39 H 8.167663 8.218722 9.506778 10.632057 10.600684 40 H 5.917679 6.159652 7.500102 8.501864 8.334749 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489795 5.708505 6.125769 5.418167 46 H 3.319382 3.650658 4.732880 5.439535 5.223045 47 H 4.010419 4.727013 5.639308 5.963919 5.412881 48 H 2.673593 3.195735 3.931872 4.243838 3.859686 31 32 33 34 35 31 C 0.000000 32 H 6.506580 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953923 4.925433 0.000000 35 H 2.823175 7.125537 4.807299 3.501508 0.000000 36 H 7.853471 8.734394 8.586533 5.257762 5.208230 37 H 9.127785 8.318584 9.264269 5.652853 6.806449 38 H 11.028320 9.047081 10.877818 7.035079 8.933790 39 H 9.452525 7.325695 9.465779 5.025054 8.083117 40 H 7.139422 6.425125 7.563299 2.775724 5.630873 41 H 3.363095 5.297695 4.176888 3.177366 4.518860 42 H 3.383895 8.033391 4.818173 6.932242 6.048315 43 H 2.131928 8.044202 4.130799 6.555810 4.557418 44 H 2.788377 5.156168 2.700318 3.637930 2.575055 45 H 4.093896 4.587231 3.794580 2.552586 3.023271 46 H 4.244830 7.389577 6.232618 2.674040 3.059627 47 H 4.434447 8.579529 6.846445 3.908762 2.518376 48 H 3.076392 7.890697 5.746291 3.772759 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317616 0.000000 38 H 4.709917 2.457953 0.000000 39 H 6.280773 4.949934 4.294680 0.000000 40 H 4.741723 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829041 10.120191 7.382127 5.480957 42 H 11.088644 12.237470 13.922578 11.609529 9.521088 43 H 9.711291 11.139954 13.116293 11.557315 9.248452 44 H 6.063949 7.097000 9.046750 8.298656 6.114267 45 H 4.854829 5.511806 7.326635 6.668393 4.602479 46 H 5.806293 6.889211 8.469983 6.394294 4.056778 47 H 5.354122 6.961497 8.863554 7.541097 5.151236 48 H 6.693247 8.111954 9.929901 8.103333 5.716766 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572654 7.183336 6.061998 1.771437 0.000000 46 H 3.491648 6.394396 6.056863 4.763873 4.403367 47 H 4.895427 6.878324 5.991858 4.922460 4.823800 48 H 3.557341 5.139917 4.555434 4.423389 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306997 0.0724192 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933089280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000006 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000359 -0.000000412 -0.000000445 2 9 0.000000024 0.000000151 -0.000000020 3 9 0.000000607 0.000000818 0.000000371 4 8 0.000000218 0.000000300 0.000000058 5 7 -0.000000104 0.000000099 0.000000719 6 7 -0.000000528 0.000000135 0.000000312 7 7 0.000000021 0.000000396 0.000000823 8 7 -0.000000052 -0.000000104 -0.000000310 9 7 -0.000000341 -0.000000504 -0.000000003 10 6 -0.000000297 0.000000322 0.000000682 11 6 -0.000000406 -0.000000007 0.000000494 12 6 0.000000026 0.000000300 0.000000178 13 6 -0.000000064 -0.000000119 0.000000067 14 6 0.000000056 0.000000116 -0.000000374 15 6 0.000000330 0.000000003 -0.000000431 16 6 0.000000363 -0.000000332 -0.000000050 17 6 -0.000000190 -0.000000636 -0.000000453 18 6 -0.000000094 -0.000000273 -0.000000549 19 6 -0.000000565 -0.000000302 -0.000000339 20 6 -0.000000245 -0.000000411 -0.000000284 21 6 -0.000000379 -0.000000638 -0.000000145 22 6 -0.000000513 -0.000000633 -0.000000219 23 6 -0.000000194 -0.000000500 -0.000000129 24 6 -0.000000017 -0.000000261 -0.000000031 25 6 -0.000000082 -0.000000173 -0.000000279 26 6 0.000000282 0.000000257 0.000000088 27 6 0.000000252 0.000000503 0.000000300 28 6 0.000000511 0.000000717 0.000000121 29 6 0.000000442 0.000000585 0.000000323 30 6 0.000000308 0.000000463 0.000000187 31 6 0.000000363 0.000000269 -0.000000097 32 1 -0.000000387 0.000000228 0.000000856 33 1 -0.000000137 0.000000343 0.000000546 34 1 0.000000035 0.000000044 -0.000000000 35 1 0.000000158 -0.000000131 -0.000000212 36 1 -0.000000342 -0.000000692 -0.000000570 37 1 -0.000000454 -0.000000802 -0.000000395 38 1 -0.000000587 -0.000000794 -0.000000321 39 1 -0.000000045 -0.000000035 -0.000000076 40 1 0.000000067 -0.000000038 -0.000000111 41 1 0.000000392 0.000000470 0.000000240 42 1 0.000000589 0.000000770 0.000000277 43 1 0.000000373 0.000000420 0.000000123 44 1 -0.000000152 -0.000000085 0.000000252 45 1 -0.000000236 -0.000000196 0.000000030 46 1 0.000000435 0.000000139 -0.000000319 47 1 0.000000450 0.000000013 -0.000000556 48 1 0.000000465 0.000000218 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 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 0.000000510 RMS 0.000000109 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= -6.37D-12 DEPred=-2.15D-11 R= 2.97D-01 Trust test= 2.97D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00268 0.00338 0.00373 0.00785 Eigenvalues --- 0.00968 0.01028 0.01336 0.01473 0.01656 Eigenvalues --- 0.01819 0.01902 0.02009 0.02115 0.02127 Eigenvalues --- 0.02176 0.02188 0.02215 0.02216 0.02226 Eigenvalues --- 0.02230 0.02237 0.02248 0.02263 0.02267 Eigenvalues --- 0.02283 0.02295 0.02298 0.02305 0.02330 Eigenvalues --- 0.02437 0.02507 0.02545 0.03289 0.04371 Eigenvalues --- 0.04699 0.05113 0.05157 0.05414 0.05566 Eigenvalues --- 0.05620 0.05952 0.06624 0.06851 0.06956 Eigenvalues --- 0.07253 0.08314 0.08926 0.09556 0.12692 Eigenvalues --- 0.15367 0.15585 0.15783 0.15919 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16006 Eigenvalues --- 0.16018 0.16030 0.16323 0.17273 0.17538 Eigenvalues --- 0.19194 0.19272 0.20813 0.22034 0.22217 Eigenvalues --- 0.22763 0.22960 0.23216 0.23522 0.23825 Eigenvalues --- 0.24091 0.24581 0.24846 0.24973 0.24996 Eigenvalues --- 0.25073 0.25402 0.25601 0.25847 0.26715 Eigenvalues --- 0.27838 0.29110 0.29526 0.30476 0.30900 Eigenvalues --- 0.32819 0.33986 0.34194 0.34547 0.34685 Eigenvalues --- 0.34725 0.34964 0.35061 0.35170 0.35468 Eigenvalues --- 0.35533 0.35560 0.35581 0.35591 0.35651 Eigenvalues --- 0.35766 0.35945 0.36085 0.36331 0.37365 Eigenvalues --- 0.38945 0.39644 0.40389 0.42298 0.42753 Eigenvalues --- 0.43405 0.43854 0.46087 0.46206 0.46617 Eigenvalues --- 0.47029 0.47239 0.47289 0.47943 0.48120 Eigenvalues --- 0.48498 0.49096 0.50006 0.51746 0.52300 Eigenvalues --- 0.52764 0.53926 0.54023 0.55670 0.59792 Eigenvalues --- 0.64955 0.67285 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.99722318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.31956 0.68044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65492 -0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.368707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973881 7.928289 6.666805 2 9 0 -2.010751 10.807654 2.820745 3 9 0 2.349046 9.406388 -0.071933 4 8 0 1.087324 8.425788 4.448306 5 7 0 1.127502 11.186797 5.096722 6 7 0 2.119138 10.907713 5.972504 7 7 0 2.735282 12.582050 4.589416 8 7 0 -0.487342 7.382535 6.488934 9 7 0 3.761447 4.252659 11.999743 10 6 0 3.055841 11.767560 5.628264 11 6 0 1.517433 12.184125 4.282648 12 6 0 -0.104821 10.428552 5.106724 13 6 0 -0.056361 9.192572 4.169300 14 6 0 -1.346821 8.332241 4.367480 15 6 0 -1.354388 7.107823 3.441629 16 6 0 -1.471163 7.876919 5.798358 17 6 0 -2.190547 7.235674 8.031537 18 6 0 -0.870970 7.018653 7.765213 19 6 0 2.981956 4.723747 11.286238 20 6 0 0.123617 6.437366 8.684353 21 6 0 -0.112429 6.380423 10.061764 22 6 0 0.818426 5.817883 10.916933 23 6 0 2.013404 5.306379 10.402793 24 6 0 2.264262 5.366565 9.029840 25 6 0 1.324633 5.928284 8.182135 26 6 0 0.058729 9.653789 2.719805 27 6 0 1.168876 9.310364 1.952784 28 6 0 1.266879 9.753471 0.645397 29 6 0 0.295539 10.538317 0.050611 30 6 0 -0.817122 10.888793 0.804689 31 6 0 -0.912046 10.444197 2.109784 32 1 0 4.002359 11.814624 6.147877 33 1 0 0.888581 12.583498 3.500070 34 1 0 0.945330 8.005939 5.317361 35 1 0 -2.208095 8.961238 4.132509 36 1 0 -2.740486 7.011594 8.932623 37 1 0 -1.024763 6.794763 10.475531 38 1 0 0.629694 5.779573 11.983407 39 1 0 3.192083 4.971237 8.633029 40 1 0 1.514345 5.970658 7.116893 41 1 0 1.950876 8.701041 2.384553 42 1 0 0.412459 10.864232 -0.975666 43 1 0 -1.611964 11.500779 0.395472 44 1 0 -0.927164 11.085589 4.823350 45 1 0 -0.254352 10.104959 6.136239 46 1 0 -0.464671 6.500666 3.615428 47 1 0 -2.238508 6.494251 3.627264 48 1 0 -1.365775 7.414802 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900055 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654313 4.233239 4.794380 0.000000 5 N 5.468490 3.895184 5.601520 2.836412 0.000000 6 N 5.941201 5.196112 6.232340 3.089948 1.352118 7 N 7.652946 5.366704 5.653511 4.473276 2.188389 8 N 2.551934 5.244790 7.428731 2.780667 4.361007 9 N 9.344256 12.670447 13.201559 9.032726 10.132701 10 C 7.223304 5.871451 6.210229 4.053986 2.082861 11 C 6.630856 4.059546 5.231613 3.786494 1.345149 12 C 4.112989 3.000331 5.821062 2.421938 1.446947 13 C 4.043250 2.871712 4.880549 1.404926 2.497715 14 C 2.845593 2.993470 5.875509 2.437282 3.847410 15 C 3.701038 3.808551 5.598566 2.951675 5.053429 16 C 1.736377 4.212664 7.168932 2.944443 4.266221 17 C 1.719250 6.320104 9.538665 5.000035 5.935820 18 C 2.540900 6.332723 8.802876 4.100830 5.337430 19 C 8.190254 11.558790 12.301860 8.003253 9.138935 20 C 3.985956 7.618191 9.510003 4.777723 6.036222 21 C 4.702078 8.696916 10.858505 6.093753 7.020705 22 C 6.074455 9.922214 11.660847 6.979729 7.924369 23 C 6.760550 10.195357 11.253560 6.785592 7.969851 24 C 6.291622 9.296991 9.958395 5.633337 7.115950 25 C 4.977295 7.979821 9.015335 4.498368 6.100049 26 C 5.268100 2.371569 3.619470 2.356631 3.023595 27 C 6.426085 3.620120 2.345527 2.648917 3.661566 28 C 7.587667 4.072628 1.343918 4.032010 4.678477 29 C 7.827859 3.614576 2.348014 4.942613 5.155185 30 C 6.912352 2.344316 3.604249 4.792626 4.721432 31 C 5.598875 1.358205 4.058528 3.679693 3.692291 32 H 8.002551 6.945595 6.871614 4.782279 3.124723 33 H 6.827723 3.467165 4.998619 4.269100 2.134750 34 H 4.145751 4.777145 5.742487 0.975546 3.193701 35 H 2.841842 2.273526 6.216352 3.353538 4.124200 36 H 2.455349 7.231711 10.616987 6.063099 6.863512 37 H 4.426097 8.698920 11.377705 6.591554 7.270061 38 H 6.772665 10.779978 12.705951 7.999351 8.769967 39 H 7.115427 9.742478 9.806000 5.820295 7.443194 40 H 4.917222 7.367477 8.011254 3.651214 5.607035 41 H 6.571763 4.508057 2.586576 2.254011 3.769985 42 H 8.859708 4.504208 2.586969 5.985059 6.122845 43 H 7.344870 2.553704 4.504946 5.759096 5.450230 44 H 4.189979 2.293869 6.125118 3.357583 2.075242 45 H 3.523526 3.817227 6.768093 2.732915 2.039728 46 H 4.200613 4.644570 5.473285 2.609304 5.166147 47 H 3.440356 4.394063 6.573450 3.932696 5.958969 48 H 4.593719 3.479816 4.883606 3.355280 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414444 6.405343 0.000000 9 N 9.127679 11.195745 7.630029 0.000000 10 C 1.317289 1.358439 5.702923 9.877619 0.000000 11 C 2.201566 1.317425 5.651732 11.291471 2.085883 12 C 2.434166 3.601575 3.366756 10.030124 3.471992 13 C 3.305458 4.411160 2.973664 10.014701 4.294757 14 C 4.606738 5.896923 2.478147 10.049320 5.724895 15 C 5.736713 6.928923 3.180142 10.371356 6.778247 16 C 4.701734 6.426038 1.299698 8.886655 5.971581 17 C 6.024689 8.043365 2.302629 7.750566 7.337458 18 C 5.222963 7.351334 1.381473 6.858663 6.522155 19 C 8.198882 10.327691 6.489939 1.156987 9.035122 20 C 5.596448 7.832397 2.467079 5.385031 6.807979 21 C 6.496021 8.747355 3.729598 4.825977 7.662578 22 C 7.214264 9.458634 4.874459 3.504821 8.268900 23 C 7.142380 9.340870 5.087480 2.591568 8.101214 24 C 6.330300 8.485426 4.253430 3.507516 7.291780 25 C 5.505309 7.692214 2.874896 4.829069 6.604278 26 C 4.049403 4.385669 4.434311 11.357798 4.680795 27 C 4.428620 4.484349 5.199639 11.543101 4.807037 28 C 5.516946 5.070735 6.545652 12.860909 5.664442 29 C 6.207317 5.543460 7.212757 13.939288 6.343542 30 C 5.943762 5.459932 6.686797 13.796043 6.248116 31 C 4.931889 4.901223 5.360140 12.569326 5.465813 32 H 2.097562 2.150169 6.318002 9.564816 1.080791 33 H 3.230396 2.144058 6.154388 12.243394 3.145152 34 H 3.198020 4.967356 1.952886 8.165284 4.324432 35 H 5.089135 6.144593 3.317534 10.940727 6.149938 36 H 6.896231 8.937420 3.344529 7.700265 8.193620 37 H 6.861321 9.070665 4.065372 5.629682 8.054566 38 H 8.040349 10.265393 5.831508 3.484194 9.062561 39 H 6.593281 8.630408 4.893839 3.489311 7.432172 40 H 5.103912 7.182571 2.528731 5.642979 6.180315 41 H 4.215579 4.531991 4.952707 10.747937 4.598494 42 H 7.154838 6.270291 8.285657 14.942886 7.170450 43 H 6.736181 6.136519 7.440093 14.699248 7.017242 44 H 3.260698 3.963285 4.084142 10.962327 4.120352 45 H 2.510912 4.179300 2.755044 9.206341 3.738937 46 H 5.626184 6.940575 3.005869 9.654550 6.647231 47 H 6.630828 7.919950 3.470560 10.541470 7.735755 48 H 6.094847 6.952465 4.187728 11.337911 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892666 3.919337 2.561358 1.535075 0.000000 16 C 5.457206 2.975916 2.527140 1.506715 2.481797 17 C 7.231214 4.806169 4.827119 3.916586 4.667200 18 C 6.671943 4.391122 4.280198 3.673763 4.351438 19 C 10.336941 8.958761 8.936027 8.923495 9.274998 20 C 7.371768 5.364809 5.292377 4.938434 5.488184 21 C 8.350903 6.398424 6.529353 6.144769 6.774788 22 C 9.221247 7.474570 7.595021 7.342046 7.890832 23 C 9.219846 7.666282 7.631701 7.541351 7.940090 24 C 8.341026 6.828405 6.606699 6.600967 6.881475 25 C 7.374193 5.635060 5.354023 5.240923 5.571432 26 C 3.312536 2.514833 1.525451 2.537103 2.999979 27 C 3.715947 3.580501 2.535355 3.621632 3.665339 28 C 4.381832 4.716008 3.805715 4.765000 4.657189 29 C 4.702323 5.073127 4.347236 5.118542 5.097995 30 C 4.384544 4.384826 3.844026 4.417015 4.640889 31 C 3.694733 3.103789 2.557414 3.121951 3.619513 32 H 3.128973 4.458040 5.221411 6.626503 7.627090 33 H 1.080455 2.865655 3.583179 4.880842 5.917546 34 H 4.342254 2.648818 1.931198 2.502539 3.100594 35 H 4.928397 2.743331 2.164447 1.092082 2.154363 36 H 8.155196 5.767135 5.886463 4.952469 5.664057 37 H 8.594171 6.547886 6.815852 6.306810 7.048576 38 H 10.055250 8.333144 8.554502 8.271945 8.869205 39 H 8.588132 7.286061 6.949599 7.077634 7.223989 40 H 6.829358 5.151242 4.640706 4.617642 4.798993 41 H 3.990302 3.823663 2.730554 3.865594 3.818445 42 H 5.532897 6.119874 5.430001 6.168894 6.061754 43 H 5.036886 5.061328 4.689296 5.087905 5.351961 44 H 2.734080 1.090068 2.183940 2.822208 4.232529 45 H 3.301205 1.089484 2.177269 2.732130 4.177778 46 H 6.056040 4.216840 2.778461 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028506 2.501374 3.717409 1.398649 22 C 5.973413 4.403359 3.772169 2.452423 2.418871 23 C 6.320657 5.197908 4.267122 1.434583 2.793468 24 C 5.540555 4.933103 3.762760 2.453494 2.418333 25 C 4.158851 3.753457 2.486645 3.719286 1.397793 26 C 3.869796 6.254679 5.767531 10.307005 6.776829 27 C 4.879858 7.248538 6.572461 10.556405 7.393288 28 C 6.129545 8.535114 7.920947 11.893996 8.770885 29 C 6.575779 8.987950 8.559431 12.933112 9.559752 30 C 5.868210 8.213338 7.964281 12.739846 9.098863 31 C 4.528698 6.855388 6.612103 11.493220 7.768671 32 H 6.751824 7.928875 7.026127 8.816152 7.098821 33 H 5.744772 7.656008 7.228760 11.259767 8.076937 34 H 2.467274 4.218268 3.204007 7.109721 3.804244 35 H 2.119875 4.263836 4.331059 9.801470 5.703165 36 H 3.490500 1.079167 2.204084 6.596976 2.931632 37 H 4.821440 2.743458 2.723895 4.582592 2.157505 38 H 6.860561 5.068656 4.645480 2.670945 3.401847 39 H 6.182572 5.870449 4.631783 2.672999 3.401125 40 H 3.779632 4.020331 2.684835 4.592615 2.146828 41 H 4.903426 7.154517 6.304343 9.804183 6.939062 42 H 7.639337 10.053446 9.635280 13.952139 10.629983 43 H 6.507177 8.765578 8.657459 13.625016 9.866911 44 H 3.397372 5.168215 5.019729 9.875382 6.133307 45 H 2.561046 3.946366 3.543876 8.121183 4.481850 46 H 2.769888 4.798011 4.201679 8.595232 5.103341 47 H 2.685933 4.466501 4.389507 9.436515 5.581847 48 H 3.436699 5.699869 5.407985 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040433 9.082083 9.041517 7.941109 6.731935 27 C 8.716757 9.626849 9.388705 8.175460 7.089961 28 C 10.096926 11.008834 10.748987 9.515178 8.452090 29 C 10.847935 11.858873 11.725695 10.547485 9.403889 30 C 10.320631 11.430077 11.458571 10.375117 9.144424 31 C 8.965915 10.097683 10.184765 9.151965 7.891112 32 H 7.860060 8.297122 8.026052 7.273525 6.779191 33 H 9.084932 10.039340 10.093032 9.195379 8.148850 34 H 5.125477 6.013228 5.855769 4.742192 3.559137 35 H 6.797682 8.066531 8.396161 7.543707 6.170774 36 H 2.929167 4.245974 5.260098 5.269068 4.273405 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141651 1.082833 41 H 8.281429 9.077255 8.707458 7.441558 6.456959 42 H 11.924970 12.925338 12.764094 11.565625 10.443226 43 H 11.041007 12.202592 12.315046 11.278565 10.015409 44 H 7.088255 8.241818 8.554320 7.783765 6.553611 45 H 5.413137 6.510369 6.809741 6.096615 4.911568 46 H 6.457072 7.444764 7.323627 6.168397 4.938020 47 H 6.777607 7.933575 8.086878 7.122811 5.810606 48 H 7.837584 8.941630 8.944107 7.835826 6.553224 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647898 6.481396 7.248871 7.254945 33 H 3.143352 3.631263 4.037489 4.053792 3.611998 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759320 4.034480 4.986284 5.041553 4.089580 36 H 7.308619 8.323799 9.604946 10.027232 9.208438 37 H 8.336622 9.153006 10.518418 11.155104 10.503780 38 H 10.057329 10.647564 12.031141 12.851028 12.375830 39 H 8.167644 8.218702 9.506758 10.632038 10.600665 40 H 5.917656 6.159628 7.500079 8.501843 8.334730 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957172 4.024982 45 H 3.460288 4.489795 5.708506 6.125770 5.418168 46 H 3.319378 3.650652 4.732873 5.439528 5.223039 47 H 4.010418 4.727011 5.639306 5.963917 5.412880 48 H 2.673592 3.195736 3.931871 4.243834 3.859681 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953915 4.925426 0.000000 35 H 2.823177 7.125536 4.807302 3.501508 0.000000 36 H 7.853477 8.734408 8.586553 5.257765 5.208229 37 H 9.127804 8.318627 9.264308 5.652870 6.806454 38 H 11.028332 9.047106 10.877842 7.035091 8.933792 39 H 9.452507 7.325604 9.465723 5.025034 8.083112 40 H 7.139402 6.425041 7.563244 2.775692 5.630868 41 H 3.363095 5.297697 4.176880 3.177365 4.518860 42 H 3.383894 8.033398 4.818171 6.932242 6.048317 43 H 2.131928 8.044208 4.130803 6.555810 4.557421 44 H 2.788379 5.156168 2.700321 3.637929 2.575056 45 H 4.093897 4.587230 3.794581 2.552584 3.023267 46 H 4.244825 7.389574 6.232612 2.674046 3.059627 47 H 4.434446 8.579527 6.846443 3.908765 2.518377 48 H 3.076389 7.890699 5.746288 3.772765 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317604 0.000000 38 H 4.709912 2.457952 0.000000 39 H 6.280779 4.949934 4.294680 0.000000 40 H 4.741731 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829057 10.120202 7.382106 5.480930 42 H 11.088647 12.237487 13.922590 11.609509 9.521068 43 H 9.711297 11.139972 13.116305 11.557297 9.248435 44 H 6.063967 7.097032 9.046769 8.298623 6.114231 45 H 4.854847 5.511840 7.326655 6.668356 4.602436 46 H 5.806286 6.889210 8.469987 6.394319 4.056806 47 H 5.354108 6.961483 8.863548 7.541125 5.151268 48 H 6.693239 8.111953 9.929904 8.103351 5.716785 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499715 0.000000 45 H 4.572654 7.183337 6.061999 1.771437 0.000000 46 H 3.491643 6.394389 6.056858 4.763874 4.403368 47 H 4.895425 6.878322 5.991857 4.922461 4.823800 48 H 3.557343 5.139914 4.555429 4.423389 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933616426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000005 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000170 -0.000000430 -0.000000494 2 9 0.000000130 0.000000095 -0.000000021 3 9 0.000000605 0.000000835 0.000000348 4 8 0.000000136 0.000000200 0.000000103 5 7 -0.000000179 0.000000199 0.000000413 6 7 -0.000000304 0.000000110 0.000000497 7 7 -0.000000273 0.000000361 0.000000712 8 7 -0.000000068 -0.000000190 -0.000000183 9 7 -0.000000381 -0.000000473 -0.000000056 10 6 -0.000000317 0.000000175 0.000000777 11 6 -0.000000251 0.000000179 0.000000573 12 6 -0.000000130 -0.000000002 0.000000158 13 6 0.000000096 0.000000145 0.000000033 14 6 0.000000164 -0.000000003 -0.000000243 15 6 0.000000388 0.000000064 -0.000000392 16 6 0.000000088 -0.000000245 -0.000000246 17 6 -0.000000124 -0.000000566 -0.000000467 18 6 -0.000000106 -0.000000381 -0.000000377 19 6 -0.000000461 -0.000000390 -0.000000205 20 6 -0.000000201 -0.000000398 -0.000000325 21 6 -0.000000352 -0.000000627 -0.000000324 22 6 -0.000000401 -0.000000640 -0.000000265 23 6 -0.000000293 -0.000000435 -0.000000178 24 6 -0.000000158 -0.000000214 -0.000000101 25 6 -0.000000104 -0.000000204 -0.000000144 26 6 0.000000246 0.000000282 0.000000094 27 6 0.000000349 0.000000488 0.000000212 28 6 0.000000474 0.000000658 0.000000263 29 6 0.000000489 0.000000632 0.000000227 30 6 0.000000348 0.000000449 0.000000151 31 6 0.000000227 0.000000284 0.000000082 32 1 -0.000000368 0.000000261 0.000000849 33 1 -0.000000112 0.000000288 0.000000573 34 1 0.000000063 0.000000069 -0.000000004 35 1 0.000000112 -0.000000077 -0.000000264 36 1 -0.000000309 -0.000000696 -0.000000552 37 1 -0.000000476 -0.000000737 -0.000000365 38 1 -0.000000560 -0.000000762 -0.000000304 39 1 -0.000000067 -0.000000085 -0.000000058 40 1 0.000000042 -0.000000072 -0.000000133 41 1 0.000000359 0.000000516 0.000000215 42 1 0.000000577 0.000000770 0.000000284 43 1 0.000000350 0.000000421 0.000000112 44 1 -0.000000151 -0.000000046 0.000000163 45 1 -0.000000218 -0.000000144 0.000000091 46 1 0.000000409 0.000000151 -0.000000337 47 1 0.000000407 -0.000000025 -0.000000554 48 1 0.000000479 0.000000207 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000038 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= -3.82D-11 DEPred=-5.37D-11 R= 7.12D-01 Trust test= 7.12D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00267 0.00329 0.00366 0.00784 Eigenvalues --- 0.00974 0.01032 0.01341 0.01405 0.01649 Eigenvalues --- 0.01818 0.01903 0.02014 0.02114 0.02126 Eigenvalues --- 0.02176 0.02188 0.02216 0.02217 0.02224 Eigenvalues --- 0.02230 0.02237 0.02248 0.02263 0.02265 Eigenvalues --- 0.02278 0.02290 0.02296 0.02304 0.02330 Eigenvalues --- 0.02434 0.02509 0.02547 0.03291 0.04310 Eigenvalues --- 0.04697 0.05028 0.05113 0.05398 0.05531 Eigenvalues --- 0.05620 0.05950 0.06600 0.06807 0.06946 Eigenvalues --- 0.07168 0.08312 0.08927 0.09528 0.12661 Eigenvalues --- 0.15295 0.15542 0.15811 0.15911 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16016 0.16028 0.16336 0.17236 0.17487 Eigenvalues --- 0.19143 0.19205 0.20763 0.22028 0.22099 Eigenvalues --- 0.22576 0.22967 0.23189 0.23516 0.23740 Eigenvalues --- 0.24061 0.24591 0.24801 0.24973 0.24994 Eigenvalues --- 0.25072 0.25341 0.25475 0.25846 0.26610 Eigenvalues --- 0.27634 0.29054 0.29524 0.30434 0.30881 Eigenvalues --- 0.32827 0.33906 0.34162 0.34544 0.34663 Eigenvalues --- 0.34725 0.34938 0.35015 0.35115 0.35466 Eigenvalues --- 0.35532 0.35551 0.35569 0.35587 0.35648 Eigenvalues --- 0.35765 0.35935 0.36071 0.36303 0.37284 Eigenvalues --- 0.39058 0.39595 0.40217 0.42275 0.42757 Eigenvalues --- 0.43397 0.43889 0.45830 0.46096 0.46610 Eigenvalues --- 0.47012 0.47242 0.47295 0.47880 0.48122 Eigenvalues --- 0.48441 0.48910 0.49853 0.51836 0.52313 Eigenvalues --- 0.52833 0.53955 0.54239 0.55796 0.59750 Eigenvalues --- 0.64976 0.67445 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.76707844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07378803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 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0.00000 -0.00000 -0.00000 -3.13994 D85 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11650 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D91 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D92 -3.13074 -0.00000 0.00000 -0.00000 -0.00000 -3.13074 D93 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D96 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12505 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.016135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928275 6.666803 2 9 0 -2.010745 10.807669 2.820751 3 9 0 2.349031 9.406366 -0.071940 4 8 0 1.087318 8.425781 4.448303 5 7 0 1.127517 11.186789 5.096721 6 7 0 2.119154 10.907697 5.972499 7 7 0 2.735310 12.582022 4.589402 8 7 0 -0.487345 7.382546 6.488939 9 7 0 3.761457 4.252688 11.999749 10 6 0 3.055865 11.767532 5.628252 11 6 0 1.517455 12.184109 4.282640 12 6 0 -0.104811 10.428553 5.106725 13 6 0 -0.056363 9.192572 4.169301 14 6 0 -1.346828 8.332251 4.367485 15 6 0 -1.354409 7.107835 3.441631 16 6 0 -1.471168 7.876924 5.798362 17 6 0 -2.190556 7.235658 8.031533 18 6 0 -0.870976 7.018651 7.765214 19 6 0 2.981964 4.723771 11.286243 20 6 0 0.123614 6.437369 8.684355 21 6 0 -0.112462 6.380362 10.061758 22 6 0 0.818397 5.817829 10.916928 23 6 0 2.013409 5.306395 10.402798 24 6 0 2.264296 5.366644 9.029853 25 6 0 1.324663 5.928356 8.182147 26 6 0 0.058726 9.653788 2.719806 27 6 0 1.168868 9.310354 1.952781 28 6 0 1.266869 9.753459 0.645393 29 6 0 0.295534 10.538311 0.050610 30 6 0 -0.817122 10.888798 0.804691 31 6 0 -0.912045 10.444203 2.109786 32 1 0 4.002386 11.814588 6.147860 33 1 0 0.888604 12.583488 3.500064 34 1 0 0.945325 8.005937 5.317360 35 1 0 -2.208099 8.961255 4.132520 36 1 0 -2.740499 7.011569 8.932615 37 1 0 -1.024824 6.794645 10.475521 38 1 0 0.629640 5.779469 11.983396 39 1 0 3.192143 4.971372 8.633048 40 1 0 1.514399 5.970777 7.116911 41 1 0 1.950864 8.701025 2.384548 42 1 0 0.412453 10.864225 -0.975668 43 1 0 -1.611961 11.500789 0.395477 44 1 0 -0.927151 11.085596 4.823355 45 1 0 -0.254341 10.104960 6.136241 46 1 0 -0.464693 6.500673 3.615422 47 1 0 -2.238530 6.494267 3.627271 48 1 0 -1.365803 7.414816 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900069 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233239 4.794379 0.000000 5 N 5.468512 3.895185 5.601523 2.836411 0.000000 6 N 5.941223 5.196113 6.232341 3.089946 1.352118 7 N 7.652969 5.366703 5.653505 4.473268 2.188389 8 N 2.551934 5.244790 7.428729 2.780665 4.361000 9 N 9.344258 12.670442 13.201553 9.032721 10.132679 10 C 7.223326 5.871451 6.210226 4.053981 2.082861 11 C 6.630879 4.059545 5.231610 3.786488 1.345149 12 C 4.113011 3.000332 5.821064 2.421938 1.446947 13 C 4.043258 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875508 2.437282 3.847410 15 C 3.701024 3.808549 5.598562 2.951677 5.053429 16 C 1.736377 4.212668 7.168930 2.944444 4.266224 17 C 1.719250 6.320114 9.538664 5.000038 5.935838 18 C 2.540901 6.332728 8.802875 4.100832 5.337434 19 C 8.190256 11.558786 12.301855 8.003248 9.138915 20 C 3.985957 7.618193 9.510001 4.777723 6.036218 21 C 4.702077 8.696937 10.858521 6.093774 7.020747 22 C 6.074455 9.922230 11.660861 6.979745 7.924400 23 C 6.760553 10.195355 11.253556 6.785589 7.969836 24 C 6.291626 9.296971 9.958372 5.633311 7.115889 25 C 4.977300 7.979800 9.015311 4.498339 6.099987 26 C 5.268107 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648915 3.661568 28 C 7.587669 4.072628 1.343918 4.032009 4.678479 29 C 7.827863 3.614576 2.348014 4.942612 5.155187 30 C 6.912359 2.344316 3.604249 4.792625 4.721434 31 C 5.598884 1.358205 4.058528 3.679693 3.692292 32 H 8.002574 6.945595 6.871610 4.782273 3.124724 33 H 6.827746 3.467164 4.998617 4.269095 2.134750 34 H 4.145755 4.777145 5.742486 0.975546 3.193697 35 H 2.841843 2.273528 6.216353 3.353539 4.124199 36 H 2.455347 7.231722 10.616986 6.063104 6.863534 37 H 4.426095 8.698960 11.377738 6.591593 7.270144 38 H 6.772663 10.780004 12.705975 7.999378 8.770022 39 H 7.115432 9.742444 9.805959 5.820251 7.443097 40 H 4.917230 7.367439 8.011209 3.651152 5.606926 41 H 6.571763 4.508057 2.586576 2.254009 3.769987 42 H 8.859712 4.504208 2.586969 5.985058 6.122848 43 H 7.344879 2.553703 4.504947 5.759096 5.450232 44 H 4.190003 2.293871 6.125120 3.357583 2.075242 45 H 3.523550 3.817228 6.768094 2.732915 2.039728 46 H 4.200601 4.644566 5.473274 2.609304 5.166146 47 H 3.440332 4.394064 6.573447 3.932696 5.958969 48 H 4.593705 3.479812 4.883606 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414435 6.405334 0.000000 9 N 9.127652 11.195714 7.630029 0.000000 10 C 1.317289 1.358439 5.702914 9.877586 0.000000 11 C 2.201566 1.317425 5.651724 11.291445 2.085883 12 C 2.434166 3.601575 3.366750 10.030110 3.471992 13 C 3.305458 4.411156 2.973662 10.014695 4.294755 14 C 4.606737 5.896919 2.478149 10.049321 5.724893 15 C 5.736714 6.928918 3.180150 10.371370 6.778245 16 C 4.701736 6.426039 1.299698 8.886655 5.971582 17 C 6.024707 8.043385 2.302629 7.750568 7.337478 18 C 5.222967 7.351338 1.381473 6.858664 6.522159 19 C 8.198857 10.327663 6.489940 1.156987 9.035093 20 C 5.596443 7.832391 2.467079 5.385032 6.807973 21 C 6.496069 8.747404 3.729604 4.825977 7.662629 22 C 7.214299 9.458671 4.874463 3.504821 8.268938 23 C 7.142360 9.340848 5.087481 2.591568 8.101191 24 C 6.330224 8.485348 4.253426 3.507516 7.291696 25 C 5.505234 7.692140 2.874890 4.829069 6.604197 26 C 4.049403 4.385664 4.434310 11.357792 4.680792 27 C 4.428621 4.484343 5.199636 11.543096 4.807033 28 C 5.516948 5.070729 6.545650 12.860903 5.664440 29 C 6.207319 5.543456 7.212756 13.939283 6.343540 30 C 5.943763 5.459929 6.686796 13.796038 6.248115 31 C 4.931890 4.901221 5.360139 12.569321 5.465812 32 H 2.097562 2.150169 6.317992 9.564778 1.080792 33 H 3.230397 2.144057 6.154381 12.243371 3.145152 34 H 3.198014 4.967346 1.952885 8.165280 4.324423 35 H 5.089133 6.144590 3.317533 10.940726 6.149936 36 H 6.896254 8.937445 3.344529 7.700270 8.193646 37 H 6.861414 9.070762 4.065384 5.629680 8.054666 38 H 8.040414 10.265462 5.831515 3.484194 9.062633 39 H 6.593162 8.630282 4.893832 3.489312 7.432037 40 H 5.103781 7.182443 2.528719 5.642978 6.180177 41 H 4.215579 4.531983 4.952704 10.747931 4.598489 42 H 7.154840 6.270287 8.285656 14.942880 7.170449 43 H 6.736183 6.136517 7.440092 14.699242 7.017242 44 H 3.260698 3.963287 4.084138 10.962312 4.120353 45 H 2.510912 4.179302 2.755036 9.206326 3.738939 46 H 5.626183 6.940567 3.005880 9.654570 6.647226 47 H 6.630827 7.919946 3.470566 10.541484 7.735752 48 H 6.094850 6.952462 4.187736 11.337926 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892662 3.919337 2.561359 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231232 4.806185 4.827125 3.916586 4.667192 18 C 6.671947 4.391128 4.280201 3.673764 4.351440 19 C 10.336919 8.958748 8.936022 8.923496 9.275011 20 C 7.371764 5.364807 5.292377 4.938435 5.488190 21 C 8.350947 6.398457 6.529374 6.144777 6.774786 22 C 9.221279 7.474594 7.595036 7.342052 7.890834 23 C 9.219828 7.666272 7.631698 7.541352 7.940102 24 C 8.340960 6.828361 6.606675 6.600963 6.881496 25 C 7.374128 5.635014 5.353996 5.240918 5.571452 26 C 3.312532 2.514834 1.525451 2.537102 2.999977 27 C 3.715943 3.580502 2.535355 3.621630 3.665336 28 C 4.381828 4.716009 3.805715 4.764999 4.657185 29 C 4.702321 5.073128 4.347236 5.118542 5.097991 30 C 4.384543 4.384828 3.844026 4.417015 4.640885 31 C 3.694731 3.103790 2.557415 3.121951 3.619510 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583176 4.880840 5.917542 34 H 4.342246 2.648815 1.931197 2.502541 3.100600 35 H 4.928395 2.743330 2.164446 1.092082 2.154364 36 H 8.155219 5.767154 5.886470 4.952468 5.664046 37 H 8.594258 6.547952 6.815892 6.306824 7.048568 38 H 10.055310 8.333186 8.554528 8.271954 8.869202 39 H 8.588027 7.285992 6.949558 7.077626 7.224016 40 H 6.829245 5.151160 4.640654 4.617632 4.799025 41 H 3.990297 3.823663 2.730553 3.865593 3.818444 42 H 5.532895 6.119876 5.430001 6.168893 6.061749 43 H 5.036885 5.061329 4.689296 5.087905 5.351957 44 H 2.734082 1.090068 2.183941 2.822208 4.232528 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056033 4.216840 2.778459 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246040 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254684 5.767533 10.307000 6.776829 27 C 4.879857 7.248539 6.572461 10.556400 7.393286 28 C 6.129544 8.535114 7.920947 11.893990 8.770883 29 C 6.575779 8.987953 8.559432 12.933107 9.559751 30 C 5.868212 8.213343 7.964284 12.739841 9.098863 31 C 4.528700 6.855395 6.612106 11.493216 7.768671 32 H 6.751825 7.928894 7.026130 8.816118 7.098814 33 H 5.744775 7.656025 7.228764 11.259747 8.076934 34 H 2.467275 4.218272 3.204009 7.109717 3.804243 35 H 2.119875 4.263835 4.331059 9.801468 5.703164 36 H 3.490499 1.079167 2.204085 6.596981 2.931634 37 H 4.821449 2.743447 2.723897 4.582591 2.157506 38 H 6.860565 5.068650 4.645479 2.670945 3.401848 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154516 6.304342 9.804177 6.939059 42 H 7.639337 10.053448 9.635281 13.952133 10.629982 43 H 6.507180 8.765585 8.657462 13.625011 9.866912 44 H 3.397376 5.168232 5.019734 9.875369 6.133306 45 H 2.561049 3.946385 3.543881 8.121170 4.481848 46 H 2.769889 4.798004 4.201683 8.595250 5.103351 47 H 2.685930 4.466484 4.389505 9.436528 5.581850 48 H 3.436698 5.699861 5.407987 10.257087 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082098 9.041514 7.941085 6.731910 27 C 8.716775 9.626864 9.388701 8.175436 7.089935 28 C 10.096943 11.008849 10.748983 9.515155 8.452065 29 C 10.847954 11.858888 11.725691 10.547463 9.403866 30 C 10.320651 11.430092 11.458568 10.375095 9.144402 31 C 8.965935 10.097699 10.184762 9.151943 7.891090 32 H 7.860114 8.297164 8.026026 7.273433 6.779104 33 H 9.084973 10.039370 10.093017 9.195321 8.148793 34 H 5.125497 6.013243 5.855767 4.742167 3.559107 35 H 6.797688 8.066536 8.396160 7.543700 6.170767 36 H 2.929157 4.245969 5.260103 5.269080 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400874 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281446 9.077269 8.707453 7.441533 6.456932 42 H 11.924988 12.925353 12.764090 11.565602 10.443203 43 H 11.041027 12.202607 12.315043 11.278544 10.015388 44 H 7.088287 8.241841 8.554310 7.783724 6.553569 45 H 5.413173 6.510394 6.809730 6.096569 4.911518 46 H 6.457073 7.444770 7.323644 6.168425 4.938048 47 H 6.777592 7.933566 8.086889 7.122841 5.810636 48 H 7.837585 8.941634 8.944120 7.835846 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647894 6.481392 7.248869 7.254944 33 H 3.143349 3.631259 4.037486 4.053791 3.611996 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308624 8.323800 9.604947 10.027234 9.208444 37 H 8.336660 9.153042 10.518453 11.155141 10.503818 38 H 10.057355 10.647589 12.031166 12.851054 12.375856 39 H 8.167604 8.218660 9.506717 10.631999 10.600628 40 H 5.917609 6.159578 7.500033 8.501801 8.334689 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973031 4.903436 4.957174 4.024985 45 H 3.460289 4.489795 5.708506 6.125771 5.418169 46 H 3.319372 3.650644 4.732863 5.439518 5.223031 47 H 4.010418 4.727010 5.639304 5.963915 5.412879 48 H 2.673593 3.195738 3.931870 4.243831 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953906 4.925420 0.000000 35 H 2.823180 7.125534 4.807301 3.501508 0.000000 36 H 7.853484 8.734435 8.586575 5.257769 5.208228 37 H 9.127842 8.318733 9.264389 5.652905 6.806467 38 H 11.028359 9.047185 10.877897 7.035116 8.933799 39 H 9.452469 7.325453 9.465628 5.024994 8.083101 40 H 7.139360 6.424894 7.563144 2.775627 5.630856 41 H 3.363095 5.297691 4.176876 3.177364 4.518861 42 H 3.383894 8.033397 4.818170 6.932241 6.048320 43 H 2.131927 8.044208 4.130802 6.555810 4.557423 44 H 2.788381 5.156169 2.700323 3.637926 2.575054 45 H 4.093897 4.587232 3.794582 2.552580 3.023264 46 H 4.244819 7.389569 6.232604 2.674054 3.059627 47 H 4.434447 8.579523 6.846441 3.908769 2.518379 48 H 3.076385 7.890699 5.746285 3.772774 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280795 4.949933 4.294680 0.000000 40 H 4.741749 4.290300 4.949957 2.472308 0.000000 41 H 8.230451 8.829091 10.120227 7.382062 5.480877 42 H 11.088649 12.237523 13.922616 11.609471 9.521027 43 H 9.711304 11.140010 13.116331 11.557261 9.248397 44 H 6.063987 7.097097 9.046810 8.298559 6.114159 45 H 4.854869 5.511912 7.326699 6.668285 4.602350 46 H 5.806277 6.889204 8.469988 6.394356 4.056849 47 H 5.354087 6.961453 8.863529 7.541168 5.151321 48 H 6.693228 8.111949 9.929905 8.103377 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462839 5.955855 4.499718 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491636 6.394378 6.056850 4.763873 4.403369 47 H 4.895423 6.878320 5.991857 4.922462 4.823799 48 H 3.557347 5.139910 4.555423 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936080348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000024 -0.000013 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3158 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000063 -0.000000504 -0.000000496 2 9 0.000000129 0.000000084 0.000000055 3 9 0.000000504 0.000000884 0.000000419 4 8 -0.000000034 0.000000185 0.000000136 5 7 -0.000000128 -0.000000193 0.000000415 6 7 -0.000000433 0.000000257 0.000000388 7 7 -0.000000261 0.000000329 0.000000847 8 7 0.000000038 -0.000000207 -0.000000135 9 7 -0.000000429 -0.000000431 -0.000000103 10 6 -0.000000342 0.000000152 0.000000690 11 6 0.000000016 0.000000456 0.000000690 12 6 -0.000000186 -0.000000046 0.000000293 13 6 0.000000354 0.000000209 -0.000000080 14 6 0.000000075 -0.000000212 -0.000000197 15 6 0.000000562 0.000000153 -0.000000342 16 6 -0.000000040 -0.000000140 -0.000000347 17 6 -0.000000343 -0.000000562 -0.000000327 18 6 -0.000000150 -0.000000306 -0.000000613 19 6 -0.000000368 -0.000000465 -0.000000117 20 6 -0.000000199 -0.000000448 -0.000000084 21 6 -0.000000370 -0.000000560 -0.000000323 22 6 -0.000000271 -0.000000681 -0.000000308 23 6 -0.000000397 -0.000000376 -0.000000180 24 6 -0.000000093 -0.000000258 -0.000000010 25 6 -0.000000131 -0.000000256 -0.000000205 26 6 0.000000138 0.000000343 0.000000135 27 6 0.000000347 0.000000534 0.000000138 28 6 0.000000617 0.000000580 0.000000167 29 6 0.000000437 0.000000677 0.000000296 30 6 0.000000379 0.000000439 0.000000081 31 6 0.000000266 0.000000226 0.000000116 32 1 -0.000000420 0.000000273 0.000000816 33 1 -0.000000225 0.000000249 0.000000451 34 1 0.000000038 0.000000080 0.000000037 35 1 0.000000122 -0.000000073 -0.000000323 36 1 -0.000000254 -0.000000737 -0.000000534 37 1 -0.000000489 -0.000000700 -0.000000423 38 1 -0.000000540 -0.000000764 -0.000000319 39 1 -0.000000089 -0.000000094 -0.000000050 40 1 -0.000000006 -0.000000050 -0.000000214 41 1 0.000000363 0.000000511 0.000000201 42 1 0.000000578 0.000000768 0.000000278 43 1 0.000000368 0.000000417 0.000000097 44 1 -0.000000181 0.000000008 0.000000081 45 1 -0.000000200 -0.000000113 0.000000134 46 1 0.000000347 0.000000153 -0.000000362 47 1 0.000000359 -0.000000034 -0.000000550 48 1 0.000000480 0.000000243 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 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 0.000000205 RMS 0.000000050 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 DE= -3.77D-11 DEPred=-2.02D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00265 0.00324 0.00365 0.00785 Eigenvalues --- 0.00970 0.01031 0.01345 0.01446 0.01652 Eigenvalues --- 0.01818 0.01902 0.02012 0.02114 0.02126 Eigenvalues --- 0.02176 0.02188 0.02216 0.02217 0.02224 Eigenvalues --- 0.02230 0.02237 0.02248 0.02263 0.02265 Eigenvalues --- 0.02279 0.02292 0.02296 0.02304 0.02330 Eigenvalues --- 0.02436 0.02510 0.02547 0.03285 0.04334 Eigenvalues --- 0.04704 0.04994 0.05115 0.05410 0.05526 Eigenvalues --- 0.05621 0.05949 0.06594 0.06829 0.06949 Eigenvalues --- 0.07182 0.08312 0.08928 0.09535 0.12673 Eigenvalues --- 0.15275 0.15548 0.15805 0.15924 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16018 0.16028 0.16357 0.17186 0.17503 Eigenvalues --- 0.19146 0.19248 0.20778 0.22029 0.22137 Eigenvalues --- 0.22584 0.22967 0.23188 0.23513 0.23753 Eigenvalues --- 0.24072 0.24595 0.24804 0.24976 0.24994 Eigenvalues --- 0.25071 0.25381 0.25486 0.25844 0.26632 Eigenvalues --- 0.27698 0.29053 0.29526 0.30455 0.30918 Eigenvalues --- 0.32828 0.33928 0.34155 0.34548 0.34663 Eigenvalues --- 0.34724 0.34942 0.35029 0.35134 0.35466 Eigenvalues --- 0.35532 0.35556 0.35573 0.35589 0.35645 Eigenvalues --- 0.35769 0.35933 0.36077 0.36294 0.37313 Eigenvalues --- 0.39146 0.39591 0.40231 0.42290 0.42753 Eigenvalues --- 0.43408 0.43873 0.45961 0.46101 0.46620 Eigenvalues --- 0.47037 0.47262 0.47318 0.47907 0.48138 Eigenvalues --- 0.48470 0.48983 0.49973 0.51851 0.52302 Eigenvalues --- 0.52884 0.53945 0.54339 0.55813 0.59758 Eigenvalues --- 0.65018 0.67423 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.04702090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22875981D-03 Skip linear search -- no minimum in search direction. 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 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00000 -0.00000 1.23099 D6 -0.87996 -0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97662 0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 0.00000 0.00000 -3.11145 D13 0.03728 -0.00000 0.00000 -0.00000 -0.00000 0.03728 D14 -1.57842 -0.00000 0.00000 -0.00000 -0.00000 -1.57842 D15 2.56203 -0.00000 0.00000 -0.00000 -0.00000 2.56202 D16 0.52064 -0.00000 0.00000 -0.00000 -0.00000 0.52063 D17 1.52651 0.00000 0.00000 -0.00000 -0.00000 1.52651 D18 -0.61623 0.00000 0.00000 -0.00000 -0.00000 -0.61623 D19 -2.65761 0.00000 0.00000 -0.00000 -0.00000 -2.65762 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D27 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D28 0.01218 0.00000 0.00000 0.00000 0.00000 0.01218 D29 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D30 0.90252 0.00000 0.00000 -0.00000 -0.00000 0.90252 D31 3.02020 -0.00000 0.00000 -0.00000 -0.00000 3.02019 D32 -1.14488 -0.00000 0.00000 -0.00000 -0.00000 -1.14488 D33 3.03232 0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13319 -0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 -0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95744 0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 -0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08537 -0.00000 0.00000 -0.00000 -0.00000 1.08537 D41 -3.13281 0.00000 0.00000 -0.00000 -0.00000 -3.13281 D42 3.12510 -0.00000 0.00000 -0.00000 -0.00000 3.12510 D43 -1.02828 -0.00000 0.00000 -0.00000 -0.00000 -1.02828 D44 1.03672 0.00000 0.00000 -0.00000 -0.00000 1.03672 D45 1.01570 0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13767 0.00000 0.00000 -0.00000 -0.00000 -3.13768 D47 -1.07267 0.00000 0.00000 -0.00000 -0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 0.00000 0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 D50 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06312 D51 -1.06035 -0.00000 0.00000 0.00000 0.00000 -1.06035 D52 -2.11045 0.00000 0.00000 0.00000 0.00000 -2.11045 D53 1.04927 0.00000 0.00000 0.00000 0.00000 1.04927 D54 0.99924 0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 0.00000 0.00000 -1.14491 D58 0.95045 0.00000 0.00000 0.00000 0.00000 0.95045 D59 3.04298 0.00000 0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11213 0.00000 0.00000 0.00000 0.00000 -1.11213 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38019 0.00000 0.00000 0.00001 0.00001 2.38020 D64 -0.79139 0.00000 0.00000 0.00001 0.00001 -0.79138 D65 -1.75137 0.00000 0.00000 0.00001 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D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.439860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928258 6.666796 2 9 0 -2.010745 10.807675 2.820756 3 9 0 2.349024 9.406365 -0.071944 4 8 0 1.087315 8.425777 4.448301 5 7 0 1.127522 11.186781 5.096724 6 7 0 2.119154 10.907686 5.972507 7 7 0 2.735324 12.582006 4.589411 8 7 0 -0.487347 7.382548 6.488938 9 7 0 3.761465 4.252713 11.999753 10 6 0 3.055870 11.767516 5.628262 11 6 0 1.517468 12.184099 4.282645 12 6 0 -0.104810 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346831 8.332251 4.367483 15 6 0 -1.354414 7.107838 3.441627 16 6 0 -1.471170 7.876921 5.798359 17 6 0 -2.190561 7.235643 8.031527 18 6 0 -0.870978 7.018647 7.765210 19 6 0 2.981969 4.723790 11.286246 20 6 0 0.123614 6.437370 8.684353 21 6 0 -0.112464 6.380362 10.061756 22 6 0 0.818396 5.817835 10.916928 23 6 0 2.013412 5.306408 10.402799 24 6 0 2.264301 5.366658 9.029855 25 6 0 1.324666 5.928364 8.182147 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168864 9.310353 1.952778 28 6 0 1.266864 9.753460 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817124 10.888804 0.804693 31 6 0 -0.912046 10.444207 2.109789 32 1 0 4.002390 11.814567 6.147874 33 1 0 0.888622 12.583479 3.500065 34 1 0 0.945322 8.005935 5.317358 35 1 0 -2.208101 8.961258 4.132521 36 1 0 -2.740504 7.011548 8.932607 37 1 0 -1.024829 6.794641 10.475517 38 1 0 0.629638 5.779474 11.983395 39 1 0 3.192151 4.971391 8.633051 40 1 0 1.514404 5.970786 7.116912 41 1 0 1.950859 8.701022 2.384543 42 1 0 0.412449 10.864231 -0.975667 43 1 0 -1.611961 11.500798 0.395481 44 1 0 -0.927146 11.085598 4.823354 45 1 0 -0.254343 10.104957 6.136241 46 1 0 -0.464700 6.500674 3.615415 47 1 0 -2.238537 6.494272 3.627265 48 1 0 -1.365808 7.414822 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468522 3.895186 5.601525 2.836408 0.000000 6 N 5.941228 5.196114 6.232351 3.089946 1.352118 7 N 7.652980 5.366709 5.653508 4.473263 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360992 9 N 9.344258 12.670435 13.201553 9.032717 10.132658 10 C 7.223333 5.871454 6.210235 4.053978 2.082861 11 C 6.630891 4.059550 5.231609 3.786483 1.345149 12 C 4.113021 3.000330 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701018 3.808549 5.598559 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266224 17 C 1.719250 6.320117 9.538664 5.000039 5.935843 18 C 2.540900 6.332727 8.802875 4.100831 5.337431 19 C 8.190255 11.558780 12.301855 8.003245 9.138896 20 C 3.985957 7.618190 9.510002 4.777722 6.036209 21 C 4.702077 8.696933 10.858522 6.093773 7.020739 22 C 6.074454 9.922225 11.660861 6.979744 7.924387 23 C 6.760552 10.195350 11.253556 6.785586 7.969819 24 C 6.291626 9.296967 9.958371 5.633307 7.115871 25 C 4.977300 7.979797 9.015311 4.498335 6.099972 26 C 5.268109 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648916 3.661570 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827865 3.614576 2.348014 4.942613 5.155190 30 C 6.912362 2.344316 3.604249 4.792626 4.721437 31 C 5.598888 1.358205 4.058528 3.679693 3.692294 32 H 8.002578 6.945599 6.871623 4.782271 3.124724 33 H 6.827761 3.467171 4.998608 4.269088 2.134750 34 H 4.145756 4.777144 5.742488 0.975546 3.193691 35 H 2.841845 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231726 10.616986 6.063105 6.863541 37 H 4.426094 8.698957 11.377739 6.591593 7.270139 38 H 6.772663 10.779999 12.705976 7.999377 8.770011 39 H 7.115432 9.742439 9.805958 5.820246 7.443076 40 H 4.917229 7.367437 8.011208 3.651147 5.606910 41 H 6.571763 4.508057 2.586576 2.254011 3.769988 42 H 8.859713 4.504208 2.586969 5.985058 6.122851 43 H 7.344882 2.553704 4.504946 5.759096 5.450235 44 H 4.190019 2.293868 6.125118 3.357583 2.075242 45 H 3.523560 3.817224 6.768095 2.732917 2.039728 46 H 4.200594 4.644566 5.473272 2.609305 5.166145 47 H 3.440323 4.394063 6.573443 3.932697 5.958969 48 H 4.593700 3.479811 4.883602 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405324 0.000000 9 N 9.127625 11.195680 7.630029 0.000000 10 C 1.317289 1.358439 5.702902 9.877551 0.000000 11 C 2.201565 1.317425 5.651717 11.291420 2.085883 12 C 2.434166 3.601575 3.366746 10.030099 3.471991 13 C 3.305458 4.411155 2.973660 10.014690 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180154 10.371378 6.778244 16 C 4.701732 6.426038 1.299697 8.886655 5.971579 17 C 6.024707 8.043388 2.302629 7.750568 7.337478 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198832 10.327633 6.489940 1.156987 9.035061 20 C 5.596428 7.832377 2.467079 5.385032 6.807956 21 C 6.496055 8.747391 3.729603 4.825977 7.662613 22 C 7.214281 9.458652 4.874463 3.504821 8.268916 23 C 7.142337 9.340822 5.087481 2.591568 8.101162 24 C 6.330200 8.485320 4.253426 3.507516 7.291666 25 C 5.505213 7.692117 2.874891 4.829069 6.604172 26 C 4.049408 4.385667 4.434308 11.357788 4.680796 27 C 4.428628 4.484345 5.199636 11.543094 4.807040 28 C 5.516956 5.070734 6.545649 12.860902 5.664448 29 C 6.207326 5.543462 7.212755 13.939280 6.343549 30 C 5.943768 5.459937 6.686795 13.796034 6.248123 31 C 4.931894 4.901226 5.360138 12.569316 5.465817 32 H 2.097562 2.150169 6.317979 9.564736 1.080791 33 H 3.230396 2.144058 6.154376 12.243349 3.145152 34 H 3.198009 4.967337 1.952883 8.165276 4.324415 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896256 8.937452 3.344529 7.700269 8.193648 37 H 6.861404 9.070755 4.065383 5.629680 8.054655 38 H 8.040397 10.265444 5.831514 3.484193 9.062613 39 H 6.593134 8.630248 4.893833 3.489312 7.432001 40 H 5.103760 7.182418 2.528720 5.642978 6.180151 41 H 4.215587 4.531982 4.952704 10.747930 4.598494 42 H 7.154848 6.270295 8.285655 14.942878 7.170459 43 H 6.736187 6.136526 7.440091 14.699237 7.017249 44 H 3.260698 3.963288 4.084137 10.962303 4.120353 45 H 2.510911 4.179302 2.755032 9.206316 3.738938 46 H 5.626183 6.940564 3.005886 9.654581 6.647225 47 H 6.630826 7.919945 3.470573 10.541497 7.735751 48 H 6.094850 6.952461 4.187739 11.337934 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546285 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527141 1.506716 2.481796 17 C 7.231238 4.806192 4.827127 3.916586 4.667189 18 C 6.671944 4.391128 4.280201 3.673764 4.351441 19 C 10.336896 8.958738 8.936018 8.923497 9.275019 20 C 7.371754 5.364804 5.292375 4.938436 5.488194 21 C 8.350938 6.398454 6.529373 6.144776 6.774790 22 C 9.221265 7.474588 7.595034 7.342052 7.890839 23 C 9.219809 7.666264 7.631694 7.541353 7.940109 24 C 8.340939 6.828352 6.606671 6.600964 6.881504 25 C 7.374111 5.635007 5.353993 5.240919 5.571460 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073128 4.347236 5.118541 5.097989 30 C 4.384547 4.384827 3.844026 4.417015 4.640884 31 C 3.694735 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865656 3.583174 4.880841 5.917540 34 H 4.342239 2.648813 1.931197 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155229 5.767162 5.886473 4.952468 5.664043 37 H 8.594254 6.547951 6.815891 6.306823 7.048570 38 H 10.055298 8.333181 8.554526 8.271954 8.869207 39 H 8.588000 7.285981 6.949554 7.077628 7.224026 40 H 6.829226 5.151152 4.640650 4.617634 4.799034 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119875 5.430001 6.168893 6.061747 43 H 5.036891 5.061328 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056030 4.216841 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306996 6.776828 27 C 4.879856 7.248540 6.572461 10.556398 7.393286 28 C 6.129544 8.535115 7.920947 11.893989 8.770883 29 C 6.575779 8.987954 8.559432 12.933105 9.559751 30 C 5.868212 8.213345 7.964284 12.739838 9.098862 31 C 4.528701 6.855397 6.612106 11.493211 7.768670 32 H 6.751820 7.928892 7.026119 8.816079 7.098794 33 H 5.744777 7.656034 7.228763 11.259726 8.076926 34 H 2.467274 4.218273 3.204008 7.109714 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821448 2.743448 2.723896 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804177 6.939060 42 H 7.639337 10.053449 9.635281 13.952132 10.629982 43 H 6.507180 8.765587 8.657462 13.625007 9.866910 44 H 3.397382 5.168243 5.019738 9.875361 6.133305 45 H 2.561050 3.946392 3.543881 8.121160 4.481844 46 H 2.769889 4.798001 4.201685 8.595261 5.103357 47 H 2.685930 4.466481 4.389508 9.436540 5.581858 48 H 3.436698 5.699859 5.407989 10.257094 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082096 9.041511 7.941082 6.731908 27 C 8.716775 9.626863 9.388700 8.175434 7.089934 28 C 10.096944 11.008849 10.748982 9.515154 8.452065 29 C 10.847953 11.858887 11.725689 10.547461 9.403865 30 C 10.320649 11.430089 11.458565 10.375093 9.144400 31 C 8.965933 10.097696 10.184758 9.151940 7.891087 32 H 7.860094 8.297138 8.025992 7.273397 6.779075 33 H 9.084967 10.039359 10.093000 9.195302 8.148778 34 H 5.125496 6.013242 5.855764 4.742164 3.559104 35 H 6.797687 8.066534 8.396159 7.543700 6.170767 36 H 2.929157 4.245969 5.260103 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281447 9.077270 8.707453 7.441532 6.456931 42 H 11.924987 12.925352 12.764089 11.565601 10.443203 43 H 11.041024 12.202604 12.315040 11.278541 10.015387 44 H 7.088286 8.241838 8.554304 7.783717 6.553565 45 H 5.413170 6.510389 6.809722 6.096561 4.911511 46 H 6.457078 7.444777 7.323653 6.168436 4.938058 47 H 6.777598 7.933574 8.086900 7.122853 5.810647 48 H 7.837589 8.941639 8.944126 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481403 7.248880 7.254952 33 H 3.143346 3.631252 4.037480 4.053788 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308626 8.323801 9.604948 10.027236 9.208446 37 H 8.336659 9.153042 10.518453 11.155140 10.503816 38 H 10.057353 10.647589 12.031166 12.851053 12.375853 39 H 8.167601 8.218658 9.506715 10.631997 10.600625 40 H 5.917606 6.159576 7.500032 8.501800 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650642 4.732861 5.439516 5.223030 47 H 4.010416 4.727007 5.639301 5.963912 5.412877 48 H 2.673591 3.195734 3.931867 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953898 4.925412 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853487 8.734434 8.586587 5.257770 5.208229 37 H 9.127840 8.318719 9.264388 5.652905 6.806465 38 H 11.028356 9.047160 10.877888 7.035114 8.933798 39 H 9.452466 7.325412 9.465605 5.024989 8.083102 40 H 7.139358 6.424865 7.563127 2.775622 5.630857 41 H 3.363095 5.297698 4.176867 3.177366 4.518860 42 H 3.383894 8.033409 4.818168 6.932242 6.048320 43 H 2.131928 8.044216 4.130806 6.555810 4.557424 44 H 2.788378 5.156169 2.700325 3.637926 2.575057 45 H 4.093895 4.587230 3.794583 2.552580 3.023262 46 H 4.244818 7.389568 6.232601 2.674058 3.059627 47 H 4.434445 8.579521 6.846441 3.908772 2.518378 48 H 3.076384 7.890699 5.746282 3.772776 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230452 8.829092 10.120228 7.382060 5.480875 42 H 11.088650 12.237522 13.922615 11.609469 9.521026 43 H 9.711307 11.140007 13.116328 11.557258 9.248395 44 H 6.064001 7.097098 9.046807 8.298550 6.114153 45 H 4.854878 5.511911 7.326694 6.668275 4.602342 46 H 5.806273 6.889206 8.469994 6.394368 4.056860 47 H 5.354083 6.961456 8.863536 7.541183 5.151334 48 H 6.693225 8.111950 9.929909 8.103387 5.716820 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955851 4.499714 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394377 6.056849 4.763875 4.403371 47 H 4.895421 6.878317 5.991855 4.922464 4.823799 48 H 3.557344 5.139907 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938449309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3101 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000028 -0.000000409 -0.000000481 2 9 0.000000114 0.000000069 -0.000000031 3 9 0.000000566 0.000000879 0.000000391 4 8 0.000000063 0.000000216 0.000000064 5 7 -0.000000094 -0.000000128 0.000000555 6 7 -0.000000368 0.000000145 0.000000255 7 7 -0.000000189 0.000000378 0.000000921 8 7 -0.000000017 -0.000000336 -0.000000162 9 7 -0.000000460 -0.000000483 -0.000000125 10 6 -0.000000373 0.000000230 0.000000738 11 6 -0.000000210 0.000000304 0.000000579 12 6 -0.000000103 0.000000072 0.000000248 13 6 0.000000242 0.000000157 0.000000002 14 6 0.000000096 -0.000000169 -0.000000232 15 6 0.000000438 0.000000112 -0.000000367 16 6 -0.000000038 -0.000000153 -0.000000293 17 6 -0.000000235 -0.000000465 -0.000000394 18 6 -0.000000093 -0.000000355 -0.000000516 19 6 -0.000000271 -0.000000467 -0.000000037 20 6 -0.000000210 -0.000000403 -0.000000188 21 6 -0.000000362 -0.000000535 -0.000000320 22 6 -0.000000396 -0.000000613 -0.000000273 23 6 -0.000000390 -0.000000405 -0.000000209 24 6 -0.000000135 -0.000000270 -0.000000130 25 6 -0.000000106 -0.000000249 -0.000000207 26 6 0.000000206 0.000000318 0.000000095 27 6 0.000000355 0.000000530 0.000000189 28 6 0.000000585 0.000000604 0.000000237 29 6 0.000000439 0.000000661 0.000000248 30 6 0.000000342 0.000000428 0.000000119 31 6 0.000000231 0.000000263 0.000000116 32 1 -0.000000399 0.000000270 0.000000831 33 1 -0.000000204 0.000000288 0.000000471 34 1 0.000000040 0.000000072 0.000000039 35 1 0.000000128 -0.000000069 -0.000000285 36 1 -0.000000267 -0.000000700 -0.000000539 37 1 -0.000000469 -0.000000712 -0.000000396 38 1 -0.000000551 -0.000000768 -0.000000291 39 1 -0.000000070 -0.000000116 -0.000000062 40 1 0.000000016 -0.000000065 -0.000000169 41 1 0.000000369 0.000000529 0.000000222 42 1 0.000000581 0.000000769 0.000000271 43 1 0.000000345 0.000000409 0.000000099 44 1 -0.000000176 -0.000000042 0.000000125 45 1 -0.000000230 -0.000000115 0.000000127 46 1 0.000000399 0.000000142 -0.000000347 47 1 0.000000406 -0.000000023 -0.000000559 48 1 0.000000482 0.000000209 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000921 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 0.000000254 RMS 0.000000054 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= 3.32D-11 DEPred=-2.44D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00285 0.00340 0.00414 0.00787 Eigenvalues --- 0.00993 0.01028 0.01353 0.01434 0.01652 Eigenvalues --- 0.01819 0.01909 0.02020 0.02115 0.02126 Eigenvalues --- 0.02176 0.02188 0.02216 0.02218 0.02224 Eigenvalues --- 0.02231 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02280 0.02293 0.02301 0.02304 0.02330 Eigenvalues --- 0.02446 0.02509 0.02548 0.03283 0.04336 Eigenvalues --- 0.04727 0.04989 0.05116 0.05419 0.05526 Eigenvalues --- 0.05621 0.05954 0.06603 0.06835 0.06947 Eigenvalues --- 0.07185 0.08313 0.08946 0.09535 0.12680 Eigenvalues --- 0.15286 0.15552 0.15808 0.15932 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16019 0.16028 0.16366 0.17167 0.17499 Eigenvalues --- 0.19148 0.19278 0.20780 0.22029 0.22141 Eigenvalues --- 0.22594 0.22970 0.23219 0.23507 0.23777 Eigenvalues --- 0.24072 0.24591 0.24822 0.24968 0.24992 Eigenvalues --- 0.25076 0.25395 0.25469 0.25844 0.26638 Eigenvalues --- 0.27707 0.29050 0.29529 0.30463 0.30953 Eigenvalues --- 0.32829 0.33927 0.34146 0.34551 0.34664 Eigenvalues --- 0.34724 0.34944 0.35035 0.35162 0.35466 Eigenvalues --- 0.35532 0.35556 0.35574 0.35591 0.35646 Eigenvalues --- 0.35769 0.35935 0.36082 0.36291 0.37388 Eigenvalues --- 0.39126 0.39606 0.40221 0.42292 0.42751 Eigenvalues --- 0.43400 0.43848 0.46001 0.46102 0.46620 Eigenvalues --- 0.47044 0.47267 0.47323 0.47912 0.48122 Eigenvalues --- 0.48482 0.49022 0.50050 0.51834 0.52308 Eigenvalues --- 0.52893 0.53938 0.54490 0.55799 0.59758 Eigenvalues --- 0.65041 0.67363 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.95898925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76274447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 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0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 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3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.545689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973873 7.928328 6.666824 2 9 0 -2.010751 10.807648 2.820738 3 9 0 2.349049 9.406372 -0.071931 4 8 0 1.087327 8.425793 4.448312 5 7 0 1.127504 11.186811 5.096708 6 7 0 2.119151 10.907729 5.972478 7 7 0 2.735272 12.582072 4.589388 8 7 0 -0.487341 7.382542 6.488943 9 7 0 3.761431 4.252608 11.999733 10 6 0 3.055846 11.767581 5.628230 11 6 0 1.517422 12.184142 4.282631 12 6 0 -0.104815 10.428561 5.106720 13 6 0 -0.056357 9.192577 4.169303 14 6 0 -1.346818 8.332247 4.367489 15 6 0 -1.354386 7.107823 3.441647 16 6 0 -1.471159 7.876935 5.798370 17 6 0 -2.190541 7.235708 8.031554 18 6 0 -0.870968 7.018668 7.765224 19 6 0 2.981944 4.723708 11.286232 20 6 0 0.123616 6.437368 8.684361 21 6 0 -0.112454 6.380364 10.061765 22 6 0 0.818398 5.817811 10.916930 23 6 0 2.013397 5.306355 10.402792 24 6 0 2.264279 5.366602 9.029847 25 6 0 1.324653 5.928333 8.182146 26 6 0 0.058732 9.653786 2.719806 27 6 0 1.168880 9.310358 1.952786 28 6 0 1.266881 9.753458 0.645396 29 6 0 0.295539 10.538296 0.050605 30 6 0 -0.817122 10.888776 0.804681 31 6 0 -0.912044 10.444188 2.109779 32 1 0 4.002370 11.814648 6.147832 33 1 0 0.888559 12.583515 3.500061 34 1 0 0.945331 8.005945 5.317367 35 1 0 -2.208092 8.961244 4.132515 36 1 0 -2.740480 7.011640 8.932644 37 1 0 -1.024806 6.794663 10.475533 38 1 0 0.629645 5.779452 11.983398 39 1 0 3.192116 4.971312 8.633037 40 1 0 1.514384 5.970752 7.116909 41 1 0 1.950882 8.701041 2.384560 42 1 0 0.412459 10.864205 -0.975674 43 1 0 -1.611966 11.500756 0.395460 44 1 0 -0.927162 11.085595 4.823347 45 1 0 -0.254341 10.104974 6.136238 46 1 0 -0.464669 6.500668 3.615448 47 1 0 -2.238506 6.494253 3.627286 48 1 0 -1.365775 7.414795 2.394516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900047 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654311 4.233239 4.794380 0.000000 5 N 5.468479 3.895182 5.601514 2.836415 0.000000 6 N 5.941199 5.196111 6.232319 3.089943 1.352118 7 N 7.652935 5.366697 5.653507 4.473286 2.188389 8 N 2.551934 5.244793 7.428733 2.780670 4.361021 9 N 9.344258 12.670460 13.201560 9.032732 10.132743 10 C 7.223299 5.871446 6.210210 4.053988 2.082861 11 C 6.630841 4.059540 5.231618 3.786505 1.345149 12 C 4.112977 3.000335 5.821061 2.421938 1.446947 13 C 4.043245 2.871713 4.880549 1.404926 2.497715 14 C 2.845593 2.993468 5.875511 2.437282 3.847410 15 C 3.701045 3.808549 5.598570 2.951674 5.053429 16 C 1.736377 4.212663 7.168933 2.944444 4.266222 17 C 1.719250 6.320101 9.538665 5.000034 5.935820 18 C 2.540900 6.332726 8.802877 4.100832 5.337442 19 C 8.190255 11.558802 12.301861 8.003259 9.138974 20 C 3.985957 7.618197 9.510004 4.777727 6.036244 21 C 4.702078 8.696944 10.858523 6.093776 7.020770 22 C 6.074455 9.922241 11.660863 6.979750 7.924436 23 C 6.760552 10.195368 11.253561 6.785597 7.969887 24 C 6.291626 9.296983 9.958378 5.633323 7.115945 25 C 4.977299 7.979807 9.015317 4.498349 6.100032 26 C 5.268097 2.371570 3.619470 2.356631 3.023591 27 C 6.426084 3.620120 2.345527 2.648916 3.661561 28 C 7.587666 4.072628 1.343918 4.032010 4.678472 29 C 7.827857 3.614576 2.348014 4.942613 5.155181 30 C 6.912347 2.344316 3.604249 4.792626 4.721429 31 C 5.598870 1.358205 4.058528 3.679693 3.692288 32 H 8.002550 6.945590 6.871588 4.782279 3.124724 33 H 6.827704 3.467157 4.998640 4.269115 2.134750 34 H 4.145747 4.777145 5.742486 0.975546 3.193710 35 H 2.841841 2.273523 6.216353 3.353538 4.124199 36 H 2.455347 7.231706 10.616987 6.063098 6.863509 37 H 4.426095 8.698966 11.377738 6.591591 7.270155 38 H 6.772663 10.780017 12.705977 7.999382 8.770056 39 H 7.115431 9.742456 9.805967 5.820266 7.443163 40 H 4.917228 7.367444 8.011216 3.651166 5.606974 41 H 6.571764 4.508057 2.586576 2.254010 3.769980 42 H 8.859706 4.504208 2.586969 5.985059 6.122841 43 H 7.344864 2.553703 4.504946 5.759096 5.450228 44 H 4.189960 2.293874 6.125120 3.357583 2.075241 45 H 3.523515 3.817233 6.768091 2.732913 2.039729 46 H 4.200620 4.644568 5.473289 2.609303 5.166148 47 H 3.440367 4.394060 6.573455 3.932695 5.958969 48 H 4.593725 3.479815 4.883611 3.355280 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414463 6.405362 0.000000 9 N 9.127733 11.195811 7.630030 0.000000 10 C 1.317288 1.358439 5.702943 9.877688 0.000000 11 C 2.201565 1.317425 5.651747 11.291522 2.085883 12 C 2.434166 3.601575 3.366764 10.030149 3.471992 13 C 3.305454 4.411162 2.973668 10.014711 4.294755 14 C 4.606738 5.896924 2.478147 10.049319 5.724896 15 C 5.736711 6.928926 3.180134 10.371339 6.778247 16 C 4.701739 6.426042 1.299698 8.886656 5.971586 17 C 6.024697 8.043367 2.302629 7.750568 7.337466 18 C 5.222983 7.351352 1.381473 6.858664 6.522177 19 C 8.198933 10.327752 6.489940 1.156987 9.035186 20 C 5.596480 7.832428 2.467079 5.385032 6.808015 21 C 6.496104 8.747436 3.729605 4.825977 7.662667 22 C 7.214349 9.458722 4.874464 3.504821 8.268995 23 C 7.142427 9.340923 5.087481 2.591568 8.101270 24 C 6.330297 8.485430 4.253424 3.507516 7.291783 25 C 5.505293 7.692204 2.874888 4.829069 6.604266 26 C 4.049392 4.385666 4.434314 11.357806 4.680786 27 C 4.428603 4.484347 5.199641 11.543106 4.807023 28 C 5.516929 5.070730 6.545653 12.860913 5.664426 29 C 6.207303 5.543453 7.212758 13.939294 6.343527 30 C 5.943752 5.459924 6.686798 13.796052 6.248105 31 C 4.931882 4.901217 5.360143 12.569336 5.465804 32 H 2.097562 2.150169 6.318024 9.564896 1.080791 33 H 3.230396 2.144058 6.154400 12.243440 3.145152 34 H 3.198026 4.967372 1.952889 8.165291 4.324443 35 H 5.089135 6.144589 3.317535 10.940730 6.149937 36 H 6.896239 8.937418 3.344529 7.700269 8.193627 37 H 6.861435 9.070777 4.065386 5.629680 8.054687 38 H 8.040461 10.265510 5.831517 3.484194 9.062687 39 H 6.593245 8.630381 4.893830 3.489311 7.432140 40 H 5.103842 7.182513 2.528714 5.642978 6.180250 41 H 4.215560 4.531991 4.952710 10.747939 4.598479 42 H 7.154824 6.270283 8.285658 14.942891 7.170435 43 H 6.736174 6.136510 7.440094 14.699258 7.017232 44 H 3.260700 3.963283 4.084146 10.962351 4.120352 45 H 2.510916 4.179301 2.755054 9.206366 3.738940 46 H 5.626181 6.940581 3.005860 9.654529 6.647232 47 H 6.630827 7.919952 3.470550 10.541446 7.735756 48 H 6.094842 6.952467 4.187723 11.337894 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382172 1.552017 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892669 3.919336 2.561359 1.535075 0.000000 16 C 5.457207 2.975915 2.527140 1.506715 2.481796 17 C 7.231211 4.806164 4.827117 3.916586 4.667200 18 C 6.671955 4.391128 4.280201 3.673763 4.351432 19 C 10.336988 8.958784 8.936036 8.923494 9.274982 20 C 7.371792 5.364822 5.292382 4.938434 5.488174 21 C 8.350971 6.398471 6.529379 6.144777 6.774773 22 C 9.221319 7.474615 7.595045 7.342052 7.890816 23 C 9.219887 7.666303 7.631710 7.541350 7.940076 24 C 8.341025 6.828394 6.606688 6.600959 6.881466 25 C 7.374180 5.635041 5.354007 5.240913 5.571425 26 C 3.312537 2.514833 1.525451 2.537103 2.999980 27 C 3.715951 3.580500 2.535355 3.621633 3.665343 28 C 4.381835 4.716008 3.805715 4.765001 4.657192 29 C 4.702324 5.073128 4.347236 5.118542 5.097996 30 C 4.384542 4.384829 3.844026 4.417014 4.640888 31 C 3.694730 3.103791 2.557415 3.121950 3.619512 32 H 3.128973 4.458041 5.221409 6.626504 7.627089 33 H 1.080455 2.865654 3.583185 4.880842 5.917552 34 H 4.342268 2.648821 1.931198 2.502537 3.100589 35 H 4.928393 2.743331 2.164447 1.092082 2.154363 36 H 8.155190 5.767128 5.886460 4.952468 5.664058 37 H 8.594268 6.547958 6.815895 6.306827 7.048563 38 H 10.055347 8.333207 8.554537 8.271955 8.869186 39 H 8.588105 7.286031 6.949574 7.077621 7.223981 40 H 6.829301 5.151187 4.640665 4.617624 4.798993 41 H 3.990308 3.823660 2.730554 3.865597 3.818451 42 H 5.532897 6.119875 5.430001 6.168894 6.061754 43 H 5.036882 5.061331 4.689296 5.087903 5.351958 44 H 2.734076 1.090068 2.183940 2.822205 4.232527 45 H 3.301204 1.089484 2.177269 2.732131 4.177778 46 H 6.056047 4.216840 2.778461 2.167588 1.091073 47 H 6.849183 4.713824 3.512336 2.172839 1.092061 48 H 5.884256 4.246040 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434583 2.793469 24 C 5.540552 4.933109 3.762760 2.453494 2.418334 25 C 4.158846 3.753465 2.486646 3.719286 1.397793 26 C 3.869796 6.254678 5.767533 10.307012 6.776833 27 C 4.879859 7.248538 6.572463 10.556409 7.393291 28 C 6.129546 8.535113 7.920949 11.893999 8.770887 29 C 6.575779 8.987949 8.559432 12.933117 9.559754 30 C 5.868209 8.213336 7.964283 12.739854 9.098866 31 C 4.528697 6.855386 6.612105 11.493230 7.768676 32 H 6.751832 7.928887 7.026152 8.816227 7.098863 33 H 5.744770 7.656000 7.228768 11.259809 8.076956 34 H 2.467272 4.218267 3.204008 7.109728 3.804247 35 H 2.119875 4.263835 4.331060 9.801472 5.703167 36 H 3.490499 1.079167 2.204085 6.596981 2.931634 37 H 4.821452 2.743445 2.723897 4.582591 2.157506 38 H 6.860567 5.068649 4.645480 2.670945 3.401847 39 H 6.182566 5.870458 4.631784 2.673000 3.401125 40 H 3.779623 4.020343 2.684836 4.592614 2.146828 41 H 4.903428 7.154518 6.304345 9.804185 6.939064 42 H 7.639336 10.053445 9.635281 13.952143 10.629985 43 H 6.507176 8.765575 8.657460 13.625025 9.866915 44 H 3.397366 5.168205 5.019731 9.875404 6.133317 45 H 2.561046 3.946362 3.543883 8.121207 4.481864 46 H 2.769888 4.798011 4.201672 8.595212 5.103328 47 H 2.685933 4.466501 4.389499 9.436492 5.581833 48 H 3.436699 5.699869 5.407981 10.257057 6.537262 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040458 9.082105 9.041524 7.941096 6.731918 27 C 8.716778 9.626868 9.388709 8.175445 7.089943 28 C 10.096946 11.008853 10.748990 9.515162 8.452072 29 C 10.847957 11.858894 11.725699 10.547471 9.403871 30 C 10.320656 11.430100 11.458578 10.375104 9.144407 31 C 8.965940 10.097707 10.184773 9.151953 7.891096 32 H 7.860159 8.297230 8.026119 7.273532 6.779183 33 H 9.084992 10.039403 10.093068 9.195378 8.148838 34 H 5.125499 6.013248 5.855775 4.742179 3.559118 35 H 6.797694 8.066542 8.396164 7.543700 6.170766 36 H 2.929154 4.245966 5.260103 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281448 9.077272 8.707460 7.441542 6.456940 42 H 11.924991 12.925359 12.764098 11.565609 10.443208 43 H 11.041032 12.202616 12.315054 11.278553 10.015393 44 H 7.088298 8.241861 8.554339 7.783753 6.553591 45 H 5.413188 6.510418 6.809762 6.096604 4.911547 46 H 6.457053 7.444742 7.323608 6.168385 4.938013 47 H 6.777579 7.933545 8.086857 7.122803 5.810603 48 H 7.837574 8.941616 8.944094 7.835815 6.553215 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654465 5.647880 6.481374 7.248851 7.254931 33 H 3.143362 3.631280 4.037507 4.053805 3.612003 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041552 4.089579 36 H 7.308617 8.323798 9.604945 10.027229 9.208435 37 H 8.336662 9.153043 10.518454 11.155143 10.503822 38 H 10.057363 10.647593 12.031171 12.851061 12.375865 39 H 8.167617 8.218671 9.506727 10.632009 10.600638 40 H 5.917616 6.159587 7.500040 8.501806 8.334693 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728910 3.973031 4.903436 4.957176 4.024987 45 H 3.460289 4.489793 5.708505 6.125771 5.418171 46 H 3.319379 3.650656 4.732876 5.439528 5.223038 47 H 4.010420 4.727016 5.639310 5.963918 5.412879 48 H 2.673595 3.195741 3.931875 4.243836 3.859681 31 32 33 34 35 31 C 0.000000 32 H 6.506574 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953926 4.925441 0.000000 35 H 2.823176 7.125536 4.807296 3.501507 0.000000 36 H 7.853473 8.734420 8.586540 5.257764 5.208227 37 H 9.127847 8.318759 9.264393 5.652904 6.806476 38 H 11.028369 9.047248 10.877928 7.035119 8.933807 39 H 9.452481 7.325572 9.465699 5.025009 8.083100 40 H 7.139365 6.424976 7.563193 2.775642 5.630851 41 H 3.363095 5.297677 4.176898 3.177365 4.518862 42 H 3.383894 8.033377 4.818185 6.932241 6.048317 43 H 2.131928 8.044195 4.130803 6.555809 4.557418 44 H 2.788383 5.156168 2.700314 3.637929 2.575052 45 H 4.093900 4.587234 3.794578 2.552584 3.023271 46 H 4.244825 7.389574 6.232622 2.674040 3.059627 47 H 4.434446 8.579527 6.846447 3.908760 2.518378 48 H 3.076389 7.890695 5.746296 3.772761 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317568 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280797 4.949933 4.294679 0.000000 40 H 4.741752 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829091 10.120229 7.382074 5.480889 42 H 11.088644 12.237526 13.922623 11.609479 9.521031 43 H 9.711293 11.140015 13.116342 11.557271 9.248399 44 H 6.063955 7.097100 9.046830 8.298593 6.114180 45 H 4.854841 5.511919 7.326721 6.668325 4.602379 46 H 5.806288 6.889191 8.469962 6.394311 4.056809 47 H 5.354109 6.961450 8.863511 7.541124 5.151282 48 H 6.693240 8.111945 9.929889 8.103340 5.716780 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955858 4.499721 0.000000 45 H 4.572650 7.183338 6.062003 1.771437 0.000000 46 H 3.491649 6.394389 6.056855 4.763872 4.403367 47 H 4.895431 6.878323 5.991855 4.922458 4.823800 48 H 3.557350 5.139915 4.555427 4.423389 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306998 0.0724192 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4929188659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000048 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3454 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000142 -0.000000483 -0.000000497 2 9 0.000000166 0.000000118 0.000000015 3 9 0.000000638 0.000000816 0.000000340 4 8 0.000000145 0.000000162 0.000000141 5 7 0.000000066 0.000000229 0.000000301 6 7 -0.000000482 0.000000115 0.000000746 7 7 -0.000000269 0.000000266 0.000000622 8 7 0.000000057 -0.000000102 -0.000000167 9 7 -0.000000294 -0.000000473 0.000000033 10 6 -0.000000276 0.000000229 0.000000672 11 6 -0.000000318 0.000000376 0.000000557 12 6 -0.000000212 0.000000037 0.000000175 13 6 0.000000005 -0.000000022 -0.000000081 14 6 0.000000072 0.000000138 -0.000000297 15 6 0.000000409 0.000000084 -0.000000384 16 6 0.000000114 -0.000000246 -0.000000345 17 6 -0.000000258 -0.000000767 -0.000000490 18 6 -0.000000109 -0.000000288 -0.000000296 19 6 -0.000000530 -0.000000379 -0.000000300 20 6 -0.000000217 -0.000000456 -0.000000238 21 6 -0.000000433 -0.000000571 -0.000000322 22 6 -0.000000435 -0.000000627 -0.000000168 23 6 -0.000000242 -0.000000451 -0.000000150 24 6 -0.000000048 -0.000000280 -0.000000135 25 6 -0.000000202 -0.000000201 -0.000000211 26 6 0.000000216 0.000000307 0.000000091 27 6 0.000000275 0.000000507 0.000000225 28 6 0.000000438 0.000000689 0.000000232 29 6 0.000000500 0.000000628 0.000000301 30 6 0.000000345 0.000000467 0.000000152 31 6 0.000000246 0.000000213 0.000000069 32 1 -0.000000388 0.000000233 0.000000860 33 1 -0.000000054 0.000000233 0.000000650 34 1 0.000000071 0.000000079 -0.000000010 35 1 0.000000172 -0.000000127 -0.000000258 36 1 -0.000000279 -0.000000715 -0.000000563 37 1 -0.000000438 -0.000000726 -0.000000398 38 1 -0.000000554 -0.000000744 -0.000000291 39 1 -0.000000059 -0.000000069 -0.000000063 40 1 0.000000037 -0.000000063 -0.000000148 41 1 0.000000356 0.000000473 0.000000191 42 1 0.000000576 0.000000776 0.000000274 43 1 0.000000377 0.000000432 0.000000111 44 1 -0.000000153 -0.000000035 0.000000182 45 1 -0.000000204 -0.000000164 0.000000086 46 1 0.000000423 0.000000132 -0.000000327 47 1 0.000000416 0.000000002 -0.000000555 48 1 0.000000476 0.000000251 -0.000000333 ------------------------------------------------------------------- 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 0.000000429 RMS 0.000000080 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 34 DE= -2.14D-11 DEPred=-2.55D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00262 0.00327 0.00363 0.00785 Eigenvalues --- 0.00970 0.01033 0.01342 0.01467 0.01651 Eigenvalues --- 0.01821 0.01908 0.02014 0.02116 0.02128 Eigenvalues --- 0.02176 0.02188 0.02215 0.02219 0.02225 Eigenvalues --- 0.02231 0.02237 0.02248 0.02263 0.02265 Eigenvalues --- 0.02280 0.02291 0.02296 0.02304 0.02331 Eigenvalues --- 0.02450 0.02510 0.02552 0.03290 0.04350 Eigenvalues --- 0.04693 0.05022 0.05110 0.05418 0.05536 Eigenvalues --- 0.05621 0.05951 0.06592 0.06831 0.06948 Eigenvalues --- 0.07218 0.08311 0.08969 0.09534 0.12674 Eigenvalues --- 0.15304 0.15571 0.15818 0.15926 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16021 0.16028 0.16369 0.17305 0.17496 Eigenvalues --- 0.19183 0.19237 0.20814 0.22031 0.22213 Eigenvalues --- 0.22700 0.22964 0.23207 0.23525 0.23749 Eigenvalues --- 0.24080 0.24595 0.24816 0.24978 0.24999 Eigenvalues --- 0.25082 0.25395 0.25489 0.25846 0.26743 Eigenvalues --- 0.27716 0.29069 0.29529 0.30450 0.30939 Eigenvalues --- 0.32839 0.33964 0.34178 0.34554 0.34667 Eigenvalues --- 0.34724 0.34946 0.35048 0.35163 0.35468 Eigenvalues --- 0.35532 0.35558 0.35576 0.35591 0.35649 Eigenvalues --- 0.35771 0.35955 0.36082 0.36303 0.37455 Eigenvalues --- 0.39142 0.39582 0.40280 0.42291 0.42758 Eigenvalues --- 0.43401 0.43892 0.46032 0.46104 0.46618 Eigenvalues --- 0.47058 0.47273 0.47323 0.47914 0.48117 Eigenvalues --- 0.48476 0.49016 0.50057 0.51838 0.52309 Eigenvalues --- 0.52897 0.53936 0.54565 0.55790 0.59784 Eigenvalues --- 0.65130 0.67284 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.46264021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41168 0.58832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84351 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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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 0.000023 0.000004 NO Predicted change in Energy=-3.314459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928288 6.666808 2 9 0 -2.010747 10.807663 2.820748 3 9 0 2.349035 9.406367 -0.071939 4 8 0 1.087320 8.425785 4.448306 5 7 0 1.127515 11.186795 5.096716 6 7 0 2.119153 10.907706 5.972493 7 7 0 2.735302 12.582036 4.589399 8 7 0 -0.487343 7.382547 6.488941 9 7 0 3.761448 4.252664 11.999745 10 6 0 3.055860 11.767546 5.628247 11 6 0 1.517449 12.184119 4.282638 12 6 0 -0.104811 10.428556 5.106723 13 6 0 -0.056361 9.192574 4.169301 14 6 0 -1.346825 8.332250 4.367486 15 6 0 -1.354402 7.107832 3.441636 16 6 0 -1.471165 7.876928 5.798364 17 6 0 -2.190552 7.235670 8.031539 18 6 0 -0.870973 7.018656 7.765217 19 6 0 2.981957 4.723752 11.286241 20 6 0 0.123615 6.437370 8.684357 21 6 0 -0.112461 6.380361 10.061760 22 6 0 0.818396 5.817822 10.916929 23 6 0 2.013405 5.306384 10.402797 24 6 0 2.264292 5.366635 9.029852 25 6 0 1.324662 5.928352 8.182148 26 6 0 0.058727 9.653788 2.719805 27 6 0 1.168871 9.310355 1.952781 28 6 0 1.266871 9.753458 0.645393 29 6 0 0.295534 10.538306 0.050607 30 6 0 -0.817124 10.888790 0.804687 31 6 0 -0.912045 10.444198 2.109784 32 1 0 4.002382 11.814604 6.147854 33 1 0 0.888595 12.583496 3.500062 34 1 0 0.945327 8.005940 5.317362 35 1 0 -2.208097 8.961253 4.132519 36 1 0 -2.740493 7.011586 8.932623 37 1 0 -1.024821 6.794647 10.475524 38 1 0 0.629639 5.779460 11.983396 39 1 0 3.192137 4.971359 8.633046 40 1 0 1.514397 5.970775 7.116912 41 1 0 1.950869 8.701030 2.384550 42 1 0 0.412452 10.864218 -0.975671 43 1 0 -1.611964 11.500778 0.395471 44 1 0 -0.927153 11.085598 4.823351 45 1 0 -0.254341 10.104966 6.136239 46 1 0 -0.464687 6.500672 3.615430 47 1 0 -2.238524 6.494265 3.627275 48 1 0 -1.365794 7.414811 2.394508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233239 4.794380 0.000000 5 N 5.468506 3.895185 5.601520 2.836411 0.000000 6 N 5.941217 5.196113 6.232337 3.089945 1.352118 7 N 7.652962 5.366704 5.653508 4.473273 2.188389 8 N 2.551934 5.244790 7.428731 2.780666 4.361005 9 N 9.344258 12.670448 13.201557 9.032725 10.132699 10 C 7.223320 5.871451 6.210224 4.053983 2.082861 11 C 6.630871 4.059546 5.231613 3.786493 1.345149 12 C 4.113004 3.000332 5.821063 2.421938 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993469 5.875509 2.437282 3.847410 15 C 3.701028 3.808548 5.598564 2.951676 5.053429 16 C 1.736377 4.212666 7.168931 2.944443 4.266224 17 C 1.719250 6.320111 9.538665 5.000038 5.935835 18 C 2.540900 6.332727 8.802876 4.100832 5.337437 19 C 8.190255 11.558791 12.301859 8.003253 9.138933 20 C 3.985957 7.618194 9.510003 4.777725 6.036226 21 C 4.702077 8.696939 10.858524 6.093776 7.020756 22 C 6.074454 9.922234 11.660864 6.979748 7.924412 23 C 6.760552 10.195359 11.253559 6.785592 7.969851 24 C 6.291626 9.296974 9.958374 5.633314 7.115904 25 C 4.977299 7.979802 9.015313 4.498341 6.099998 26 C 5.268104 2.371569 3.619470 2.356631 3.023595 27 C 6.426087 3.620120 2.345527 2.648916 3.661566 28 C 7.587669 4.072628 1.343918 4.032010 4.678478 29 C 7.827861 3.614576 2.348014 4.942613 5.155186 30 C 6.912356 2.344316 3.604249 4.792626 4.721434 31 C 5.598881 1.358205 4.058528 3.679693 3.692292 32 H 8.002568 6.945595 6.871608 4.782275 3.124723 33 H 6.827738 3.467165 4.998622 4.269100 2.134750 34 H 4.145753 4.777144 5.742487 0.975546 3.193699 35 H 2.841843 2.273526 6.216353 3.353538 4.124200 36 H 2.455347 7.231718 10.616987 6.063103 6.863530 37 H 4.426095 8.698962 11.377740 6.591594 7.270151 38 H 6.772663 10.780009 12.705979 7.999381 8.770036 39 H 7.115432 9.742447 9.805962 5.820255 7.443114 40 H 4.917229 7.367439 8.011210 3.651154 5.606936 41 H 6.571763 4.508057 2.586576 2.254010 3.769984 42 H 8.859710 4.504208 2.586969 5.985058 6.122847 43 H 7.344875 2.553704 4.504946 5.759096 5.450232 44 H 4.189995 2.293871 6.125119 3.357583 2.075242 45 H 3.523543 3.817228 6.768093 2.732915 2.039728 46 H 4.200604 4.644566 5.473279 2.609304 5.166146 47 H 3.440340 4.394061 6.573448 3.932696 5.958969 48 H 4.593710 3.479811 4.883606 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414441 6.405341 0.000000 9 N 9.127677 11.195742 7.630030 0.000000 10 C 1.317289 1.358439 5.702920 9.877615 0.000000 11 C 2.201565 1.317425 5.651731 11.291468 2.085883 12 C 2.434166 3.601575 3.366754 10.030123 3.471991 13 C 3.305457 4.411158 2.973664 10.014701 4.294755 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180146 10.371361 6.778245 16 C 4.701736 6.426041 1.299698 8.886656 5.971582 17 C 6.024706 8.043382 2.302629 7.750567 7.337476 18 C 5.222971 7.351342 1.381473 6.858664 6.522163 19 C 8.198880 10.327689 6.489940 1.156987 9.035120 20 C 5.596453 7.832402 2.467079 5.385032 6.807984 21 C 6.496080 8.747415 3.729604 4.825977 7.662640 22 C 7.214315 9.458687 4.874464 3.504821 8.268955 23 C 7.142379 9.340869 5.087481 2.591568 8.101213 24 C 6.330243 8.485369 4.253425 3.507516 7.291718 25 C 5.505248 7.692155 2.874890 4.829069 6.604214 26 C 4.049401 4.385667 4.434311 11.357797 4.680792 27 C 4.428618 4.484346 5.199638 11.543101 4.807033 28 C 5.516944 5.070732 6.545651 12.860908 5.664439 29 C 6.207317 5.543459 7.212757 13.939288 6.343540 30 C 5.943762 5.459932 6.686796 13.796043 6.248115 31 C 4.931889 4.901223 5.360140 12.569326 5.465812 32 H 2.097562 2.150169 6.317999 9.564811 1.080791 33 H 3.230396 2.144058 6.154387 12.243392 3.145152 34 H 3.198017 4.967353 1.952885 8.165284 4.324428 35 H 5.089134 6.144591 3.317534 10.940728 6.149937 36 H 6.896252 8.937440 3.344529 7.700269 8.193642 37 H 6.861422 9.070769 4.065384 5.629680 8.054674 38 H 8.040430 10.265479 5.831516 3.484194 9.062651 39 H 6.593182 8.630306 4.893832 3.489312 7.432062 40 H 5.103794 7.182457 2.528717 5.642978 6.180192 41 H 4.215575 4.531986 4.952707 10.747936 4.598488 42 H 7.154838 6.270290 8.285656 14.942886 7.170449 43 H 6.736182 6.136520 7.440093 14.699248 7.017242 44 H 3.260698 3.963286 4.084141 10.962326 4.120352 45 H 2.510913 4.179301 2.755042 9.206340 3.738939 46 H 5.626183 6.940572 3.005875 9.654558 6.647228 47 H 6.630827 7.919948 3.470563 10.541475 7.735753 48 H 6.094847 6.952463 4.187732 11.337917 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975919 2.527141 1.506716 2.481796 17 C 7.231229 4.806182 4.827124 3.916586 4.667193 18 C 6.671950 4.391129 4.280201 3.673764 4.351437 19 C 10.336939 8.958760 8.936027 8.923496 9.275003 20 C 7.371773 5.364813 5.292379 4.938435 5.488185 21 C 8.350956 6.398464 6.529377 6.144777 6.774782 22 C 9.221293 7.474603 7.595040 7.342053 7.890829 23 C 9.219846 7.666283 7.631702 7.541352 7.940095 24 C 8.340978 6.828371 6.606679 6.600962 6.881488 25 C 7.374141 5.635022 5.353999 5.240917 5.571446 26 C 3.312535 2.514834 1.525451 2.537103 2.999977 27 C 3.715946 3.580501 2.535355 3.621631 3.665338 28 C 4.381832 4.716009 3.805715 4.764999 4.657187 29 C 4.702324 5.073128 4.347236 5.118541 5.097991 30 C 4.384546 4.384828 3.844026 4.417014 4.640885 31 C 3.694733 3.103790 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626501 7.627087 33 H 1.080455 2.865655 3.583179 4.880842 5.917545 34 H 4.342252 2.648817 1.931197 2.502539 3.100597 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155215 5.767150 5.886468 4.952468 5.664048 37 H 8.594264 6.547957 6.815894 6.306825 7.048566 38 H 10.055324 8.333196 8.554533 8.271955 8.869197 39 H 8.588046 7.286002 6.949563 7.077625 7.224007 40 H 6.829257 5.151166 4.640655 4.617630 4.799017 41 H 3.990300 3.823662 2.730554 3.865594 3.818446 42 H 5.532898 6.119875 5.430001 6.168893 6.061749 43 H 5.036888 5.061330 4.689296 5.087904 5.351956 44 H 2.734080 1.090068 2.183941 2.822208 4.232528 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056038 4.216841 2.778460 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869796 6.254683 5.767533 10.307005 6.776831 27 C 4.879857 7.248540 6.572462 10.556405 7.393289 28 C 6.129545 8.535115 7.920948 11.893995 8.770885 29 C 6.575779 8.987952 8.559432 12.933111 9.559753 30 C 5.868211 8.213341 7.964284 12.739846 9.098864 31 C 4.528699 6.855393 6.612106 11.493221 7.768673 32 H 6.751826 7.928893 7.026135 8.816148 7.098826 33 H 5.744775 7.656021 7.228767 11.259765 8.076941 34 H 2.467273 4.218270 3.204008 7.109721 3.804245 35 H 2.119875 4.263836 4.331059 9.801470 5.703165 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821450 2.743446 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870457 4.631784 2.673000 3.401125 40 H 3.779625 4.020342 2.684837 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804182 6.939062 42 H 7.639337 10.053448 9.635281 13.952138 10.629984 43 H 6.507178 8.765582 8.657461 13.625016 9.866913 44 H 3.397375 5.168229 5.019735 9.875382 6.133311 45 H 2.561049 3.946382 3.543883 8.121183 4.481854 46 H 2.769888 4.798004 4.201679 8.595240 5.103345 47 H 2.685931 4.466488 4.389504 9.436519 5.581847 48 H 3.436698 5.699863 5.407985 10.257079 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040456 9.082102 9.041518 7.941089 6.731912 27 C 8.716778 9.626867 9.388705 8.175439 7.089938 28 C 10.096946 11.008852 10.748987 9.515158 8.452068 29 C 10.847956 11.858892 11.725695 10.547466 9.403868 30 C 10.320653 11.430096 11.458572 10.375098 9.144403 31 C 8.965937 10.097702 10.184766 9.151946 7.891091 32 H 7.860127 8.297183 8.026051 7.273457 6.779122 33 H 9.084981 10.039382 10.093032 9.195336 8.148804 34 H 5.125499 6.013246 5.855770 4.742171 3.559110 35 H 6.797690 8.066538 8.396162 7.543700 6.170766 36 H 2.929155 4.245967 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281448 9.077272 8.707457 7.441536 6.456935 42 H 11.924990 12.925356 12.764094 11.565605 10.443205 43 H 11.041029 12.202611 12.315047 11.278547 10.015390 44 H 7.088294 8.241850 8.554321 7.783733 6.553576 45 H 5.413181 6.510404 6.809741 6.096580 4.911526 46 H 6.457067 7.444762 7.323634 6.168414 4.938039 47 H 6.777589 7.933561 8.086882 7.122832 5.810629 48 H 7.837582 8.941629 8.944112 7.835838 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654473 5.647893 6.481391 7.248868 7.254944 33 H 3.143354 3.631264 4.037492 4.053796 3.612001 34 H 3.201369 3.615505 4.998450 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308623 8.323800 9.604947 10.027233 9.208442 37 H 8.336662 9.153044 10.518455 11.155143 10.503820 38 H 10.057359 10.647593 12.031170 12.851058 12.375860 39 H 8.167608 8.218664 9.506720 10.632002 10.600631 40 H 5.917610 6.159580 7.500035 8.501801 8.334689 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973030 4.903435 4.957174 4.024984 45 H 3.460288 4.489795 5.708506 6.125770 5.418169 46 H 3.319374 3.650648 4.732867 5.439521 5.223033 47 H 4.010417 4.727011 5.639305 5.963914 5.412877 48 H 2.673592 3.195737 3.931870 4.243831 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953910 4.925425 0.000000 35 H 2.823178 7.125534 4.807301 3.501507 0.000000 36 H 7.853482 8.734431 8.586570 5.257768 5.208228 37 H 9.127845 8.318742 9.264394 5.652906 6.806470 38 H 11.028363 9.047205 10.877910 7.035118 8.933802 39 H 9.452472 7.325481 9.465646 5.024998 8.083101 40 H 7.139360 6.424911 7.563154 2.775629 5.630854 41 H 3.363095 5.297689 4.176881 3.177365 4.518861 42 H 3.383894 8.033396 4.818175 6.932241 6.048318 43 H 2.131928 8.044208 4.130806 6.555809 4.557421 44 H 2.788381 5.156168 2.700321 3.637927 2.575055 45 H 4.093897 4.587231 3.794581 2.552581 3.023266 46 H 4.244820 7.389571 6.232610 2.674050 3.059627 47 H 4.434444 8.579524 6.846443 3.908767 2.518378 48 H 3.076384 7.890697 5.746287 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457950 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829093 10.120231 7.382066 5.480880 42 H 11.088648 12.237525 13.922620 11.609473 9.521027 43 H 9.711302 11.140012 13.116336 11.557264 9.248396 44 H 6.063983 7.097102 9.046820 8.298569 6.114163 45 H 4.854865 5.511918 7.326709 6.668296 4.602357 46 H 5.806278 6.889199 8.469980 6.394344 4.056839 47 H 5.354092 6.961452 8.863524 7.541158 5.151313 48 H 6.693231 8.111947 9.929900 8.103367 5.716804 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955855 4.499718 0.000000 45 H 4.572653 7.183338 6.062001 1.771437 0.000000 46 H 3.491640 6.394381 6.056851 4.763874 4.403369 47 H 4.895425 6.878319 5.991853 4.922461 4.823800 48 H 3.557346 5.139909 4.555422 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933106047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000026 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3136 1658. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000041 -0.000000422 -0.000000475 2 9 0.000000125 0.000000077 -0.000000007 3 9 0.000000589 0.000000861 0.000000373 4 8 0.000000106 0.000000180 0.000000110 5 7 -0.000000236 0.000000259 0.000000222 6 7 -0.000000119 -0.000000073 0.000000669 7 7 -0.000000591 0.000000309 0.000000753 8 7 0.000000015 -0.000000263 -0.000000331 9 7 -0.000000363 -0.000000520 -0.000000040 10 6 -0.000000307 0.000000267 0.000000717 11 6 0.000000032 0.000000431 0.000000491 12 6 -0.000000306 -0.000000127 0.000000167 13 6 0.000000167 0.000000115 0.000000034 14 6 0.000000137 -0.000000050 -0.000000180 15 6 0.000000415 0.000000084 -0.000000385 16 6 -0.000000108 -0.000000159 -0.000000394 17 6 -0.000000269 -0.000000486 -0.000000445 18 6 -0.000000198 -0.000000411 -0.000000232 19 6 -0.000000580 -0.000000296 -0.000000320 20 6 -0.000000185 -0.000000404 -0.000000266 21 6 -0.000000353 -0.000000588 -0.000000232 22 6 -0.000000254 -0.000000676 -0.000000306 23 6 -0.000000292 -0.000000453 -0.000000114 24 6 -0.000000159 -0.000000280 0.000000028 25 6 -0.000000037 -0.000000271 -0.000000181 26 6 0.000000196 0.000000318 0.000000127 27 6 0.000000389 0.000000510 0.000000177 28 6 0.000000507 0.000000654 0.000000230 29 6 0.000000468 0.000000645 0.000000245 30 6 0.000000363 0.000000434 0.000000112 31 6 0.000000221 0.000000286 0.000000085 32 1 -0.000000390 0.000000256 0.000000863 33 1 -0.000000091 0.000000216 0.000000642 34 1 0.000000076 0.000000093 -0.000000008 35 1 0.000000133 -0.000000086 -0.000000268 36 1 -0.000000263 -0.000000683 -0.000000540 37 1 -0.000000469 -0.000000687 -0.000000386 38 1 -0.000000555 -0.000000733 -0.000000334 39 1 -0.000000101 -0.000000113 -0.000000074 40 1 0.000000019 -0.000000080 -0.000000192 41 1 0.000000371 0.000000525 0.000000224 42 1 0.000000574 0.000000765 0.000000292 43 1 0.000000348 0.000000402 0.000000108 44 1 -0.000000142 -0.000000028 0.000000139 45 1 -0.000000216 -0.000000127 0.000000142 46 1 0.000000407 0.000000146 -0.000000342 47 1 0.000000406 -0.000000023 -0.000000559 48 1 0.000000484 0.000000210 -0.000000340 ------------------------------------------------------------------- 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 0.000000268 RMS 0.000000061 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= -1.18D-11 DEPred=-3.31D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00287 0.00344 0.00434 0.00787 Eigenvalues --- 0.00999 0.01030 0.01360 0.01418 0.01651 Eigenvalues --- 0.01820 0.01909 0.02021 0.02117 0.02127 Eigenvalues --- 0.02176 0.02188 0.02217 0.02220 0.02224 Eigenvalues --- 0.02231 0.02238 0.02248 0.02263 0.02265 Eigenvalues --- 0.02280 0.02293 0.02301 0.02305 0.02331 Eigenvalues --- 0.02452 0.02509 0.02552 0.03284 0.04326 Eigenvalues --- 0.04727 0.04989 0.05118 0.05423 0.05528 Eigenvalues --- 0.05623 0.05956 0.06601 0.06825 0.06944 Eigenvalues --- 0.07202 0.08314 0.08959 0.09527 0.12682 Eigenvalues --- 0.15313 0.15546 0.15823 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16020 0.16028 0.16388 0.17222 0.17504 Eigenvalues --- 0.19149 0.19262 0.20813 0.22028 0.22123 Eigenvalues --- 0.22587 0.22975 0.23233 0.23517 0.23777 Eigenvalues --- 0.24060 0.24594 0.24838 0.24976 0.24999 Eigenvalues --- 0.25084 0.25395 0.25424 0.25844 0.26622 Eigenvalues --- 0.27699 0.29065 0.29529 0.30460 0.30987 Eigenvalues --- 0.32834 0.33918 0.34160 0.34555 0.34665 Eigenvalues --- 0.34725 0.34943 0.35034 0.35165 0.35466 Eigenvalues --- 0.35533 0.35561 0.35578 0.35591 0.35648 Eigenvalues --- 0.35769 0.35950 0.36083 0.36302 0.37456 Eigenvalues --- 0.39125 0.39611 0.40287 0.42306 0.42747 Eigenvalues --- 0.43389 0.43799 0.45925 0.46096 0.46614 Eigenvalues --- 0.47052 0.47267 0.47330 0.47911 0.48135 Eigenvalues --- 0.48470 0.48996 0.50043 0.51894 0.52302 Eigenvalues --- 0.52913 0.53962 0.54609 0.55841 0.59765 Eigenvalues --- 0.65116 0.67451 1.29939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.72136877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.66075 0.33925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 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3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 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 0.000012 0.000004 NO Predicted change in Energy=-1.177340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973880 7.928301 6.666812 2 9 0 -2.010748 10.807657 2.820745 3 9 0 2.349040 9.406372 -0.071937 4 8 0 1.087324 8.425788 4.448308 5 7 0 1.127510 11.186801 5.096714 6 7 0 2.119151 10.907717 5.972490 7 7 0 2.735288 12.582053 4.589398 8 7 0 -0.487342 7.382543 6.488941 9 7 0 3.761441 4.252643 11.999741 10 6 0 3.055852 11.767562 5.628244 11 6 0 1.517436 12.184129 4.282637 12 6 0 -0.104814 10.428557 5.106722 13 6 0 -0.056359 9.192574 4.169301 14 6 0 -1.346821 8.332248 4.367486 15 6 0 -1.354394 7.107828 3.441638 16 6 0 -1.471162 7.876929 5.798365 17 6 0 -2.190547 7.235683 8.031543 18 6 0 -0.870971 7.018659 7.765219 19 6 0 2.981952 4.723735 11.286238 20 6 0 0.123616 6.437368 8.684358 21 6 0 -0.112453 6.380373 10.061763 22 6 0 0.818402 5.817829 10.916931 23 6 0 2.013402 5.306372 10.402795 24 6 0 2.264282 5.366610 9.029849 25 6 0 1.324653 5.928332 8.182145 26 6 0 0.058729 9.653787 2.719805 27 6 0 1.168875 9.310357 1.952783 28 6 0 1.266875 9.753460 0.645394 29 6 0 0.295535 10.538304 0.050607 30 6 0 -0.817124 10.888786 0.804686 31 6 0 -0.912045 10.444195 2.109783 32 1 0 4.002374 11.814626 6.147851 33 1 0 0.888580 12.583503 3.500063 34 1 0 0.945330 8.005941 5.317363 35 1 0 -2.208094 8.961247 4.132516 36 1 0 -2.740488 7.011605 8.932630 37 1 0 -1.024805 6.794675 10.475528 38 1 0 0.629651 5.779478 11.983399 39 1 0 3.192120 4.971320 8.633041 40 1 0 1.514383 5.970745 7.116908 41 1 0 1.950874 8.701035 2.384553 42 1 0 0.412454 10.864215 -0.975671 43 1 0 -1.611965 11.500771 0.395469 44 1 0 -0.927157 11.085595 4.823350 45 1 0 -0.254341 10.104967 6.136239 46 1 0 -0.464678 6.500669 3.615435 47 1 0 -2.238515 6.494259 3.627276 48 1 0 -1.365783 7.414805 2.394509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900055 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654313 4.233239 4.794380 0.000000 5 N 5.468494 3.895183 5.601519 2.836413 0.000000 6 N 5.941209 5.196111 6.232333 3.089946 1.352118 7 N 7.652950 5.366700 5.653510 4.473280 2.188389 8 N 2.551934 5.244791 7.428732 2.780668 4.361012 9 N 9.344257 12.670451 13.201561 9.032729 10.132716 10 C 7.223311 5.871448 6.210223 4.053987 2.082861 11 C 6.630859 4.059543 5.231616 3.786498 1.345149 12 C 4.112992 3.000332 5.821062 2.421938 1.446947 13 C 4.043251 2.871712 4.880549 1.404926 2.497715 14 C 2.845593 2.993469 5.875509 2.437282 3.847410 15 C 3.701035 3.808549 5.598566 2.951675 5.053429 16 C 1.736377 4.212664 7.168932 2.944443 4.266223 17 C 1.719250 6.320106 9.538665 5.000036 5.935829 18 C 2.540900 6.332725 8.802877 4.100832 5.337438 19 C 8.190254 11.558794 12.301862 8.003256 9.138949 20 C 3.985957 7.618194 9.510005 4.777726 6.036233 21 C 4.702078 8.696936 10.858521 6.093772 7.020753 22 C 6.074455 9.922232 11.660862 6.979746 7.924414 23 C 6.760552 10.195361 11.253562 6.785595 7.969865 24 C 6.291625 9.296980 9.958382 5.633322 7.115928 25 C 4.977298 7.979807 9.015320 4.498350 6.100020 26 C 5.268101 2.371569 3.619470 2.356631 3.023594 27 C 6.426085 3.620120 2.345527 2.648917 3.661565 28 C 7.587667 4.072628 1.343918 4.032010 4.678476 29 C 7.827859 3.614576 2.348014 4.942613 5.155184 30 C 6.912351 2.344316 3.604249 4.792626 4.721432 31 C 5.598875 1.358205 4.058528 3.679693 3.692290 32 H 8.002560 6.945593 6.871605 4.782279 3.124723 33 H 6.827723 3.467161 4.998629 4.269106 2.134750 34 H 4.145751 4.777144 5.742487 0.975546 3.193704 35 H 2.841842 2.273525 6.216352 3.353538 4.124199 36 H 2.455347 7.231712 10.616987 6.063101 6.863521 37 H 4.426095 8.698955 11.377733 6.591586 7.270136 38 H 6.772664 10.780005 12.705974 7.999376 8.770031 39 H 7.115430 9.742456 9.805973 5.820267 7.443147 40 H 4.917227 7.367447 8.011222 3.651170 5.606969 41 H 6.571763 4.508057 2.586576 2.254011 3.769984 42 H 8.859707 4.504208 2.586969 5.985059 6.122845 43 H 7.344869 2.553704 4.504946 5.759096 5.450230 44 H 4.189980 2.293871 6.125120 3.357583 2.075242 45 H 3.523531 3.817229 6.768093 2.732914 2.039728 46 H 4.200611 4.644568 5.473284 2.609304 5.166148 47 H 3.440352 4.394060 6.573449 3.932696 5.958969 48 H 4.593716 3.479813 4.883606 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414450 6.405350 0.000000 9 N 9.127698 11.195769 7.630029 0.000000 10 C 1.317289 1.358439 5.702930 9.877643 0.000000 11 C 2.201566 1.317425 5.651738 11.291489 2.085883 12 C 2.434166 3.601575 3.366758 10.030132 3.471992 13 C 3.305457 4.411160 2.973666 10.014705 4.294757 14 C 4.606739 5.896923 2.478148 10.049320 5.724896 15 C 5.736713 6.928924 3.180142 10.371353 6.778247 16 C 4.701738 6.426041 1.299698 8.886655 5.971584 17 C 6.024701 8.043375 2.302629 7.750567 7.337471 18 C 5.222975 7.351345 1.381473 6.858663 6.522168 19 C 8.198900 10.327713 6.489940 1.156987 9.035146 20 C 5.596463 7.832412 2.467079 5.385031 6.807996 21 C 6.496079 8.747412 3.729603 4.825977 7.662640 22 C 7.214319 9.458691 4.874463 3.504821 8.268961 23 C 7.142398 9.340890 5.087480 2.591568 8.101235 24 C 6.330274 8.485403 4.253426 3.507516 7.291755 25 C 5.505277 7.692185 2.874891 4.829069 6.604246 26 C 4.049399 4.385668 4.434312 11.357801 4.680791 27 C 4.428615 4.484349 5.199640 11.543104 4.807032 28 C 5.516941 5.070734 6.545652 12.860912 5.664437 29 C 6.207313 5.543458 7.212757 13.939291 6.343537 30 C 5.943759 5.459930 6.686797 13.796047 6.248112 31 C 4.931887 4.901221 5.360141 12.569330 5.465810 32 H 2.097562 2.150169 6.318010 9.564845 1.080791 33 H 3.230396 2.144058 6.154392 12.243410 3.145152 34 H 3.198022 4.967361 1.952887 8.165287 4.324436 35 H 5.089135 6.144591 3.317535 10.940728 6.149938 36 H 6.896245 8.937430 3.344529 7.700268 8.193634 37 H 6.861408 9.070753 4.065383 5.629680 8.054659 38 H 8.040427 10.265475 5.831515 3.484193 9.062649 39 H 6.593224 8.630353 4.893833 3.489311 7.432112 40 H 5.103834 7.182500 2.528719 5.642978 6.180237 41 H 4.215573 4.531992 4.952708 10.747939 4.598489 42 H 7.154834 6.270289 8.285657 14.942889 7.170446 43 H 6.736179 6.136516 7.440093 14.699252 7.017239 44 H 3.260699 3.963285 4.084143 10.962334 4.120352 45 H 2.510913 4.179300 2.755046 9.206349 3.738938 46 H 5.626184 6.940577 3.005869 9.654547 6.647232 47 H 6.630828 7.919951 3.470559 10.541465 7.735756 48 H 6.094845 6.952465 4.187729 11.337909 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382170 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892666 3.919336 2.561358 1.535075 0.000000 16 C 5.457208 2.975917 2.527140 1.506715 2.481796 17 C 7.231221 4.806174 4.827121 3.916586 4.667197 18 C 6.671952 4.391128 4.280201 3.673763 4.351436 19 C 10.336958 8.958768 8.936031 8.923496 9.274995 20 C 7.371780 5.364816 5.292380 4.938435 5.488182 21 C 8.350953 6.398459 6.529374 6.144776 6.774781 22 C 9.221295 7.474601 7.595039 7.342052 7.890826 23 C 9.219862 7.666290 7.631705 7.541351 7.940088 24 C 8.341005 6.828385 6.606686 6.600962 6.881479 25 C 7.374166 5.635036 5.354007 5.240917 5.571437 26 C 3.312537 2.514833 1.525451 2.537103 2.999978 27 C 3.715949 3.580501 2.535355 3.621632 3.665339 28 C 4.381834 4.716008 3.805715 4.765000 4.657188 29 C 4.702325 5.073128 4.347236 5.118541 5.097993 30 C 4.384544 4.384828 3.844026 4.417014 4.640886 31 C 3.694732 3.103790 2.557414 3.121950 3.619510 32 H 3.128973 4.458040 5.221410 6.626504 7.627090 33 H 1.080455 2.865655 3.583181 4.880842 5.917547 34 H 4.342259 2.648818 1.931198 2.502539 3.100593 35 H 4.928395 2.743331 2.164447 1.092082 2.154363 36 H 8.155204 5.767140 5.886465 4.952468 5.664054 37 H 8.594249 6.547944 6.815887 6.306823 7.048568 38 H 10.055320 8.333191 8.554529 8.271954 8.869196 39 H 8.588084 7.286023 6.949574 7.077626 7.223996 40 H 6.829293 5.151188 4.640668 4.617630 4.799005 41 H 3.990305 3.823662 2.730554 3.865595 3.818447 42 H 5.532898 6.119875 5.430001 6.168893 6.061751 43 H 5.036885 5.061330 4.689296 5.087903 5.351957 44 H 2.734079 1.090068 2.183940 2.822207 4.232527 45 H 3.301205 1.089484 2.177269 2.732130 4.177778 46 H 6.056042 4.216840 2.778461 2.167588 1.091073 47 H 6.849181 4.713824 3.512335 2.172839 1.092061 48 H 5.884253 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453493 2.418334 25 C 4.158848 3.753463 2.486645 3.719285 1.397793 26 C 3.869796 6.254681 5.767533 10.307008 6.776832 27 C 4.879858 7.248539 6.572462 10.556408 7.393290 28 C 6.129545 8.535114 7.920948 11.893998 8.770886 29 C 6.575778 8.987951 8.559432 12.933115 9.559754 30 C 5.868209 8.213338 7.964283 12.739849 9.098865 31 C 4.528698 6.855389 6.612105 11.493224 7.768674 32 H 6.751829 7.928889 7.026141 8.816179 7.098840 33 H 5.744773 7.656012 7.228766 11.259782 8.076946 34 H 2.467273 4.218269 3.204009 7.109724 3.804246 35 H 2.119875 4.263836 4.331060 9.801471 5.703166 36 H 3.490500 1.079167 2.204085 6.596979 2.931634 37 H 4.821449 2.743448 2.723897 4.582591 2.157505 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870455 4.631784 2.672999 3.401125 40 H 3.779626 4.020340 2.684836 4.592614 2.146828 41 H 4.903427 7.154518 6.304345 9.804185 6.939064 42 H 7.639336 10.053446 9.635281 13.952141 10.629984 43 H 6.507177 8.765579 8.657460 13.625019 9.866913 44 H 3.397371 5.168218 5.019732 9.875389 6.133312 45 H 2.561047 3.946373 3.543882 8.121190 4.481857 46 H 2.769888 4.798008 4.201677 8.595229 5.103339 47 H 2.685932 4.466495 4.389504 9.436510 5.581843 48 H 3.436698 5.699866 5.407984 10.257071 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082100 9.041521 7.941096 6.731919 27 C 8.716775 9.626865 9.388708 8.175447 7.089945 28 C 10.096943 11.008850 10.748989 9.515165 8.452074 29 C 10.847953 11.858890 11.725697 10.547472 9.403874 30 C 10.320650 11.430094 11.458574 10.375105 9.144409 31 C 8.965934 10.097701 10.184769 9.151952 7.891097 32 H 7.860128 8.297191 8.026078 7.273499 6.779159 33 H 9.084976 10.039382 10.093046 9.195360 8.148825 34 H 5.125496 6.013244 5.855772 4.742179 3.559118 35 H 6.797690 8.066538 8.396162 7.543702 6.170768 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281446 9.077271 8.707460 7.441544 6.456943 42 H 11.924987 12.925355 12.764096 11.565612 10.443211 43 H 11.041026 12.202609 12.315050 11.278553 10.015395 44 H 7.088287 8.241848 8.554327 7.783746 6.553588 45 H 5.413175 6.510402 6.809748 6.096595 4.911541 46 H 6.457064 7.444756 7.323625 6.168402 4.938027 47 H 6.777590 7.933559 8.086874 7.122820 5.810617 48 H 7.837580 8.941625 8.944106 7.835828 6.553227 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654472 5.647892 6.481388 7.248864 7.254940 33 H 3.143357 3.631270 4.037498 4.053799 3.612001 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089579 36 H 7.308620 8.323800 9.604947 10.027231 9.208438 37 H 8.336655 9.153037 10.518448 11.155136 10.503813 38 H 10.057355 10.647589 12.031166 12.851054 12.375856 39 H 8.167619 8.218675 9.506731 10.632013 10.600641 40 H 5.917621 6.159592 7.500046 8.501812 8.334699 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973031 4.903436 4.957175 4.024985 45 H 3.460288 4.489795 5.708506 6.125770 5.418169 46 H 3.319377 3.650652 4.732871 5.439524 5.223036 47 H 4.010417 4.727011 5.639305 5.963914 5.412876 48 H 2.673592 3.195736 3.931870 4.243831 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506581 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953918 4.925431 0.000000 35 H 2.823176 7.125536 4.807299 3.501507 0.000000 36 H 7.853478 8.734425 8.586557 5.257766 5.208228 37 H 9.127837 8.318728 9.264378 5.652899 6.806469 38 H 11.028359 9.047204 10.877904 7.035114 8.933802 39 H 9.452482 7.325539 9.465680 5.025009 8.083103 40 H 7.139370 6.424960 7.563185 2.775646 5.630856 41 H 3.363095 5.297690 4.176888 3.177365 4.518861 42 H 3.383894 8.033391 4.818178 6.932241 6.048317 43 H 2.131928 8.044204 4.130804 6.555809 4.557419 44 H 2.788381 5.156168 2.700319 3.637928 2.575054 45 H 4.093898 4.587232 3.794580 2.552582 3.023268 46 H 4.244823 7.389575 6.232615 2.674046 3.059627 47 H 4.434444 8.579527 6.846444 3.908765 2.518377 48 H 3.076386 7.890698 5.746289 3.772765 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829086 10.120226 7.382078 5.480894 42 H 11.088646 12.237518 13.922616 11.609484 9.521037 43 H 9.711297 11.140005 13.116332 11.557273 9.248405 44 H 6.063970 7.097087 9.046813 8.298587 6.114182 45 H 4.854854 5.511904 7.326703 6.668317 4.602378 46 H 5.806283 6.889199 8.469976 6.394329 4.056823 47 H 5.354101 6.961458 8.863525 7.541142 5.151295 48 H 6.693235 8.111948 9.929897 8.103356 5.716793 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955856 4.499719 0.000000 45 H 4.572653 7.183338 6.062001 1.771437 0.000000 46 H 3.491644 6.394385 6.056854 4.763873 4.403369 47 H 4.895426 6.878319 5.991853 4.922460 4.823800 48 H 3.557345 5.139910 4.555424 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724193 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4930871544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2810 2691. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000000483 -0.000000484 2 9 0.000000119 0.000000109 -0.000000022 3 9 0.000000620 0.000000826 0.000000332 4 8 0.000000147 0.000000180 0.000000099 5 7 -0.000000187 0.000000087 0.000000502 6 7 -0.000000396 0.000000196 0.000000390 7 7 -0.000000097 0.000000394 0.000000757 8 7 -0.000000038 -0.000000116 -0.000000174 9 7 -0.000000406 -0.000000432 -0.000000078 10 6 -0.000000347 0.000000180 0.000000748 11 6 -0.000000293 0.000000070 0.000000665 12 6 -0.000000059 0.000000071 0.000000196 13 6 0.000000049 0.000000153 0.000000032 14 6 0.000000166 0.000000001 -0.000000256 15 6 0.000000373 0.000000070 -0.000000381 16 6 0.000000144 -0.000000259 -0.000000209 17 6 -0.000000186 -0.000000593 -0.000000480 18 6 -0.000000100 -0.000000371 -0.000000426 19 6 -0.000000356 -0.000000470 -0.000000117 20 6 -0.000000220 -0.000000409 -0.000000268 21 6 -0.000000393 -0.000000601 -0.000000335 22 6 -0.000000473 -0.000000596 -0.000000258 23 6 -0.000000272 -0.000000437 -0.000000162 24 6 -0.000000137 -0.000000208 -0.000000171 25 6 -0.000000112 -0.000000211 -0.000000200 26 6 0.000000260 0.000000293 0.000000078 27 6 0.000000339 0.000000484 0.000000207 28 6 0.000000448 0.000000661 0.000000293 29 6 0.000000496 0.000000636 0.000000225 30 6 0.000000352 0.000000459 0.000000157 31 6 0.000000246 0.000000273 0.000000076 32 1 -0.000000383 0.000000265 0.000000835 33 1 -0.000000150 0.000000318 0.000000497 34 1 0.000000058 0.000000076 0.000000007 35 1 0.000000118 -0.000000079 -0.000000259 36 1 -0.000000298 -0.000000715 -0.000000563 37 1 -0.000000464 -0.000000754 -0.000000376 38 1 -0.000000564 -0.000000764 -0.000000279 39 1 -0.000000044 -0.000000085 -0.000000067 40 1 0.000000040 -0.000000073 -0.000000132 41 1 0.000000355 0.000000509 0.000000212 42 1 0.000000578 0.000000776 0.000000283 43 1 0.000000352 0.000000434 0.000000115 44 1 -0.000000162 -0.000000054 0.000000155 45 1 -0.000000231 -0.000000141 0.000000080 46 1 0.000000413 0.000000148 -0.000000339 47 1 0.000000413 -0.000000025 -0.000000559 48 1 0.000000481 0.000000204 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000835 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 0.000000323 RMS 0.000000061 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=-1.18D-11 R= 3.86D-02 Trust test= 3.86D-02 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00261 0.00326 0.00361 0.00786 Eigenvalues --- 0.00968 0.01032 0.01342 0.01484 0.01651 Eigenvalues --- 0.01821 0.01908 0.02014 0.02117 0.02128 Eigenvalues --- 0.02176 0.02188 0.02216 0.02219 0.02225 Eigenvalues --- 0.02231 0.02238 0.02248 0.02263 0.02265 Eigenvalues --- 0.02281 0.02296 0.02298 0.02304 0.02332 Eigenvalues --- 0.02447 0.02511 0.02553 0.03291 0.04354 Eigenvalues --- 0.04699 0.05036 0.05113 0.05426 0.05542 Eigenvalues --- 0.05622 0.05951 0.06601 0.06838 0.06951 Eigenvalues --- 0.07231 0.08311 0.08977 0.09541 0.12680 Eigenvalues --- 0.15346 0.15589 0.15825 0.15935 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16021 0.16028 0.16395 0.17321 0.17520 Eigenvalues --- 0.19178 0.19279 0.20837 0.22032 0.22232 Eigenvalues --- 0.22751 0.22963 0.23203 0.23535 0.23776 Eigenvalues --- 0.24087 0.24600 0.24828 0.24980 0.25000 Eigenvalues --- 0.25084 0.25401 0.25574 0.25848 0.26813 Eigenvalues --- 0.27722 0.29085 0.29533 0.30457 0.30965 Eigenvalues --- 0.32848 0.34013 0.34180 0.34560 0.34677 Eigenvalues --- 0.34724 0.34953 0.35057 0.35187 0.35468 Eigenvalues --- 0.35533 0.35562 0.35577 0.35591 0.35652 Eigenvalues --- 0.35776 0.35947 0.36085 0.36318 0.37522 Eigenvalues --- 0.39145 0.39585 0.40283 0.42287 0.42760 Eigenvalues --- 0.43404 0.43925 0.46077 0.46142 0.46624 Eigenvalues --- 0.47065 0.47271 0.47337 0.47917 0.48134 Eigenvalues --- 0.48489 0.49050 0.50156 0.51877 0.52307 Eigenvalues --- 0.52932 0.53945 0.54859 0.55830 0.59780 Eigenvalues --- 0.65268 0.67354 1.30032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.23514539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41879 0.58121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A31 1.90260 0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 -0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A65 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A66 2.10485 0.00000 -0.00000 0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 -0.00000 0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A72 2.06983 -0.00000 -0.00000 0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.13907 0.00000 0.00000 -0.00000 0.00000 2.13907 A75 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 -0.00000 0.00000 2.07888 A82 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 -0.00000 0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D4 -3.11273 0.00000 -0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 -0.00000 0.00000 -0.00000 1.23100 D6 -0.87995 -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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.840396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973881 7.928301 6.666813 2 9 0 -2.010748 10.807659 2.820746 3 9 0 2.349038 9.406368 -0.071938 4 8 0 1.087323 8.425787 4.448307 5 7 0 1.127512 11.186800 5.096713 6 7 0 2.119154 10.907714 5.972488 7 7 0 2.735292 12.582050 4.589396 8 7 0 -0.487342 7.382545 6.488942 9 7 0 3.761442 4.252645 11.999741 10 6 0 3.055856 11.767559 5.628242 11 6 0 1.517440 12.184127 4.282635 12 6 0 -0.104812 10.428558 5.106722 13 6 0 -0.056359 9.192575 4.169301 14 6 0 -1.346822 8.332249 4.367487 15 6 0 -1.354397 7.107829 3.441639 16 6 0 -1.471162 7.876930 5.798366 17 6 0 -2.190548 7.235683 8.031544 18 6 0 -0.870971 7.018660 7.765219 19 6 0 2.981952 4.723737 11.286239 20 6 0 0.123615 6.437369 8.684359 21 6 0 -0.112459 6.380361 10.061762 22 6 0 0.818396 5.817818 10.916930 23 6 0 2.013402 5.306374 10.402796 24 6 0 2.264288 5.366624 9.029851 25 6 0 1.324659 5.928346 8.182148 26 6 0 0.058729 9.653787 2.719805 27 6 0 1.168873 9.310356 1.952782 28 6 0 1.266874 9.753457 0.645393 29 6 0 0.295534 10.538303 0.050606 30 6 0 -0.817124 10.888785 0.804685 31 6 0 -0.912045 10.444195 2.109783 32 1 0 4.002378 11.814621 6.147848 33 1 0 0.888583 12.583502 3.500062 34 1 0 0.945329 8.005942 5.317363 35 1 0 -2.208095 8.961250 4.132518 36 1 0 -2.740489 7.011604 8.932630 37 1 0 -1.024816 6.794652 10.475527 38 1 0 0.629640 5.779456 11.983397 39 1 0 3.192131 4.971344 8.633044 40 1 0 1.514394 5.970768 7.116912 41 1 0 1.950873 8.701033 2.384552 42 1 0 0.412453 10.864213 -0.975672 43 1 0 -1.611965 11.500771 0.395468 44 1 0 -0.927155 11.085596 4.823350 45 1 0 -0.254340 10.104968 6.136239 46 1 0 -0.464682 6.500670 3.615436 47 1 0 -2.238518 6.494262 3.627278 48 1 0 -1.365787 7.414807 2.394510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900057 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654314 4.233239 4.794380 0.000000 5 N 5.468497 3.895183 5.601519 2.836413 0.000000 6 N 5.941211 5.196112 6.232333 3.089945 1.352118 7 N 7.652953 5.366701 5.653510 4.473279 2.188389 8 N 2.551934 5.244791 7.428732 2.780668 4.361011 9 N 9.344258 12.670451 13.201560 9.032728 10.132714 10 C 7.223313 5.871449 6.210222 4.053986 2.082861 11 C 6.630861 4.059544 5.231616 3.786498 1.345149 12 C 4.112995 3.000333 5.821062 2.421938 1.446947 13 C 4.043252 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993469 5.875509 2.437282 3.847410 15 C 3.701034 3.808548 5.598565 2.951675 5.053429 16 C 1.736377 4.212665 7.168931 2.944443 4.266224 17 C 1.719250 6.320107 9.538665 5.000037 5.935831 18 C 2.540900 6.332726 8.802877 4.100833 5.337439 19 C 8.190255 11.558794 12.301861 8.003255 9.138947 20 C 3.985957 7.618195 9.510005 4.777726 6.036233 21 C 4.702077 8.696941 10.858525 6.093777 7.020762 22 C 6.074454 9.922236 11.660865 6.979749 7.924421 23 C 6.760552 10.195362 11.253562 6.785595 7.969864 24 C 6.291626 9.296977 9.958377 5.633318 7.115918 25 C 4.977299 7.979803 9.015316 4.498345 6.100010 26 C 5.268102 2.371569 3.619470 2.356631 3.023594 27 C 6.426086 3.620120 2.345527 2.648917 3.661565 28 C 7.587667 4.072628 1.343918 4.032010 4.678476 29 C 7.827859 3.614576 2.348014 4.942613 5.155185 30 C 6.912352 2.344316 3.604249 4.792626 4.721432 31 C 5.598876 1.358205 4.058528 3.679693 3.692290 32 H 8.002562 6.945593 6.871605 4.782278 3.124723 33 H 6.827726 3.467162 4.998629 4.269106 2.134750 34 H 4.145751 4.777144 5.742487 0.975546 3.193703 35 H 2.841842 2.273525 6.216352 3.353538 4.124199 36 H 2.455347 7.231713 10.616987 6.063102 6.863523 37 H 4.426095 8.698963 11.377740 6.591594 7.270153 38 H 6.772663 10.780011 12.705980 7.999382 8.770044 39 H 7.115431 9.742450 9.805965 5.820259 7.443130 40 H 4.917228 7.367440 8.011213 3.651158 5.606949 41 H 6.571763 4.508057 2.586576 2.254011 3.769984 42 H 8.859708 4.504208 2.586969 5.985059 6.122845 43 H 7.344870 2.553704 4.504946 5.759096 5.450231 44 H 4.189983 2.293872 6.125120 3.357583 2.075242 45 H 3.523534 3.817229 6.768093 2.732914 2.039728 46 H 4.200609 4.644567 5.473283 2.609304 5.166148 47 H 3.440349 4.394060 6.573449 3.932696 5.958969 48 H 4.593715 3.479813 4.883606 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414449 6.405349 0.000000 9 N 9.127696 11.195766 7.630029 0.000000 10 C 1.317289 1.358439 5.702929 9.877641 0.000000 11 C 2.201566 1.317425 5.651737 11.291487 2.085883 12 C 2.434166 3.601575 3.366757 10.030131 3.471992 13 C 3.305456 4.411160 2.973666 10.014704 4.294756 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928924 3.180143 10.371355 6.778247 16 C 4.701737 6.426041 1.299698 8.886655 5.971584 17 C 6.024704 8.043377 2.302629 7.750567 7.337473 18 C 5.222976 7.351346 1.381473 6.858664 6.522169 19 C 8.198898 10.327711 6.489940 1.156987 9.035143 20 C 5.596463 7.832412 2.467079 5.385031 6.807996 21 C 6.496089 8.747423 3.729605 4.825977 7.662651 22 C 7.214327 9.458700 4.874464 3.504820 8.268970 23 C 7.142396 9.340888 5.087481 2.591568 8.101233 24 C 6.330262 8.485390 4.253425 3.507516 7.291741 25 C 5.505263 7.692173 2.874889 4.829069 6.604232 26 C 4.049399 4.385668 4.434312 11.357801 4.680791 27 C 4.428614 4.484348 5.199639 11.543104 4.807032 28 C 5.516940 5.070734 6.545652 12.860911 5.664437 29 C 6.207313 5.543459 7.212757 13.939291 6.343537 30 C 5.943759 5.459930 6.686797 13.796047 6.248113 31 C 4.931887 4.901221 5.360141 12.569330 5.465810 32 H 2.097562 2.150169 6.318008 9.564841 1.080791 33 H 3.230396 2.144058 6.154391 12.243409 3.145152 34 H 3.198021 4.967360 1.952887 8.165287 4.324434 35 H 5.089134 6.144591 3.317534 10.940728 6.149937 36 H 6.896248 8.937433 3.344529 7.700268 8.193637 37 H 6.861427 9.070773 4.065385 5.629680 8.054679 38 H 8.040442 10.265490 5.831516 3.484193 9.062665 39 H 6.593203 8.630332 4.893831 3.489311 7.432089 40 H 5.103810 7.182477 2.528716 5.642978 6.180212 41 H 4.215572 4.531991 4.952708 10.747938 4.598488 42 H 7.154834 6.270290 8.285657 14.942889 7.170446 43 H 6.736180 6.136517 7.440093 14.699251 7.017239 44 H 3.260699 3.963285 4.084143 10.962334 4.120352 45 H 2.510913 4.179301 2.755046 9.206348 3.738939 46 H 5.626183 6.940577 3.005870 9.654549 6.647232 47 H 6.630827 7.919950 3.470560 10.541466 7.735755 48 H 6.094845 6.952465 4.187729 11.337910 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382170 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892666 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975918 2.527140 1.506715 2.481796 17 C 7.231223 4.806176 4.827122 3.916586 4.667196 18 C 6.671952 4.391129 4.280202 3.673764 4.351436 19 C 10.336956 8.958768 8.936031 8.923496 9.274996 20 C 7.371780 5.364816 5.292381 4.938435 5.488182 21 C 8.350962 6.398467 6.529378 6.144777 6.774780 22 C 9.221302 7.474607 7.595043 7.342053 7.890825 23 C 9.219860 7.666290 7.631705 7.541352 7.940089 24 C 8.340994 6.828378 6.606682 6.600961 6.881482 25 C 7.374155 5.635028 5.354002 5.240916 5.571440 26 C 3.312536 2.514833 1.525451 2.537103 2.999978 27 C 3.715949 3.580501 2.535355 3.621632 3.665339 28 C 4.381834 4.716009 3.805715 4.765000 4.657188 29 C 4.702325 5.073128 4.347236 5.118541 5.097992 30 C 4.384545 4.384828 3.844026 4.417014 4.640885 31 C 3.694733 3.103790 2.557414 3.121950 3.619510 32 H 3.128973 4.458040 5.221410 6.626503 7.627089 33 H 1.080455 2.865655 3.583181 4.880842 5.917547 34 H 4.342258 2.648818 1.931197 2.502539 3.100594 35 H 4.928395 2.743331 2.164447 1.092082 2.154363 36 H 8.155207 5.767143 5.886466 4.952468 5.664052 37 H 8.594266 6.547958 6.815895 6.306826 7.048566 38 H 10.055333 8.333200 8.554535 8.271955 8.869194 39 H 8.588066 7.286011 6.949567 7.077624 7.223999 40 H 6.829272 5.151173 4.640658 4.617628 4.799010 41 H 3.990304 3.823662 2.730554 3.865595 3.818447 42 H 5.532899 6.119876 5.430001 6.168893 6.061750 43 H 5.036886 5.061330 4.689296 5.087903 5.351956 44 H 2.734079 1.090068 2.183940 2.822207 4.232528 45 H 3.301205 1.089484 2.177269 2.732130 4.177778 46 H 6.056042 4.216841 2.778461 2.167588 1.091073 47 H 6.849181 4.713824 3.512335 2.172839 1.092061 48 H 5.884253 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718298 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540552 4.933109 3.762761 2.453493 2.418334 25 C 4.158847 3.753464 2.486646 3.719285 1.397793 26 C 3.869796 6.254681 5.767533 10.307008 6.776832 27 C 4.879858 7.248539 6.572463 10.556407 7.393290 28 C 6.129545 8.535114 7.920949 11.893997 8.770886 29 C 6.575778 8.987951 8.559432 12.933114 9.559754 30 C 5.868210 8.213339 7.964283 12.739849 9.098865 31 C 4.528698 6.855390 6.612106 11.493224 7.768674 32 H 6.751828 7.928892 7.026142 8.816176 7.098840 33 H 5.744773 7.656014 7.228767 11.259780 8.076947 34 H 2.467273 4.218270 3.204009 7.109724 3.804247 35 H 2.119875 4.263836 4.331060 9.801470 5.703166 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821451 2.743446 2.723897 4.582590 2.157506 38 H 6.860567 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870457 4.631784 2.672999 3.401125 40 H 3.779624 4.020343 2.684836 4.592614 2.146828 41 H 4.903427 7.154518 6.304345 9.804184 6.939064 42 H 7.639336 10.053446 9.635281 13.952141 10.629985 43 H 6.507177 8.765579 8.657461 13.625019 9.866914 44 H 3.397372 5.168220 5.019733 9.875388 6.133313 45 H 2.561048 3.946376 3.543883 8.121190 4.481857 46 H 2.769888 4.798007 4.201677 8.595231 5.103340 47 H 2.685932 4.466493 4.389503 9.436511 5.581843 48 H 3.436698 5.699865 5.407984 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040457 9.082104 9.041521 7.941092 6.731915 27 C 8.716779 9.626869 9.388708 8.175442 7.089940 28 C 10.096947 11.008854 10.748989 9.515161 8.452070 29 C 10.847957 11.858893 11.725697 10.547468 9.403870 30 C 10.320654 11.430097 11.458574 10.375101 9.144405 31 C 8.965939 10.097704 10.184769 9.151949 7.891093 32 H 7.860139 8.297200 8.026075 7.273484 6.779144 33 H 9.084985 10.039390 10.093045 9.195350 8.148816 34 H 5.125500 6.013247 5.855773 4.742174 3.559113 35 H 6.797692 8.066539 8.396162 7.543700 6.170766 36 H 2.929155 4.245967 5.260102 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281449 9.077274 8.707460 7.441540 6.456938 42 H 11.924991 12.925358 12.764096 11.565608 10.443207 43 H 11.041030 12.202613 12.315050 11.278549 10.015391 44 H 7.088295 8.241854 8.554326 7.783740 6.553581 45 H 5.413183 6.510409 6.809748 6.096587 4.911532 46 H 6.457063 7.444756 7.323626 6.168406 4.938031 47 H 6.777587 7.933557 8.086875 7.122824 5.810622 48 H 7.837580 8.941625 8.944107 7.835831 6.553229 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654472 5.647891 6.481388 7.248864 7.254940 33 H 3.143357 3.631271 4.037498 4.053800 3.612002 34 H 3.201369 3.615505 4.998450 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089580 36 H 7.308621 8.323800 9.604947 10.027232 9.208439 37 H 8.336663 9.153044 10.518455 11.155143 10.503820 38 H 10.057361 10.647594 12.031171 12.851060 12.375862 39 H 8.167611 8.218667 9.506724 10.632005 10.600634 40 H 5.917612 6.159583 7.500037 8.501803 8.334691 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973031 4.903436 4.957175 4.024986 45 H 3.460288 4.489795 5.708506 6.125771 5.418170 46 H 3.319376 3.650651 4.732870 5.439523 5.223035 47 H 4.010417 4.727012 5.639305 5.963914 5.412876 48 H 2.673592 3.195737 3.931870 4.243831 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506581 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953917 4.925431 0.000000 35 H 2.823177 7.125535 4.807299 3.501507 0.000000 36 H 7.853479 8.734428 8.586560 5.257767 5.208228 37 H 9.127845 8.318749 9.264394 5.652906 6.806472 38 H 11.028365 9.047221 10.877917 7.035119 8.933804 39 H 9.452476 7.325513 9.465664 5.025002 8.083101 40 H 7.139362 6.424933 7.563167 2.775633 5.630853 41 H 3.363095 5.297688 4.176888 3.177365 4.518861 42 H 3.383894 8.033392 4.818179 6.932241 6.048317 43 H 2.131928 8.044204 4.130805 6.555809 4.557420 44 H 2.788382 5.156168 2.700319 3.637928 2.575054 45 H 4.093898 4.587232 3.794580 2.552582 3.023268 46 H 4.244822 7.389574 6.232615 2.674047 3.059627 47 H 4.434444 8.579527 6.846444 3.908765 2.518377 48 H 3.076385 7.890698 5.746290 3.772766 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317571 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741750 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829093 10.120232 7.382070 5.480884 42 H 11.088646 12.237526 13.922622 11.609477 9.521029 43 H 9.711298 11.140013 13.116338 11.557267 9.248398 44 H 6.063973 7.097101 9.046823 8.298576 6.114168 45 H 4.854857 5.511918 7.326713 6.668305 4.602363 46 H 5.806281 6.889197 8.469975 6.394334 4.056830 47 H 5.354099 6.961452 8.863521 7.541148 5.151304 48 H 6.693234 8.111947 9.929897 8.103359 5.716797 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955856 4.499719 0.000000 45 H 4.572652 7.183338 6.062001 1.771437 0.000000 46 H 3.491643 6.394384 6.056853 4.763873 4.403369 47 H 4.895427 6.878319 5.991853 4.922460 4.823800 48 H 3.557346 5.139910 4.555423 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724193 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4930966525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000007 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3136 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1363 253. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000125 -0.000000488 -0.000000495 2 9 0.000000132 0.000000100 -0.000000013 3 9 0.000000610 0.000000836 0.000000342 4 8 0.000000128 0.000000164 0.000000100 5 7 -0.000000161 0.000000071 0.000000361 6 7 -0.000000344 0.000000196 0.000000556 7 7 -0.000000204 0.000000307 0.000000727 8 7 -0.000000015 -0.000000156 -0.000000185 9 7 -0.000000449 -0.000000404 -0.000000117 10 6 -0.000000335 0.000000189 0.000000717 11 6 -0.000000241 0.000000264 0.000000674 12 6 -0.000000125 -0.000000013 0.000000176 13 6 0.000000073 0.000000143 0.000000013 14 6 0.000000167 -0.000000012 -0.000000235 15 6 0.000000388 0.000000091 -0.000000368 16 6 0.000000063 -0.000000219 -0.000000280 17 6 -0.000000200 -0.000000589 -0.000000476 18 6 -0.000000120 -0.000000366 -0.000000355 19 6 -0.000000186 -0.000000580 0.000000039 20 6 -0.000000212 -0.000000415 -0.000000249 21 6 -0.000000392 -0.000000557 -0.000000378 22 6 -0.000000511 -0.000000537 -0.000000225 23 6 -0.000000352 -0.000000396 -0.000000205 24 6 -0.000000146 -0.000000243 -0.000000270 25 6 -0.000000158 -0.000000228 -0.000000199 26 6 0.000000232 0.000000299 0.000000091 27 6 0.000000352 0.000000483 0.000000194 28 6 0.000000460 0.000000656 0.000000280 29 6 0.000000496 0.000000646 0.000000229 30 6 0.000000360 0.000000452 0.000000147 31 6 0.000000226 0.000000272 0.000000085 32 1 -0.000000391 0.000000262 0.000000840 33 1 -0.000000139 0.000000289 0.000000525 34 1 0.000000065 0.000000076 0.000000011 35 1 0.000000121 -0.000000073 -0.000000271 36 1 -0.000000286 -0.000000713 -0.000000564 37 1 -0.000000440 -0.000000709 -0.000000373 38 1 -0.000000533 -0.000000730 -0.000000254 39 1 -0.000000043 -0.000000137 -0.000000066 40 1 0.000000023 -0.000000109 -0.000000149 41 1 0.000000357 0.000000510 0.000000212 42 1 0.000000578 0.000000776 0.000000286 43 1 0.000000353 0.000000430 0.000000113 44 1 -0.000000163 -0.000000034 0.000000143 45 1 -0.000000223 -0.000000135 0.000000109 46 1 0.000000415 0.000000145 -0.000000340 47 1 0.000000410 -0.000000025 -0.000000558 48 1 0.000000483 0.000000210 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000034 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= 3.82D-11 DEPred=-7.84D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00283 0.00336 0.00381 0.00784 Eigenvalues --- 0.00979 0.01031 0.01351 0.01407 0.01649 Eigenvalues --- 0.01820 0.01904 0.02013 0.02117 0.02127 Eigenvalues --- 0.02176 0.02188 0.02216 0.02219 0.02224 Eigenvalues --- 0.02231 0.02237 0.02248 0.02263 0.02265 Eigenvalues --- 0.02279 0.02290 0.02296 0.02304 0.02331 Eigenvalues --- 0.02450 0.02509 0.02549 0.03286 0.04317 Eigenvalues --- 0.04701 0.04989 0.05113 0.05423 0.05530 Eigenvalues --- 0.05623 0.05948 0.06592 0.06816 0.06946 Eigenvalues --- 0.07199 0.08312 0.08963 0.09516 0.12669 Eigenvalues --- 0.15302 0.15532 0.15822 0.15923 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16020 0.16028 0.16392 0.17262 0.17507 Eigenvalues --- 0.19168 0.19232 0.20815 0.22028 0.22087 Eigenvalues --- 0.22581 0.22973 0.23195 0.23514 0.23751 Eigenvalues --- 0.24054 0.24598 0.24825 0.24979 0.25001 Eigenvalues --- 0.25086 0.25369 0.25446 0.25842 0.26605 Eigenvalues --- 0.27662 0.29070 0.29533 0.30444 0.31004 Eigenvalues --- 0.32833 0.33871 0.34145 0.34560 0.34665 Eigenvalues --- 0.34724 0.34945 0.35023 0.35168 0.35467 Eigenvalues --- 0.35533 0.35558 0.35573 0.35588 0.35647 Eigenvalues --- 0.35771 0.35945 0.36083 0.36283 0.37468 Eigenvalues --- 0.39157 0.39593 0.40165 0.42281 0.42752 Eigenvalues --- 0.43383 0.43797 0.45903 0.46095 0.46616 Eigenvalues --- 0.47057 0.47267 0.47344 0.47894 0.48124 Eigenvalues --- 0.48464 0.48980 0.50062 0.51880 0.52289 Eigenvalues --- 0.52939 0.53949 0.54905 0.55900 0.59739 Eigenvalues --- 0.65066 0.67383 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.80135478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20556252D-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 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.577686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928262 6.666795 2 9 0 -2.010748 10.807666 2.820753 3 9 0 2.349032 9.406379 -0.071941 4 8 0 1.087318 8.425782 4.448302 5 7 0 1.127513 11.186786 5.096726 6 7 0 2.119143 10.907696 5.972514 7 7 0 2.735308 12.582022 4.589422 8 7 0 -0.487343 7.382542 6.488935 9 7 0 3.761458 4.252696 11.999751 10 6 0 3.055855 11.767533 5.628274 11 6 0 1.517456 12.184107 4.282650 12 6 0 -0.104815 10.428550 5.106725 13 6 0 -0.056363 9.192571 4.169299 14 6 0 -1.346826 8.332245 4.367479 15 6 0 -1.354401 7.107831 3.441624 16 6 0 -1.471167 7.876917 5.798356 17 6 0 -2.190555 7.235648 8.031527 18 6 0 -0.870974 7.018647 7.765209 19 6 0 2.981964 4.723776 11.286245 20 6 0 0.123616 6.437368 8.684352 21 6 0 -0.112441 6.380405 10.061759 22 6 0 0.818417 5.817874 10.916932 23 6 0 2.013410 5.306399 10.402797 24 6 0 2.264278 5.366605 9.029847 25 6 0 1.324646 5.928314 8.182139 26 6 0 0.058725 9.653790 2.719805 27 6 0 1.168868 9.310359 1.952779 28 6 0 1.266869 9.753468 0.645392 29 6 0 0.295532 10.538320 0.050611 30 6 0 -0.817125 10.888802 0.804692 31 6 0 -0.912047 10.444204 2.109787 32 1 0 4.002372 11.814590 6.147890 33 1 0 0.888611 12.583484 3.500068 34 1 0 0.945326 8.005936 5.317358 35 1 0 -2.208099 8.961247 4.132514 36 1 0 -2.740496 7.011556 8.932609 37 1 0 -1.024787 6.794724 10.475523 38 1 0 0.629676 5.779549 11.983403 39 1 0 3.192111 4.971300 8.633040 40 1 0 1.514367 5.970704 7.116900 41 1 0 1.950866 8.701031 2.384545 42 1 0 0.412451 10.864236 -0.975666 43 1 0 -1.611965 11.500792 0.395479 44 1 0 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6.320111 9.538665 5.000038 5.935834 18 C 2.540900 6.332724 8.802876 4.100830 5.337427 19 C 8.190253 11.558782 12.301860 8.003249 9.138907 20 C 3.985956 7.618189 9.510003 4.777722 6.036210 21 C 4.702078 8.696918 10.858511 6.093759 7.020707 22 C 6.074455 9.922213 11.660852 6.979732 7.924364 23 C 6.760550 10.195351 11.253560 6.785588 7.969827 24 C 6.291623 9.296981 9.958389 5.633325 7.115910 25 C 4.977296 7.979811 9.015328 4.498356 6.100013 26 C 5.268106 2.371569 3.619470 2.356631 3.023597 27 C 6.426087 3.620120 2.345527 2.648917 3.661569 28 C 7.587669 4.072628 1.343918 4.032011 4.678482 29 C 7.827862 3.614576 2.348014 4.942614 5.155190 30 C 6.912358 2.344316 3.604249 4.792626 4.721437 31 C 5.598883 1.358205 4.058528 3.679693 3.692294 32 H 8.002566 6.945600 6.871631 4.782275 3.124723 33 H 6.827751 3.467172 4.998607 4.269089 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193693 35 H 2.841844 2.273527 6.216351 3.353538 4.124201 36 H 2.455349 7.231720 10.616987 6.063103 6.863530 37 H 4.426096 8.698927 11.377715 6.591565 7.270080 38 H 6.772664 10.779980 12.705960 7.999358 8.769970 39 H 7.115428 9.742463 9.805988 5.820277 7.443140 40 H 4.917224 7.367463 8.011240 3.651190 5.606984 41 H 6.571763 4.508056 2.586576 2.254012 3.769988 42 H 8.859710 4.504208 2.586969 5.985059 6.122851 43 H 7.344877 2.553704 4.504946 5.759096 5.450235 44 H 4.190008 2.293866 6.125116 3.357583 2.075242 45 H 3.523549 3.817223 6.768095 2.732917 2.039727 46 H 4.200599 4.644568 5.473278 2.609305 5.166145 47 H 3.440334 4.394062 6.573444 3.932696 5.958969 48 H 4.593707 3.479814 4.883601 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405328 0.000000 9 N 9.127640 11.195697 7.630029 0.000000 10 C 1.317289 1.358439 5.702906 9.877569 0.000000 11 C 2.201565 1.317425 5.651720 11.291434 2.085883 12 C 2.434165 3.601575 3.366749 10.030107 3.471991 13 C 3.305460 4.411157 2.973661 10.014695 4.294757 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736714 6.928920 3.180150 10.371371 6.778246 16 C 4.701731 6.426038 1.299698 8.886655 5.971578 17 C 6.024697 8.043378 2.302629 7.750565 7.337467 18 C 5.222955 7.351329 1.381473 6.858663 6.522146 19 C 8.198845 10.327647 6.489939 1.156987 9.035076 20 C 5.596429 7.832378 2.467079 5.385031 6.807957 21 C 6.496019 8.747354 3.729599 4.825977 7.662574 22 C 7.214253 9.458623 4.874459 3.504821 8.268885 23 C 7.142347 9.340833 5.087480 2.591568 8.101173 24 C 6.330249 8.485369 4.253429 3.507516 7.291719 25 C 5.505262 7.692165 2.874896 4.829069 6.604224 26 C 4.049410 4.385671 4.434309 11.357792 4.680800 27 C 4.428631 4.484350 5.199637 11.543099 4.807045 28 C 5.516959 5.070740 6.545650 12.860907 5.664454 29 C 6.207329 5.543468 7.212755 13.939285 6.343554 30 C 5.943770 5.459941 6.686795 13.796038 6.248126 31 C 4.931895 4.901230 5.360138 12.569320 5.465820 32 H 2.097562 2.150169 6.317983 9.564756 1.080791 33 H 3.230396 2.144058 6.154378 12.243361 3.145152 34 H 3.198013 4.967342 1.952883 8.165280 4.324420 35 H 5.089133 6.144595 3.317534 10.940726 6.149938 36 H 6.896243 8.937438 3.344529 7.700264 8.193634 37 H 6.861336 9.070685 4.065374 5.629681 8.054582 38 H 8.040348 10.265393 5.831510 3.484193 9.062558 39 H 6.593213 8.630331 4.893839 3.489311 7.432090 40 H 5.103848 7.182504 2.528729 5.642978 6.180244 41 H 4.215591 4.531989 4.952705 10.747936 4.598501 42 H 7.154851 6.270300 8.285655 14.942883 7.170464 43 H 6.736189 6.136530 7.440091 14.699241 7.017252 44 H 3.260697 3.963287 4.084139 10.962312 4.120352 45 H 2.510909 4.179300 2.755035 9.206325 3.738936 46 H 5.626185 6.940569 3.005880 9.654571 6.647228 47 H 6.630827 7.919947 3.470570 10.541490 7.735753 48 H 6.094849 6.952463 4.187736 11.337927 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231229 4.806184 4.827124 3.916586 4.667194 18 C 6.671941 4.391125 4.280199 3.673764 4.351441 19 C 10.336908 8.958745 8.936021 8.923496 9.275012 20 C 7.371755 5.364804 5.292375 4.938435 5.488191 21 C 8.350906 6.398430 6.529358 6.144771 6.774792 22 C 9.221240 7.474570 7.595023 7.342048 7.890840 23 C 9.219818 7.666270 7.631697 7.541352 7.940103 24 C 8.340981 6.828381 6.606688 6.600968 6.881493 25 C 7.374153 5.635038 5.354012 5.240923 5.571448 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665335 28 C 4.381831 4.716009 3.805715 4.764998 4.657184 29 C 4.702326 5.073127 4.347236 5.118541 5.097990 30 C 4.384550 4.384826 3.844026 4.417014 4.640885 31 C 3.694737 3.103788 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221412 6.626501 7.627088 33 H 1.080455 2.865656 3.583174 4.880842 5.917542 34 H 4.342242 2.648815 1.931197 2.502540 3.100599 35 H 4.928400 2.743331 2.164447 1.092082 2.154363 36 H 8.155217 5.767153 5.886470 4.952469 5.664049 37 H 8.594192 6.547903 6.815862 6.306812 7.048575 38 H 10.055254 8.333151 8.554508 8.271947 8.869210 39 H 8.588070 7.286028 6.949583 7.077634 7.224011 40 H 6.829302 5.151208 4.640687 4.617642 4.799014 41 H 3.990297 3.823664 2.730554 3.865593 3.818441 42 H 5.532900 6.119874 5.430001 6.168893 6.061749 43 H 5.036893 5.061327 4.689296 5.087905 5.351957 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056034 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501374 3.717409 1.398650 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793468 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158851 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767531 10.307000 6.776828 27 C 4.879857 7.248540 6.572461 10.556403 7.393287 28 C 6.129544 8.535115 7.920947 11.893994 8.770884 29 C 6.575778 8.987953 8.559431 12.933109 9.559751 30 C 5.868211 8.213342 7.964282 12.739841 9.098862 31 C 4.528699 6.855393 6.612104 11.493215 7.768669 32 H 6.751820 7.928880 7.026115 8.816097 7.098795 33 H 5.744776 7.656026 7.228760 11.259737 8.076927 34 H 2.467274 4.218271 3.204006 7.109717 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204084 6.596976 2.931631 37 H 4.821441 2.743455 2.723895 4.582592 2.157505 38 H 6.860561 5.068654 4.645480 2.670945 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401125 40 H 3.779632 4.020333 2.684835 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053448 9.635280 13.952136 10.629982 43 H 6.507178 8.765583 8.657459 13.625010 9.866910 44 H 3.397380 5.168235 5.019735 9.875369 6.133306 45 H 2.561048 3.946383 3.543878 8.121168 4.481845 46 H 2.769888 4.798004 4.201683 8.595251 5.103352 47 H 2.685932 4.466490 4.389510 9.436534 5.581857 48 H 3.436698 5.699863 5.407988 10.257087 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040438 9.082085 9.041514 7.941099 6.731926 27 C 8.716762 9.626853 9.388704 8.175452 7.089952 28 C 10.096931 11.008839 10.748986 9.515171 8.452082 29 C 10.847940 11.858876 11.725692 10.547478 9.403881 30 C 10.320635 11.430078 11.458567 10.375109 9.144416 31 C 8.965918 10.097684 10.184760 9.151955 7.891103 32 H 7.860052 8.297104 8.026005 7.273456 6.779131 33 H 9.084937 10.039336 10.093008 9.195339 8.148816 34 H 5.125482 6.013231 5.855766 4.742181 3.559125 35 H 6.797682 8.066531 8.396160 7.543705 6.170773 36 H 2.929164 4.245972 5.260098 5.269069 4.273406 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389316 2.141651 1.082833 41 H 8.281435 9.077261 8.707457 7.441550 6.456951 42 H 11.924974 12.925342 12.764092 11.565617 10.443219 43 H 11.041010 12.202593 12.315042 11.278556 10.015401 44 H 7.088263 8.241821 8.554310 7.783745 6.553594 45 H 5.413144 6.510370 6.809728 6.096591 4.911544 46 H 6.457079 7.444775 7.323645 6.168420 4.938041 47 H 6.777609 7.933581 8.086895 7.122836 5.810629 48 H 7.837589 8.941637 8.944120 7.835843 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481411 7.248886 7.254957 33 H 3.143347 3.631253 4.037480 4.053788 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336631 9.153016 10.518428 11.155113 10.503788 38 H 10.057335 10.647571 12.031149 12.851035 12.375834 39 H 8.167629 8.218688 9.506745 10.632026 10.600652 40 H 5.917640 6.159611 7.500064 8.501830 8.334717 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418166 46 H 3.319374 3.650646 4.732867 5.439521 5.223034 47 H 4.010416 4.727007 5.639301 5.963912 5.412876 48 H 2.673589 3.195732 3.931865 4.243829 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953903 4.925414 0.000000 35 H 2.823178 7.125535 4.807307 3.501508 0.000000 36 H 7.853483 8.734419 8.586577 5.257767 5.208230 37 H 9.127812 8.318641 9.264330 5.652879 6.806454 38 H 11.028337 9.047100 10.877847 7.035097 8.933792 39 H 9.452492 7.325511 9.465667 5.025018 8.083110 40 H 7.139388 6.424963 7.563194 2.775667 5.630867 41 H 3.363095 5.297706 4.176867 3.177367 4.518860 42 H 3.383894 8.033415 4.818168 6.932242 6.048317 43 H 2.131928 8.044220 4.130808 6.555810 4.557422 44 H 2.788376 5.156167 2.700325 3.637927 2.575058 45 H 4.093895 4.587228 3.794583 2.552582 3.023264 46 H 4.244822 7.389572 6.232604 2.674054 3.059627 47 H 4.434444 8.579524 6.846442 3.908770 2.518377 48 H 3.076384 7.890701 5.746282 3.772771 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317597 0.000000 38 H 4.709909 2.457952 0.000000 39 H 6.280781 4.949934 4.294679 0.000000 40 H 4.741733 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829068 10.120212 7.382091 5.480912 42 H 11.088649 12.237496 13.922597 11.609498 9.521055 43 H 9.711304 11.139979 13.116309 11.557284 9.248423 44 H 6.063992 7.097051 9.046777 8.298594 6.114204 45 H 4.854867 5.511859 7.326662 6.668323 4.602401 46 H 5.806277 6.889211 8.469996 6.394347 4.056833 47 H 5.354093 6.961476 8.863550 7.541156 5.151300 48 H 6.693231 8.111953 9.929909 8.103373 5.716804 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491637 6.394382 6.056853 4.763876 4.403370 47 H 4.895421 6.878317 5.991854 4.922464 4.823799 48 H 3.557340 5.139908 4.555424 4.423388 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936217885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000052 -0.000002 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2959 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2715 2647. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000146 -0.000000430 -0.000000449 2 9 0.000000081 0.000000106 -0.000000053 3 9 0.000000624 0.000000829 0.000000327 4 8 0.000000193 0.000000205 0.000000028 5 7 -0.000000290 0.000000381 0.000000445 6 7 -0.000000145 -0.000000031 0.000000435 7 7 -0.000000387 0.000000417 0.000000721 8 7 -0.000000095 -0.000000163 -0.000000292 9 7 -0.000000438 -0.000000459 -0.000000107 10 6 -0.000000336 0.000000188 0.000000856 11 6 -0.000000195 0.000000034 0.000000473 12 6 -0.000000115 0.000000015 0.000000163 13 6 0.000000071 0.000000133 0.000000111 14 6 0.000000182 -0.000000031 -0.000000230 15 6 0.000000330 0.000000060 -0.000000386 16 6 0.000000055 -0.000000238 -0.000000276 17 6 -0.000000183 -0.000000467 -0.000000483 18 6 -0.000000123 -0.000000450 -0.000000300 19 6 -0.000000357 -0.000000419 -0.000000117 20 6 -0.000000203 -0.000000379 -0.000000319 21 6 -0.000000362 -0.000000630 -0.000000292 22 6 -0.000000470 -0.000000609 -0.000000287 23 6 -0.000000283 -0.000000459 -0.000000158 24 6 -0.000000164 -0.000000196 -0.000000131 25 6 -0.000000036 -0.000000201 -0.000000185 26 6 0.000000267 0.000000287 0.000000107 27 6 0.000000389 0.000000479 0.000000193 28 6 0.000000435 0.000000678 0.000000314 29 6 0.000000475 0.000000626 0.000000202 30 6 0.000000364 0.000000450 0.000000141 31 6 0.000000252 0.000000316 0.000000051 32 1 -0.000000359 0.000000270 0.000000854 33 1 -0.000000097 0.000000291 0.000000599 34 1 0.000000074 0.000000077 0.000000014 35 1 0.000000107 -0.000000077 -0.000000231 36 1 -0.000000310 -0.000000693 -0.000000575 37 1 -0.000000474 -0.000000781 -0.000000351 38 1 -0.000000575 -0.000000780 -0.000000290 39 1 -0.000000034 -0.000000087 -0.000000073 40 1 0.000000062 -0.000000074 -0.000000134 41 1 0.000000368 0.000000520 0.000000240 42 1 0.000000580 0.000000769 0.000000301 43 1 0.000000342 0.000000422 0.000000122 44 1 -0.000000145 -0.000000070 0.000000168 45 1 -0.000000259 -0.000000123 0.000000112 46 1 0.000000426 0.000000144 -0.000000342 47 1 0.000000423 -0.000000029 -0.000000565 48 1 0.000000482 0.000000179 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 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 0.000000241 RMS 0.000000052 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= 2.59D-11 DEPred=-1.58D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00258 0.00321 0.00360 0.00786 Eigenvalues --- 0.00970 0.01031 0.01342 0.01474 0.01653 Eigenvalues --- 0.01820 0.01906 0.02014 0.02117 0.02127 Eigenvalues --- 0.02176 0.02188 0.02215 0.02218 0.02225 Eigenvalues --- 0.02231 0.02237 0.02248 0.02263 0.02265 Eigenvalues --- 0.02281 0.02295 0.02303 0.02317 0.02333 Eigenvalues --- 0.02457 0.02511 0.02556 0.03289 0.04353 Eigenvalues --- 0.04716 0.05064 0.05120 0.05438 0.05552 Eigenvalues --- 0.05626 0.05950 0.06617 0.06868 0.06953 Eigenvalues --- 0.07201 0.08314 0.08969 0.09552 0.12699 Eigenvalues --- 0.15401 0.15607 0.15825 0.15945 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16022 0.16028 0.16421 0.17270 0.17541 Eigenvalues --- 0.19213 0.19311 0.20829 0.22033 0.22218 Eigenvalues --- 0.22695 0.22971 0.23233 0.23534 0.23784 Eigenvalues --- 0.24093 0.24601 0.24848 0.24979 0.24998 Eigenvalues --- 0.25084 0.25410 0.25587 0.25847 0.26708 Eigenvalues --- 0.27781 0.29109 0.29536 0.30484 0.31024 Eigenvalues --- 0.32856 0.34041 0.34180 0.34567 0.34688 Eigenvalues --- 0.34725 0.34952 0.35054 0.35213 0.35467 Eigenvalues --- 0.35533 0.35563 0.35580 0.35591 0.35650 Eigenvalues --- 0.35781 0.35968 0.36091 0.36331 0.37580 Eigenvalues --- 0.39197 0.39659 0.40309 0.42301 0.42758 Eigenvalues --- 0.43404 0.43885 0.46083 0.46149 0.46617 Eigenvalues --- 0.47083 0.47272 0.47353 0.47938 0.48167 Eigenvalues --- 0.48497 0.49084 0.50210 0.51904 0.52298 Eigenvalues --- 0.52957 0.53972 0.55177 0.55934 0.59767 Eigenvalues --- 0.65405 0.67585 1.30042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.09282091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35257 0.64743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.915354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928266 6.666799 2 9 0 -2.010746 10.807670 2.820754 3 9 0 2.349028 9.406369 -0.071943 4 8 0 1.087317 8.425780 4.448302 5 7 0 1.127519 11.186786 5.096722 6 7 0 2.119152 10.907693 5.972505 7 7 0 2.735315 12.582018 4.589410 8 7 0 -0.487345 7.382546 6.488938 9 7 0 3.761458 4.252696 11.999751 10 6 0 3.055864 11.767528 5.628261 11 6 0 1.517461 12.184105 4.282644 12 6 0 -0.104811 10.428552 5.106725 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346828 8.332249 4.367483 15 6 0 -1.354408 7.107835 3.441628 16 6 0 -1.471168 7.876922 5.798360 17 6 0 -2.190557 7.235650 8.031529 18 6 0 -0.870976 7.018649 7.765212 19 6 0 2.981965 4.723777 11.286245 20 6 0 0.123615 6.437370 8.684354 21 6 0 -0.112458 6.380372 10.061758 22 6 0 0.818401 5.817841 10.916929 23 6 0 2.013410 5.306400 10.402798 24 6 0 2.264294 5.366640 9.029853 25 6 0 1.324660 5.928349 8.182146 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168866 9.310354 1.952779 28 6 0 1.266867 9.753461 0.645391 29 6 0 0.295531 10.538315 0.050610 30 6 0 -0.817124 10.888800 0.804692 31 6 0 -0.912046 10.444204 2.109787 32 1 0 4.002384 11.814583 6.147873 33 1 0 0.888613 12.583484 3.500064 34 1 0 0.945325 8.005936 5.317359 35 1 0 -2.208099 8.961254 4.132519 36 1 0 -2.740499 7.011558 8.932611 37 1 0 -1.024817 6.794662 10.475520 38 1 0 0.629647 5.779488 11.983397 39 1 0 3.192138 4.971362 8.633048 40 1 0 1.514394 5.970764 7.116909 41 1 0 1.950863 8.701025 2.384545 42 1 0 0.412449 10.864229 -0.975668 43 1 0 -1.611963 11.500792 0.395479 44 1 0 -0.927149 11.085597 4.823353 45 1 0 -0.254344 10.104959 6.136240 46 1 0 -0.464694 6.500672 3.615419 47 1 0 -2.238531 6.494268 3.627266 48 1 0 -1.365800 7.414818 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900070 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233239 4.794380 0.000000 5 N 5.468516 3.895185 5.601524 2.836409 0.000000 6 N 5.941223 5.196113 6.232349 3.089947 1.352118 7 N 7.652973 5.366707 5.653510 4.473267 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360996 9 N 9.344258 12.670439 13.201557 9.032721 10.132672 10 C 7.223328 5.871453 6.210235 4.053981 2.082861 11 C 6.630884 4.059549 5.231611 3.786486 1.345149 12 C 4.113015 3.000330 5.821064 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701021 3.808549 5.598561 2.951676 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320114 9.538664 5.000039 5.935840 18 C 2.540900 6.332726 8.802876 4.100831 5.337432 19 C 8.190255 11.558783 12.301858 8.003248 9.138908 20 C 3.985957 7.618191 9.510003 4.777723 6.036214 21 C 4.702077 8.696931 10.858520 6.093771 7.020736 22 C 6.074454 9.922224 11.660861 6.979742 7.924389 23 C 6.760552 10.195352 11.253559 6.785588 7.969830 24 C 6.291625 9.296972 9.958377 5.633313 7.115889 25 C 4.977299 7.979801 9.015316 4.498342 6.099988 26 C 5.268107 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648917 3.661569 28 C 7.587669 4.072628 1.343918 4.032010 4.678481 29 C 7.827863 3.614576 2.348014 4.942613 5.155189 30 C 6.912359 2.344316 3.604249 4.792626 4.721436 31 C 5.598885 1.358205 4.058528 3.679693 3.692293 32 H 8.002573 6.945597 6.871622 4.782274 3.124723 33 H 6.827753 3.467169 4.998611 4.269091 2.134750 34 H 4.145755 4.777144 5.742488 0.975546 3.193693 35 H 2.841844 2.273528 6.216352 3.353538 4.124200 36 H 2.455348 7.231722 10.616986 6.063104 6.863536 37 H 4.426095 8.698951 11.377734 6.591587 7.270128 38 H 6.772663 10.779997 12.705974 7.999374 8.770008 39 H 7.115431 9.742446 9.805967 5.820256 7.443101 40 H 4.917228 7.367443 8.011216 3.651159 5.606934 41 H 6.571763 4.508056 2.586576 2.254011 3.769988 42 H 8.859711 4.504208 2.586969 5.985059 6.122850 43 H 7.344879 2.553704 4.504946 5.759096 5.450234 44 H 4.190011 2.293868 6.125118 3.357583 2.075242 45 H 3.523554 3.817224 6.768095 2.732916 2.039728 46 H 4.200597 4.644567 5.473275 2.609305 5.166145 47 H 3.440329 4.394062 6.573444 3.932696 5.958969 48 H 4.593704 3.479812 4.883602 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414430 6.405329 0.000000 9 N 9.127642 11.195701 7.630029 0.000000 10 C 1.317289 1.358439 5.702908 9.877573 0.000000 11 C 2.201566 1.317425 5.651721 11.291436 2.085883 12 C 2.434166 3.601575 3.366749 10.030107 3.471991 13 C 3.305458 4.411156 2.973661 10.014694 4.294755 14 C 4.606737 5.896920 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180151 10.371373 6.778245 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024705 8.043385 2.302629 7.750567 7.337476 18 C 5.222962 7.351334 1.381473 6.858664 6.522153 19 C 8.198848 10.327651 6.489940 1.156987 9.035080 20 C 5.596435 7.832384 2.467079 5.385032 6.807964 21 C 6.496054 8.747389 3.729602 4.825977 7.662611 22 C 7.214284 9.458655 4.874462 3.504821 8.268920 23 C 7.142351 9.340837 5.087480 2.591568 8.101178 24 C 6.330223 8.485344 4.253427 3.507516 7.291692 25 C 5.505234 7.692138 2.874892 4.829069 6.604195 26 C 4.049406 4.385668 4.434309 11.357792 4.680796 27 C 4.428627 4.484347 5.199637 11.543097 4.807040 28 C 5.516954 5.070735 6.545650 12.860905 5.664448 29 C 6.207324 5.543463 7.212756 13.939284 6.343548 30 C 5.943767 5.459936 6.686795 13.796037 6.248121 31 C 4.931893 4.901226 5.360138 12.569320 5.465816 32 H 2.097562 2.150169 6.317985 9.564761 1.080791 33 H 3.230396 2.144058 6.154379 12.243363 3.145152 34 H 3.198012 4.967343 1.952884 8.165279 4.324420 35 H 5.089133 6.144593 3.317533 10.940726 6.149937 36 H 6.896253 8.937447 3.344529 7.700268 8.193644 37 H 6.861393 9.070742 4.065381 5.629680 8.054643 38 H 8.040395 10.265442 5.831513 3.484193 9.062611 39 H 6.593165 8.630282 4.893834 3.489312 7.432038 40 H 5.103789 7.182449 2.528722 5.642978 6.180184 41 H 4.215586 4.531986 4.952705 10.747934 4.598495 42 H 7.154846 6.270295 8.285655 14.942882 7.170458 43 H 6.736186 6.136524 7.440092 14.699241 7.017248 44 H 3.260698 3.963287 4.084138 10.962311 4.120352 45 H 2.510910 4.179301 2.755035 9.206324 3.738937 46 H 5.626184 6.940567 3.005882 9.654573 6.647227 47 H 6.630827 7.919946 3.470570 10.541491 7.735752 48 H 6.094849 6.952462 4.187737 11.337929 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546285 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231234 4.806188 4.827126 3.916586 4.667191 18 C 6.671945 4.391127 4.280201 3.673764 4.351440 19 C 10.336910 8.958745 8.936021 8.923497 9.275014 20 C 7.371759 5.364806 5.292376 4.938436 5.488192 21 C 8.350935 6.398451 6.529370 6.144775 6.774788 22 C 9.221267 7.474587 7.595033 7.342051 7.890837 23 C 9.219821 7.666270 7.631697 7.541353 7.940104 24 C 8.340959 6.828363 6.606677 6.600965 6.881498 25 C 7.374129 5.635018 5.353999 5.240920 5.571454 26 C 3.312533 2.514833 1.525451 2.537102 2.999976 27 C 3.715943 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657184 29 C 4.702324 5.073127 4.347236 5.118541 5.097990 30 C 4.384547 4.384827 3.844026 4.417015 4.640884 31 C 3.694734 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583175 4.880841 5.917541 34 H 4.342243 2.648814 1.931197 2.502541 3.100600 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155223 5.767158 5.886471 4.952468 5.664045 37 H 8.594242 6.547941 6.815885 6.306821 7.048570 38 H 10.055295 8.333178 8.554524 8.271953 8.869205 39 H 8.588029 7.285997 6.949563 7.077629 7.224018 40 H 6.829252 5.151169 4.640660 4.617635 4.799025 41 H 3.990296 3.823664 2.730554 3.865593 3.818442 42 H 5.532898 6.119875 5.430001 6.168893 6.061748 43 H 5.036890 5.061328 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056033 4.216841 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.307000 6.776829 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129544 8.535115 7.920948 11.893992 8.770884 29 C 6.575779 8.987953 8.559432 12.933108 9.559751 30 C 5.868211 8.213343 7.964283 12.739841 9.098862 31 C 4.528700 6.855395 6.612106 11.493215 7.768671 32 H 6.751822 7.928891 7.026123 8.816102 7.098803 33 H 5.744776 7.656030 7.228764 11.259739 8.076930 34 H 2.467274 4.218272 3.204008 7.109717 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.673000 3.401125 40 H 3.779628 4.020339 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639337 10.053448 9.635281 13.952135 10.629982 43 H 6.507179 8.765585 8.657461 13.625010 9.866911 44 H 3.397380 5.168238 5.019736 9.875368 6.133307 45 H 2.561050 3.946388 3.543881 8.121168 4.481847 46 H 2.769888 4.798002 4.201683 8.595254 5.103353 47 H 2.685931 4.466485 4.389507 9.436534 5.581855 48 H 3.436698 5.699861 5.407988 10.257089 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082095 9.041514 7.941088 6.731913 27 C 8.716773 9.626862 9.388703 8.175440 7.089940 28 C 10.096942 11.008848 10.748985 9.515159 8.452070 29 C 10.847951 11.858886 11.725692 10.547467 9.403870 30 C 10.320647 11.430088 11.458567 10.375098 9.144405 31 C 8.965930 10.097695 10.184761 9.151945 7.891092 32 H 7.860093 8.297142 8.026011 7.273427 6.779101 33 H 9.084964 10.039360 10.093010 9.195319 8.148794 34 H 5.125494 6.013241 5.855766 4.742170 3.559110 35 H 6.797686 8.066534 8.396160 7.543701 6.170768 36 H 2.929158 4.245969 5.260101 5.269076 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281445 9.077269 8.707456 7.441538 6.456937 42 H 11.924985 12.925351 12.764091 11.565606 10.443207 43 H 11.041022 12.202603 12.315042 11.278546 10.015391 44 H 7.088282 8.241837 8.554310 7.783728 6.553574 45 H 5.413167 6.510388 6.809728 6.096573 4.911523 46 H 6.457076 7.444773 7.323647 6.168427 4.938049 47 H 6.777599 7.933573 8.086895 7.122845 5.810639 48 H 7.837587 8.941636 8.944122 7.835847 6.553243 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481403 7.248879 7.254951 33 H 3.143347 3.631255 4.037482 4.053789 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089582 36 H 7.308625 8.323801 9.604948 10.027235 9.208444 37 H 8.336653 9.153037 10.518448 11.155134 10.503810 38 H 10.057351 10.647586 12.031164 12.851050 12.375851 39 H 8.167609 8.218667 9.506724 10.632006 10.600633 40 H 5.917615 6.159586 7.500041 8.501808 8.334695 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319373 3.650645 4.732864 5.439519 5.223032 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195734 3.931866 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953903 4.925415 0.000000 35 H 2.823179 7.125534 4.807304 3.501508 0.000000 36 H 7.853485 8.734431 8.586581 5.257769 5.208229 37 H 9.127835 8.318707 9.264376 5.652899 6.806464 38 H 11.028353 9.047158 10.877884 7.035112 8.933797 39 H 9.452474 7.325454 9.465630 5.024998 8.083104 40 H 7.139366 6.424900 7.563149 2.775634 5.630859 41 H 3.363095 5.297699 4.176870 3.177366 4.518860 42 H 3.383894 8.033407 4.818169 6.932242 6.048319 43 H 2.131928 8.044215 4.130805 6.555810 4.557422 44 H 2.788378 5.156168 2.700324 3.637926 2.575057 45 H 4.093896 4.587230 3.794583 2.552581 3.023263 46 H 4.244820 7.389571 6.232603 2.674055 3.059627 47 H 4.434445 8.579523 6.846441 3.908771 2.518378 48 H 3.076384 7.890699 5.746282 3.772773 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280791 4.949933 4.294680 0.000000 40 H 4.741745 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829087 10.120226 7.382069 5.480885 42 H 11.088650 12.237517 13.922612 11.609478 9.521034 43 H 9.711305 11.140002 13.116325 11.557266 9.248402 44 H 6.063995 7.097088 9.046803 8.298565 6.114167 45 H 4.854873 5.511901 7.326690 6.668291 4.602359 46 H 5.806275 6.889206 8.469991 6.394358 4.056849 47 H 5.354087 6.961460 8.863537 7.541171 5.151321 48 H 6.693228 8.111950 9.929907 8.103379 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491636 6.394379 6.056851 4.763875 4.403370 47 H 4.895421 6.878317 5.991854 4.922463 4.823799 48 H 3.557342 5.139907 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936398379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3056 2956. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000042 -0.000000470 -0.000000514 2 9 0.000000113 0.000000087 -0.000000034 3 9 0.000000580 0.000000853 0.000000364 4 8 0.000000117 0.000000226 0.000000038 5 7 -0.000000226 -0.000000088 0.000000540 6 7 -0.000000327 0.000000215 0.000000362 7 7 -0.000000140 0.000000331 0.000000865 8 7 0.000000052 -0.000000232 -0.000000126 9 7 -0.000000294 -0.000000522 0.000000026 10 6 -0.000000331 0.000000235 0.000000730 11 6 -0.000000196 0.000000257 0.000000581 12 6 -0.000000100 0.000000066 0.000000200 13 6 0.000000154 0.000000127 0.000000041 14 6 0.000000138 -0.000000088 -0.000000228 15 6 0.000000394 0.000000073 -0.000000385 16 6 -0.000000160 -0.000000113 -0.000000382 17 6 -0.000000117 -0.000000527 -0.000000481 18 6 -0.000000177 -0.000000416 -0.000000276 19 6 -0.000000715 -0.000000235 -0.000000435 20 6 -0.000000197 -0.000000388 -0.000000332 21 6 -0.000000336 -0.000000570 -0.000000311 22 6 -0.000000209 -0.000000674 -0.000000287 23 6 -0.000000234 -0.000000475 -0.000000136 24 6 -0.000000200 -0.000000265 0.000000031 25 6 -0.000000054 -0.000000291 -0.000000104 26 6 0.000000248 0.000000292 0.000000078 27 6 0.000000338 0.000000507 0.000000201 28 6 0.000000544 0.000000627 0.000000258 29 6 0.000000460 0.000000643 0.000000233 30 6 0.000000342 0.000000456 0.000000129 31 6 0.000000223 0.000000282 0.000000112 32 1 -0.000000412 0.000000267 0.000000831 33 1 -0.000000188 0.000000300 0.000000484 34 1 0.000000048 0.000000067 0.000000041 35 1 0.000000130 -0.000000081 -0.000000260 36 1 -0.000000294 -0.000000710 -0.000000562 37 1 -0.000000471 -0.000000687 -0.000000366 38 1 -0.000000547 -0.000000705 -0.000000328 39 1 -0.000000133 -0.000000119 -0.000000065 40 1 0.000000008 -0.000000121 -0.000000167 41 1 0.000000366 0.000000515 0.000000224 42 1 0.000000585 0.000000776 0.000000278 43 1 0.000000350 0.000000425 0.000000110 44 1 -0.000000160 -0.000000051 0.000000146 45 1 -0.000000240 -0.000000128 0.000000108 46 1 0.000000410 0.000000140 -0.000000344 47 1 0.000000414 -0.000000019 -0.000000559 48 1 0.000000481 0.000000207 -0.000000329 ------------------------------------------------------------------- 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 0.000000338 RMS 0.000000056 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= -5.91D-11 DEPred=-2.92D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00291 0.00339 0.00423 0.00784 Eigenvalues --- 0.00982 0.01030 0.01357 0.01387 0.01648 Eigenvalues --- 0.01820 0.01906 0.02015 0.02116 0.02127 Eigenvalues --- 0.02176 0.02188 0.02217 0.02219 0.02224 Eigenvalues --- 0.02231 0.02238 0.02247 0.02263 0.02265 Eigenvalues --- 0.02278 0.02289 0.02299 0.02304 0.02330 Eigenvalues --- 0.02450 0.02510 0.02553 0.03292 0.04303 Eigenvalues --- 0.04697 0.04984 0.05111 0.05422 0.05526 Eigenvalues --- 0.05623 0.05952 0.06592 0.06808 0.06946 Eigenvalues --- 0.07190 0.08312 0.08956 0.09508 0.12644 Eigenvalues --- 0.15273 0.15502 0.15798 0.15916 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16028 0.16382 0.17175 0.17509 Eigenvalues --- 0.19087 0.19231 0.20830 0.21968 0.22030 Eigenvalues --- 0.22536 0.22978 0.23178 0.23518 0.23744 Eigenvalues --- 0.24043 0.24599 0.24812 0.24978 0.24999 Eigenvalues --- 0.25081 0.25300 0.25435 0.25842 0.26552 Eigenvalues --- 0.27624 0.29056 0.29536 0.30422 0.31005 Eigenvalues --- 0.32835 0.33851 0.34127 0.34562 0.34659 Eigenvalues --- 0.34724 0.34943 0.35004 0.35171 0.35465 Eigenvalues --- 0.35532 0.35560 0.35568 0.35587 0.35646 Eigenvalues --- 0.35774 0.35930 0.36080 0.36280 0.37415 Eigenvalues --- 0.39202 0.39567 0.40229 0.42297 0.42749 Eigenvalues --- 0.43368 0.43712 0.45764 0.46095 0.46614 Eigenvalues --- 0.47055 0.47265 0.47362 0.47877 0.48143 Eigenvalues --- 0.48449 0.48943 0.50084 0.51910 0.52280 Eigenvalues --- 0.52962 0.53952 0.55024 0.55986 0.59715 Eigenvalues --- 0.65016 0.67440 1.29847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.06560905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27481393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 -0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11400 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23100 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87996 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00000 0.00000 -2.97661 D8 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00000 0.00000 3.11377 D10 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 -0.00001 -0.00001 -3.11146 D13 0.03728 -0.00000 0.00000 -0.00001 -0.00001 0.03727 D14 -1.57842 -0.00000 0.00000 -0.00000 -0.00000 -1.57843 D15 2.56202 -0.00000 0.00000 -0.00000 -0.00000 2.56202 D16 0.52063 -0.00000 0.00000 -0.00000 -0.00000 0.52063 D17 1.52651 -0.00000 0.00000 0.00000 0.00000 1.52652 D18 -0.61623 -0.00000 0.00000 0.00000 0.00000 -0.61622 D19 -2.65761 0.00000 0.00000 0.00000 0.00000 -2.65761 D20 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 -0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D27 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D28 0.01218 -0.00000 0.00000 0.00000 0.00000 0.01218 D29 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 -0.00000 0.00000 -0.00000 -0.00000 0.90252 D31 3.02019 -0.00000 0.00000 -0.00000 -0.00000 3.02019 D32 -1.14488 0.00000 0.00000 -0.00000 -0.00000 -1.14489 D33 3.03231 0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13320 -0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 -0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95743 -0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 -0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08537 0.00000 0.00000 0.00000 0.00000 1.08537 D41 -3.13281 -0.00000 0.00000 0.00000 0.00000 -3.13281 D42 3.12510 -0.00000 0.00000 0.00000 0.00000 3.12510 D43 -1.02828 0.00000 0.00000 0.00000 0.00000 -1.02828 D44 1.03672 -0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01570 0.00000 0.00000 0.00000 0.00000 1.01571 D46 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13767 D47 -1.07267 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0.00000 0.00000 0.00838 D84 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D87 -3.11650 0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D94 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D95 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 -0.00000 -3.13522 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12505 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.405816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928267 6.666796 2 9 0 -2.010751 10.807660 2.820750 3 9 0 2.349038 9.406389 -0.071938 4 8 0 1.087320 8.425784 4.448303 5 7 0 1.127507 11.186787 5.096728 6 7 0 2.119135 10.907701 5.972518 7 7 0 2.735298 12.582030 4.589430 8 7 0 -0.487342 7.382537 6.488932 9 7 0 3.761455 4.252689 11.999748 10 6 0 3.055845 11.767541 5.628282 11 6 0 1.517449 12.184111 4.282654 12 6 0 -0.104820 10.428549 5.106724 13 6 0 -0.056363 9.192571 4.169298 14 6 0 -1.346824 8.332241 4.367477 15 6 0 -1.354394 7.107826 3.441623 16 6 0 -1.471165 7.876914 5.798354 17 6 0 -2.190552 7.235654 8.031528 18 6 0 -0.870972 7.018647 7.765207 19 6 0 2.981963 4.723770 11.286242 20 6 0 0.123618 6.437367 8.684350 21 6 0 -0.112427 6.380431 10.061761 22 6 0 0.818430 5.817898 10.916933 23 6 0 2.013409 5.306394 10.402795 24 6 0 2.264265 5.366573 9.029841 25 6 0 1.324634 5.928285 8.182134 26 6 0 0.058726 9.653790 2.719804 27 6 0 1.168871 9.310364 1.952780 28 6 0 1.266873 9.753473 0.645394 29 6 0 0.295534 10.538323 0.050612 30 6 0 -0.817125 10.888801 0.804692 31 6 0 -0.912047 10.444201 2.109786 32 1 0 4.002360 11.814601 6.147902 33 1 0 0.888605 12.583486 3.500070 34 1 0 0.945327 8.005937 5.317358 35 1 0 -2.208098 8.961240 4.132509 36 1 0 -2.740492 7.011565 8.932612 37 1 0 -1.024762 6.794772 10.475527 38 1 0 0.629700 5.779593 11.983407 39 1 0 3.192086 4.971246 8.633031 40 1 0 1.514344 5.970654 7.116891 41 1 0 1.950870 8.701038 2.384547 42 1 0 0.412453 10.864240 -0.975665 43 1 0 -1.611966 11.500789 0.395478 44 1 0 -0.927159 11.085592 4.823349 45 1 0 -0.254356 10.104956 6.136239 46 1 0 -0.464678 6.500667 3.615418 47 1 0 -2.238515 6.494256 3.627255 48 1 0 -1.365781 7.414809 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233238 4.794382 0.000000 5 N 5.468502 3.895187 5.601524 2.836408 0.000000 6 N 5.941206 5.196115 6.232355 3.089948 1.352118 7 N 7.652958 5.366713 5.653517 4.473268 2.188389 8 N 2.551934 5.244787 7.428731 2.780664 4.360996 9 N 9.344255 12.670439 13.201559 9.032721 10.132675 10 C 7.223310 5.871457 6.210244 4.053983 2.082861 11 C 6.630871 4.059554 5.231611 3.786485 1.345149 12 C 4.113002 3.000329 5.821063 2.421938 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701030 3.808551 5.598563 2.951675 5.053428 16 C 1.736377 4.212665 7.168931 2.944443 4.266220 17 C 1.719250 6.320107 9.538665 5.000036 5.935825 18 C 2.540899 6.332722 8.802876 4.100829 5.337424 19 C 8.190252 11.558782 12.301860 8.003248 9.138910 20 C 3.985956 7.618188 9.510003 4.777721 6.036209 21 C 4.702078 8.696909 10.858503 6.093749 7.020687 22 C 6.074455 9.922206 11.660845 6.979724 7.924348 23 C 6.760549 10.195351 11.253561 6.785588 7.969830 24 C 6.291621 9.296988 9.958398 5.633335 7.115932 25 C 4.977295 7.979820 9.015337 4.498368 6.100035 26 C 5.268104 2.371569 3.619470 2.356631 3.023597 27 C 6.426087 3.620120 2.345527 2.648918 3.661569 28 C 7.587668 4.072628 1.343918 4.032011 4.678481 29 C 7.827861 3.614576 2.348014 4.942614 5.155190 30 C 6.912355 2.344317 3.604249 4.792626 4.721437 31 C 5.598880 1.358205 4.058528 3.679693 3.692295 32 H 8.002555 6.945601 6.871635 4.782277 3.124723 33 H 6.827743 3.467174 4.998605 4.269088 2.134750 34 H 4.145752 4.777143 5.742489 0.975546 3.193693 35 H 2.841844 2.273526 6.216351 3.353538 4.124201 36 H 2.455349 7.231716 10.616987 6.063101 6.863520 37 H 4.426097 8.698910 11.377701 6.591549 7.270043 38 H 6.772665 10.779968 12.705948 7.999346 8.769943 39 H 7.115426 9.742477 9.806004 5.820294 7.443177 40 H 4.917221 7.367479 8.011258 3.651216 5.607026 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859709 4.504208 2.586969 5.985060 6.122850 43 H 7.344874 2.553704 4.504946 5.759096 5.450235 44 H 4.189999 2.293866 6.125114 3.357583 2.075242 45 H 3.523538 3.817222 6.768095 2.732917 2.039727 46 H 4.200605 4.644570 5.473282 2.609305 5.166145 47 H 3.440344 4.394062 6.573446 3.932696 5.958969 48 H 4.593712 3.479815 4.883602 3.355280 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405329 0.000000 9 N 9.127645 11.195702 7.630028 0.000000 10 C 1.317288 1.358439 5.702907 9.877574 0.000000 11 C 2.201565 1.317425 5.651722 11.291438 2.085883 12 C 2.434165 3.601575 3.366751 10.030111 3.471991 13 C 3.305460 4.411159 2.973662 10.014695 4.294758 14 C 4.606737 5.896923 2.478148 10.049320 5.724894 15 C 5.736713 6.928922 3.180147 10.371366 6.778247 16 C 4.701729 6.426037 1.299698 8.886654 5.971576 17 C 6.024686 8.043368 2.302629 7.750564 7.337456 18 C 5.222950 7.351325 1.381473 6.858662 6.522141 19 C 8.198849 10.327651 6.489938 1.156987 9.035080 20 C 5.596428 7.832377 2.467079 5.385030 6.807955 21 C 6.495995 8.747330 3.729596 4.825977 7.662547 22 C 7.214233 9.458602 4.874457 3.504820 8.268863 23 C 7.142350 9.340835 5.087479 2.591568 8.101176 24 C 6.330275 8.485396 4.253431 3.507516 7.291748 25 C 5.505289 7.692192 2.874898 4.829068 6.604253 26 C 4.049410 4.385673 4.434309 11.357793 4.680802 27 C 4.428632 4.484353 5.199637 11.543099 4.807048 28 C 5.516959 5.070743 6.545651 12.860907 5.664456 29 C 6.207329 5.543471 7.212756 13.939285 6.343556 30 C 5.943771 5.459944 6.686795 13.796038 6.248128 31 C 4.931896 4.901232 5.360138 12.569320 5.465822 32 H 2.097562 2.150169 6.317984 9.564762 1.080791 33 H 3.230396 2.144058 6.154380 12.243365 3.145152 34 H 3.198014 4.967344 1.952883 8.165280 4.324422 35 H 5.089134 6.144596 3.317534 10.940726 6.149939 36 H 6.896231 8.937426 3.344529 7.700262 8.193621 37 H 6.861294 9.070641 4.065369 5.629681 8.054536 38 H 8.040316 10.265358 5.831507 3.484193 9.062522 39 H 6.593258 8.630376 4.893841 3.489311 7.432140 40 H 5.103899 7.182554 2.528734 5.642978 6.180297 41 H 4.215591 4.531991 4.952706 10.747936 4.598503 42 H 7.154851 6.270303 8.285656 14.942883 7.170467 43 H 6.736189 6.136532 7.440091 14.699242 7.017254 44 H 3.260697 3.963287 4.084142 10.962316 4.120351 45 H 2.510909 4.179300 2.755038 9.206330 3.738935 46 H 5.626185 6.940571 3.005876 9.654563 6.647230 47 H 6.630827 7.919949 3.470568 10.541485 7.735754 48 H 6.094848 6.952465 4.187733 11.337920 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975919 2.527140 1.506715 2.481796 17 C 7.231221 4.806177 4.827122 3.916587 4.667197 18 C 6.671937 4.391122 4.280198 3.673763 4.351440 19 C 10.336911 8.958748 8.936022 8.923495 9.275007 20 C 7.371754 5.364804 5.292375 4.938435 5.488189 21 C 8.350885 6.398415 6.529348 6.144768 6.774793 22 C 9.221223 7.474559 7.595015 7.342045 7.890839 23 C 9.219820 7.666272 7.631697 7.541351 7.940098 24 C 8.341004 6.828398 6.606697 6.600969 6.881485 25 C 7.374176 5.635056 5.354023 5.240925 5.571441 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715944 3.580502 2.535355 3.621631 3.665336 28 C 4.381832 4.716008 3.805715 4.764999 4.657186 29 C 4.702327 5.073126 4.347236 5.118541 5.097993 30 C 4.384551 4.384825 3.844026 4.417015 4.640887 31 C 3.694739 3.103788 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221413 6.626502 7.627089 33 H 1.080455 2.865656 3.583174 4.880842 5.917543 34 H 4.342243 2.648816 1.931197 2.502540 3.100597 35 H 4.928401 2.743331 2.164447 1.092082 2.154363 36 H 8.155207 5.767145 5.886467 4.952469 5.664053 37 H 8.594154 6.547875 6.815845 6.306806 7.048579 38 H 10.055225 8.333131 8.554495 8.271943 8.869211 39 H 8.588109 7.286055 6.949598 7.077637 7.224000 40 H 6.829345 5.151242 4.640708 4.617646 4.799002 41 H 3.990296 3.823664 2.730554 3.865593 3.818443 42 H 5.532901 6.119874 5.430001 6.168893 6.061751 43 H 5.036895 5.061327 4.689296 5.087905 5.351959 44 H 2.734082 1.090068 2.183941 2.822212 4.232531 45 H 3.301205 1.089483 2.177270 2.732128 4.177778 46 H 6.056036 4.216841 2.778462 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607392 5.701688 0.000000 20 C 3.597861 2.533539 1.473743 4.228048 0.000000 21 C 4.718291 3.028507 2.501373 3.717409 1.398649 22 C 5.973412 4.403359 3.772168 2.452422 2.418870 23 C 6.320657 5.197907 4.267122 1.434582 2.793468 24 C 5.540556 4.933101 3.762759 2.453493 2.418333 25 C 4.158853 3.753455 2.486645 3.719285 1.397793 26 C 3.869796 6.254681 5.767530 10.307000 6.776827 27 C 4.879857 7.248539 6.572460 10.556403 7.393287 28 C 6.129545 8.535114 7.920947 11.893994 8.770884 29 C 6.575778 8.987952 8.559430 12.933109 9.559751 30 C 5.868210 8.213339 7.964281 12.739841 9.098861 31 C 4.528698 6.855390 6.612102 11.493215 7.768669 32 H 6.751818 7.928869 7.026110 8.816101 7.098793 33 H 5.744775 7.656019 7.228758 11.259740 8.076926 34 H 2.467273 4.218269 3.204005 7.109717 3.804241 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490501 1.079167 2.204084 6.596973 2.931631 37 H 4.821437 2.743460 2.723894 4.582592 2.157505 38 H 6.860559 5.068656 4.645479 2.670944 3.401847 39 H 6.182574 5.870447 4.631783 2.672999 3.401124 40 H 3.779634 4.020329 2.684835 4.592614 2.146828 41 H 4.903426 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053447 9.635279 13.952136 10.629982 43 H 6.507178 8.765581 8.657458 13.625010 9.866909 44 H 3.397379 5.168229 5.019733 9.875373 6.133306 45 H 2.561046 3.946374 3.543875 8.121173 4.481845 46 H 2.769888 4.798007 4.201682 8.595244 5.103349 47 H 2.685933 4.466496 4.389511 9.436529 5.581856 48 H 3.436699 5.699867 5.407987 10.257081 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040429 9.082078 9.041514 7.941108 6.731935 27 C 8.716754 9.626846 9.388704 8.175461 7.089962 28 C 10.096923 11.008831 10.748986 9.515179 8.452091 29 C 10.847931 11.858869 11.725692 10.547486 9.403890 30 C 10.320626 11.430071 11.458567 10.375117 9.144424 31 C 8.965909 10.097677 10.184761 9.151963 7.891112 32 H 7.860024 8.297079 8.026008 7.273487 6.779162 33 H 9.084919 10.039321 10.093010 9.195360 8.148837 34 H 5.125473 6.013224 5.855766 4.742190 3.559136 35 H 6.797679 8.066529 8.396160 7.543707 6.170775 36 H 2.929168 4.245974 5.260096 5.269064 4.273401 37 H 1.084082 2.132248 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389316 2.141652 1.082833 41 H 8.281427 9.077253 8.707457 7.441559 6.456961 42 H 11.924966 12.925334 12.764092 11.565626 10.443227 43 H 11.041002 12.202586 12.315042 11.278564 10.015410 44 H 7.088250 8.241811 8.554313 7.783761 6.553611 45 H 5.413128 6.510359 6.809732 6.096610 4.911565 46 H 6.457079 7.444774 7.323638 6.168409 4.938031 47 H 6.777615 7.933585 8.086891 7.122824 5.810617 48 H 7.837588 8.941636 8.944115 7.835836 6.553232 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647912 6.481414 7.248889 7.254960 33 H 3.143347 3.631251 4.037478 4.053787 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034480 4.986284 5.041552 4.089580 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336615 9.153001 10.518413 11.155098 10.503772 38 H 10.057323 10.647559 12.031137 12.851022 12.375822 39 H 8.167644 8.218704 9.506760 10.632040 10.600666 40 H 5.917659 6.159631 7.500083 8.501847 8.334733 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319377 3.650650 4.732871 5.439525 5.223037 47 H 4.010416 4.727009 5.639303 5.963913 5.412877 48 H 2.673590 3.195732 3.931867 4.243831 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953905 4.925414 0.000000 35 H 2.823177 7.125536 4.807308 3.501508 0.000000 36 H 7.853481 8.734405 8.586569 5.257765 5.208231 37 H 9.127796 8.318592 9.264296 5.652864 6.806448 38 H 11.028325 9.047059 10.877821 7.035086 8.933788 39 H 9.452507 7.325566 9.465702 5.025034 8.083115 40 H 7.139405 6.425020 7.563233 2.775694 5.630872 41 H 3.363095 5.297709 4.176865 3.177367 4.518860 42 H 3.383894 8.033419 4.818167 6.932243 6.048317 43 H 2.131928 8.044223 4.130809 6.555810 4.557421 44 H 2.788375 5.156167 2.700325 3.637928 2.575059 45 H 4.093894 4.587227 3.794583 2.552584 3.023264 46 H 4.244824 7.389574 6.232605 2.674051 3.059627 47 H 4.434445 8.579525 6.846442 3.908769 2.518376 48 H 3.076386 7.890702 5.746283 3.772768 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317609 0.000000 38 H 4.709914 2.457953 0.000000 39 H 6.280775 4.949934 4.294679 0.000000 40 H 4.741726 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829053 10.120200 7.382108 5.480934 42 H 11.088648 12.237481 13.922585 11.609512 9.521072 43 H 9.711301 11.139964 13.116297 11.557298 9.248438 44 H 6.063985 7.097025 9.046759 8.298619 6.114234 45 H 4.854857 5.511829 7.326642 6.668351 4.602437 46 H 5.806280 6.889214 8.469997 6.394333 4.056816 47 H 5.354101 6.961489 8.863558 7.541139 5.151279 48 H 6.693235 8.111954 9.929909 8.103363 5.716794 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572658 7.183336 6.061996 1.771437 0.000000 46 H 3.491640 6.394386 6.056856 4.763877 4.403370 47 H 4.895422 6.878319 5.991855 4.922465 4.823799 48 H 3.557339 5.139910 4.555427 4.423388 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936850052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000032 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3608 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1399 613. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000234 -0.000000423 -0.000000400 2 9 0.000000068 0.000000127 -0.000000058 3 9 0.000000667 0.000000811 0.000000308 4 8 0.000000254 0.000000194 0.000000044 5 7 -0.000000197 0.000000475 0.000000324 6 7 -0.000000204 -0.000000039 0.000000637 7 7 -0.000000368 0.000000331 0.000000618 8 7 -0.000000143 -0.000000110 -0.000000474 9 7 -0.000000498 -0.000000420 -0.000000158 10 6 -0.000000292 0.000000238 0.000000794 11 6 -0.000000349 0.000000081 0.000000539 12 6 -0.000000077 0.000000023 0.000000098 13 6 -0.000000068 0.000000020 0.000000121 14 6 0.000000178 0.000000067 -0.000000262 15 6 0.000000270 0.000000069 -0.000000376 16 6 0.000000268 -0.000000337 -0.000000136 17 6 -0.000000309 -0.000000497 -0.000000487 18 6 -0.000000108 -0.000000370 -0.000000368 19 6 -0.000000205 -0.000000511 0.000000007 20 6 -0.000000237 -0.000000387 -0.000000247 21 6 -0.000000401 -0.000000640 -0.000000182 22 6 -0.000000636 -0.000000541 -0.000000270 23 6 -0.000000253 -0.000000485 -0.000000096 24 6 -0.000000100 -0.000000217 -0.000000219 25 6 0.000000002 -0.000000183 -0.000000325 26 6 0.000000273 0.000000286 0.000000108 27 6 0.000000392 0.000000461 0.000000206 28 6 0.000000352 0.000000732 0.000000317 29 6 0.000000491 0.000000610 0.000000217 30 6 0.000000374 0.000000438 0.000000170 31 6 0.000000275 0.000000312 -0.000000031 32 1 -0.000000350 0.000000251 0.000000861 33 1 -0.000000040 0.000000295 0.000000663 34 1 0.000000083 0.000000073 -0.000000013 35 1 0.000000113 -0.000000095 -0.000000218 36 1 -0.000000316 -0.000000682 -0.000000582 37 1 -0.000000444 -0.000000806 -0.000000362 38 1 -0.000000590 -0.000000788 -0.000000269 39 1 0.000000016 -0.000000082 -0.000000101 40 1 0.000000079 -0.000000057 -0.000000131 41 1 0.000000368 0.000000510 0.000000244 42 1 0.000000576 0.000000765 0.000000311 43 1 0.000000345 0.000000420 0.000000130 44 1 -0.000000152 -0.000000076 0.000000203 45 1 -0.000000261 -0.000000142 0.000000110 46 1 0.000000455 0.000000139 -0.000000328 47 1 0.000000453 -0.000000015 -0.000000569 48 1 0.000000482 0.000000173 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 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 0.000000340 RMS 0.000000082 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= 3.09D-11 DEPred=-2.41D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00258 0.00325 0.00361 0.00786 Eigenvalues --- 0.00968 0.01031 0.01337 0.01488 0.01654 Eigenvalues --- 0.01820 0.01908 0.02014 0.02117 0.02127 Eigenvalues --- 0.02176 0.02188 0.02214 0.02219 0.02226 Eigenvalues --- 0.02232 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02283 0.02295 0.02305 0.02309 0.02330 Eigenvalues --- 0.02458 0.02512 0.02553 0.03292 0.04360 Eigenvalues --- 0.04712 0.05116 0.05132 0.05441 0.05571 Eigenvalues --- 0.05629 0.05951 0.06630 0.06880 0.06954 Eigenvalues --- 0.07218 0.08316 0.08970 0.09559 0.12702 Eigenvalues --- 0.15432 0.15617 0.15825 0.15950 0.15998 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16023 0.16031 0.16432 0.17327 0.17559 Eigenvalues --- 0.19236 0.19311 0.20854 0.22035 0.22228 Eigenvalues --- 0.22729 0.22968 0.23249 0.23543 0.23800 Eigenvalues --- 0.24091 0.24605 0.24869 0.24978 0.24998 Eigenvalues --- 0.25091 0.25406 0.25710 0.25850 0.26704 Eigenvalues --- 0.27875 0.29184 0.29538 0.30490 0.31034 Eigenvalues --- 0.32868 0.34087 0.34241 0.34574 0.34698 Eigenvalues --- 0.34726 0.34955 0.35064 0.35214 0.35469 Eigenvalues --- 0.35533 0.35565 0.35586 0.35594 0.35649 Eigenvalues --- 0.35784 0.35986 0.36092 0.36371 0.37618 Eigenvalues --- 0.39233 0.39688 0.40323 0.42300 0.42752 Eigenvalues --- 0.43413 0.43941 0.46092 0.46248 0.46622 Eigenvalues --- 0.47127 0.47286 0.47386 0.47950 0.48203 Eigenvalues --- 0.48503 0.49110 0.50243 0.51936 0.52296 Eigenvalues --- 0.52965 0.53972 0.55343 0.56022 0.59781 Eigenvalues --- 0.65406 0.67758 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.72829436D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36787 0.63213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 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0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.788026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928265 6.666798 2 9 0 -2.010748 10.807666 2.820752 3 9 0 2.349032 9.406376 -0.071940 4 8 0 1.087318 8.425782 4.448302 5 7 0 1.127514 11.186786 5.096725 6 7 0 2.119145 10.907696 5.972511 7 7 0 2.735310 12.582020 4.589418 8 7 0 -0.487344 7.382543 6.488936 9 7 0 3.761458 4.252695 11.999749 10 6 0 3.055857 11.767531 5.628270 11 6 0 1.517458 12.184106 4.282647 12 6 0 -0.104815 10.428551 5.106725 13 6 0 -0.056364 9.192572 4.169299 14 6 0 -1.346827 8.332246 4.367481 15 6 0 -1.354404 7.107832 3.441626 16 6 0 -1.471167 7.876919 5.798358 17 6 0 -2.190556 7.235651 8.031529 18 6 0 -0.870975 7.018648 7.765210 19 6 0 2.981965 4.723776 11.286243 20 6 0 0.123616 6.437369 8.684352 21 6 0 -0.112447 6.380394 10.061759 22 6 0 0.818412 5.817862 10.916930 23 6 0 2.013410 5.306399 10.402797 24 6 0 2.264284 5.366616 9.029848 25 6 0 1.324651 5.928326 8.182141 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168868 9.310358 1.952780 28 6 0 1.266869 9.753466 0.645393 29 6 0 0.295533 10.538318 0.050610 30 6 0 -0.817124 10.888801 0.804692 31 6 0 -0.912046 10.444203 2.109787 32 1 0 4.002375 11.814588 6.147885 33 1 0 0.888612 12.583483 3.500066 34 1 0 0.945325 8.005937 5.317359 35 1 0 -2.208099 8.961249 4.132516 36 1 0 -2.740497 7.011559 8.932611 37 1 0 -1.024797 6.794702 10.475522 38 1 0 0.629667 5.779527 11.983401 39 1 0 3.192120 4.971320 8.633041 40 1 0 1.514376 5.970724 7.116902 41 1 0 1.950865 8.701030 2.384546 42 1 0 0.412452 10.864233 -0.975666 43 1 0 -1.611963 11.500791 0.395478 44 1 0 -0.927153 11.085595 4.823351 45 1 0 -0.254349 10.104958 6.136240 46 1 0 -0.464689 6.500671 3.615419 47 1 0 -2.238526 6.494264 3.627262 48 1 0 -1.365795 7.414815 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900068 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468511 3.895186 5.601524 2.836408 0.000000 6 N 5.941217 5.196115 6.232351 3.089947 1.352118 7 N 7.652968 5.366710 5.653511 4.473266 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360995 9 N 9.344256 12.670439 13.201555 9.032720 10.132671 10 C 7.223321 5.871455 6.210238 4.053981 2.082861 11 C 6.630880 4.059552 5.231609 3.786485 1.345149 12 C 4.113011 3.000330 5.821063 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847409 15 C 3.701024 3.808549 5.598562 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266222 17 C 1.719250 6.320113 9.538664 5.000038 5.935834 18 C 2.540900 6.332725 8.802875 4.100830 5.337428 19 C 8.190254 11.558783 12.301857 8.003247 9.138907 20 C 3.985957 7.618190 9.510002 4.777722 6.036211 21 C 4.702078 8.696923 10.858513 6.093762 7.020717 22 C 6.074455 9.922218 11.660854 6.979735 7.924372 23 C 6.760551 10.195352 11.253558 6.785587 7.969828 24 C 6.291624 9.296978 9.958383 5.633321 7.115903 25 C 4.977297 7.979808 9.015323 4.498351 6.100004 26 C 5.268107 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678481 29 C 7.827863 3.614576 2.348014 4.942613 5.155189 30 C 6.912359 2.344316 3.604249 4.792626 4.721437 31 C 5.598884 1.358205 4.058528 3.679693 3.692294 32 H 8.002567 6.945600 6.871627 4.782275 3.124723 33 H 6.827751 3.467172 4.998606 4.269089 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193693 35 H 2.841844 2.273528 6.216352 3.353538 4.124201 36 H 2.455348 7.231721 10.616987 6.063103 6.863531 37 H 4.426096 8.698937 11.377721 6.591573 7.270097 38 H 6.772664 10.779987 12.705963 7.999363 8.769983 39 H 7.115429 9.742458 9.805979 5.820269 7.443127 40 H 4.917225 7.367457 8.011230 3.651179 5.606967 41 H 6.571763 4.508056 2.586576 2.254011 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122850 43 H 7.344878 2.553704 4.504946 5.759096 5.450235 44 H 4.190008 2.293868 6.125116 3.357583 2.075242 45 H 3.523549 3.817224 6.768095 2.732917 2.039728 46 H 4.200600 4.644568 5.473277 2.609305 5.166145 47 H 3.440334 4.394062 6.573445 3.932696 5.958969 48 H 4.593707 3.479813 4.883603 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405328 0.000000 9 N 9.127641 11.195698 7.630029 0.000000 10 C 1.317288 1.358439 5.702906 9.877570 0.000000 11 C 2.201565 1.317425 5.651720 11.291434 2.085883 12 C 2.434165 3.601575 3.366749 10.030108 3.471991 13 C 3.305459 4.411157 2.973661 10.014694 4.294756 14 C 4.606737 5.896921 2.478148 10.049321 5.724893 15 C 5.736713 6.928919 3.180150 10.371370 6.778245 16 C 4.701731 6.426038 1.299698 8.886655 5.971578 17 C 6.024698 8.043379 2.302629 7.750566 7.337468 18 C 5.222957 7.351330 1.381473 6.858663 6.522148 19 C 8.198846 10.327648 6.489939 1.156987 9.035077 20 C 5.596431 7.832380 2.467079 5.385031 6.807959 21 C 6.496031 8.747366 3.729600 4.825977 7.662586 22 C 7.214263 9.458633 4.874460 3.504820 8.268897 23 C 7.142348 9.340834 5.087480 2.591568 8.101175 24 C 6.330240 8.485361 4.253428 3.507516 7.291710 25 C 5.505252 7.692156 2.874894 4.829069 6.604214 26 C 4.049408 4.385669 4.434309 11.357791 4.680799 27 C 4.428629 4.484348 5.199637 11.543096 4.807042 28 C 5.516956 5.070737 6.545650 12.860904 5.664451 29 C 6.207327 5.543465 7.212755 13.939283 6.343551 30 C 5.943769 5.459939 6.686795 13.796037 6.248124 31 C 4.931894 4.901228 5.360138 12.569319 5.465819 32 H 2.097562 2.150169 6.317983 9.564757 1.080791 33 H 3.230396 2.144058 6.154379 12.243361 3.145152 34 H 3.198012 4.967342 1.952883 8.165279 4.324420 35 H 5.089133 6.144594 3.317533 10.940725 6.149938 36 H 6.896245 8.937439 3.344529 7.700266 8.193635 37 H 6.861356 9.070705 4.065376 5.629680 8.054603 38 H 8.040364 10.265409 5.831511 3.484193 9.062576 39 H 6.593197 8.630314 4.893837 3.489311 7.432072 40 H 5.103828 7.182485 2.528726 5.642978 6.180223 41 H 4.215588 4.531986 4.952705 10.747933 4.598497 42 H 7.154848 6.270297 8.285655 14.942881 7.170461 43 H 6.736188 6.136528 7.440092 14.699241 7.017251 44 H 3.260697 3.963287 4.084140 10.962312 4.120352 45 H 2.510910 4.179301 2.755036 9.206326 3.738937 46 H 5.626184 6.940568 3.005880 9.654570 6.647228 47 H 6.630827 7.919947 3.470570 10.541488 7.735753 48 H 6.094849 6.952463 4.187736 11.337926 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231230 4.806184 4.827124 3.916586 4.667193 18 C 6.671942 4.391126 4.280199 3.673764 4.351440 19 C 10.336908 8.958746 8.936021 8.923496 9.275011 20 C 7.371756 5.364805 5.292375 4.938435 5.488191 21 C 8.350916 6.398438 6.529362 6.144772 6.774790 22 C 9.221249 7.474577 7.595026 7.342049 7.890838 23 C 9.219819 7.666270 7.631696 7.541352 7.940102 24 C 8.340973 6.828375 6.606684 6.600966 6.881494 25 C 7.374145 5.635032 5.354008 5.240922 5.571449 26 C 3.312534 2.514833 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665336 28 C 4.381829 4.716009 3.805715 4.764999 4.657185 29 C 4.702324 5.073127 4.347236 5.118541 5.097991 30 C 4.384548 4.384826 3.844026 4.417015 4.640886 31 C 3.694736 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865655 3.583174 4.880841 5.917541 34 H 4.342242 2.648815 1.931197 2.502540 3.100599 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155218 5.767154 5.886470 4.952469 5.664048 37 H 8.594210 6.547917 6.815871 6.306815 7.048573 38 H 10.055268 8.333160 8.554513 8.271949 8.869207 39 H 8.588056 7.286018 6.949575 7.077632 7.224012 40 H 6.829284 5.151195 4.640677 4.617639 4.799017 41 H 3.990294 3.823664 2.730554 3.865593 3.818443 42 H 5.532898 6.119874 5.430001 6.168893 6.061749 43 H 5.036892 5.061328 4.689296 5.087905 5.351958 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056033 4.216841 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453493 2.418334 25 C 4.158850 3.753460 2.486645 3.719285 1.397793 26 C 3.869796 6.254684 5.767532 10.306999 6.776828 27 C 4.879857 7.248540 6.572461 10.556401 7.393287 28 C 6.129545 8.535115 7.920947 11.893991 8.770883 29 C 6.575779 8.987953 8.559431 12.933107 9.559751 30 C 5.868211 8.213342 7.964282 12.739840 9.098862 31 C 4.528700 6.855394 6.612105 11.493214 7.768670 32 H 6.751820 7.928882 7.026117 8.816098 7.098798 33 H 5.744776 7.656026 7.228761 11.259737 8.076928 34 H 2.467274 4.218271 3.204007 7.109716 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743453 2.723896 4.582591 2.157505 38 H 6.860562 5.068653 4.645479 2.670944 3.401847 39 H 6.182571 5.870452 4.631783 2.672999 3.401124 40 H 3.779631 4.020336 2.684836 4.592614 2.146828 41 H 4.903425 7.154517 6.304342 9.804179 6.939060 42 H 7.639337 10.053448 9.635280 13.952134 10.629982 43 H 6.507179 8.765584 8.657460 13.625009 9.866910 44 H 3.397380 5.168236 5.019736 9.875369 6.133307 45 H 2.561048 3.946383 3.543879 8.121169 4.481846 46 H 2.769888 4.798004 4.201683 8.595250 5.103352 47 H 2.685932 4.466488 4.389509 9.436532 5.581855 48 H 3.436698 5.699863 5.407988 10.257086 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040442 9.082088 9.041513 7.941095 6.731921 27 C 8.716766 9.626855 9.388702 8.175447 7.089947 28 C 10.096934 11.008841 10.748984 9.515166 8.452077 29 C 10.847943 11.858879 11.725691 10.547473 9.403876 30 C 10.320639 11.430082 11.458567 10.375104 9.144412 31 C 8.965923 10.097688 10.184760 9.151951 7.891099 32 H 7.860066 8.297116 8.026007 7.273446 6.779121 33 H 9.084947 10.039345 10.093009 9.195332 8.148808 34 H 5.125486 6.013234 5.855765 4.742177 3.559119 35 H 6.797684 8.066532 8.396160 7.543703 6.170771 36 H 2.929162 4.245971 5.260100 5.269072 4.273409 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281437 9.077262 8.707455 7.441544 6.456945 42 H 11.924978 12.925344 12.764091 11.565613 10.443214 43 H 11.041015 12.202597 12.315042 11.278552 10.015398 44 H 7.088271 8.241827 8.554311 7.783740 6.553588 45 H 5.413152 6.510377 6.809729 6.096586 4.911538 46 H 6.457077 7.444773 7.323644 6.168421 4.938043 47 H 6.777605 7.933577 8.086893 7.122837 5.810631 48 H 7.837588 8.941636 8.944119 7.835843 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481407 7.248883 7.254955 33 H 3.143346 3.631252 4.037479 4.053787 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089582 36 H 7.308624 8.323801 9.604948 10.027235 9.208444 37 H 8.336639 9.153023 10.518435 11.155121 10.503797 38 H 10.057340 10.647575 12.031153 12.851039 12.375840 39 H 8.167622 8.218679 9.506736 10.632017 10.600645 40 H 5.917631 6.159602 7.500055 8.501821 8.334709 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903431 4.957169 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319374 3.650646 4.732866 5.439521 5.223034 47 H 4.010416 4.727008 5.639303 5.963913 5.412877 48 H 2.673591 3.195734 3.931867 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953903 4.925414 0.000000 35 H 2.823179 7.125535 4.807306 3.501508 0.000000 36 H 7.853484 8.734421 8.586578 5.257768 5.208230 37 H 9.127821 8.318663 9.264347 5.652886 6.806458 38 H 11.028343 9.047119 10.877860 7.035102 8.933794 39 H 9.452485 7.325492 9.465654 5.025011 8.083108 40 H 7.139380 6.424942 7.563179 2.775656 5.630864 41 H 3.363095 5.297703 4.176866 3.177366 4.518860 42 H 3.383894 8.033412 4.818166 6.932242 6.048319 43 H 2.131928 8.044218 4.130807 6.555810 4.557423 44 H 2.788377 5.156168 2.700325 3.637927 2.575058 45 H 4.093895 4.587229 3.794583 2.552582 3.023263 46 H 4.244821 7.389571 6.232603 2.674054 3.059627 47 H 4.434445 8.579524 6.846441 3.908770 2.518377 48 H 3.076385 7.890701 5.746282 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317591 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280785 4.949933 4.294679 0.000000 40 H 4.741738 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829074 10.120215 7.382082 5.480902 42 H 11.088650 12.237504 13.922602 11.609489 9.521047 43 H 9.711304 11.139988 13.116315 11.557277 9.248415 44 H 6.063992 7.097066 9.046787 8.298584 6.114192 45 H 4.854868 5.511875 7.326673 6.668313 4.602388 46 H 5.806276 6.889209 8.469993 6.394349 4.056837 47 H 5.354092 6.961470 8.863545 7.541160 5.151306 48 H 6.693230 8.111952 9.929908 8.103373 5.716806 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491637 6.394382 6.056853 4.763875 4.403370 47 H 4.895422 6.878318 5.991855 4.922464 4.823799 48 H 3.557342 5.139909 4.555424 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937001003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000019 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3425 2684. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000040 -0.000000442 -0.000000498 2 9 0.000000130 0.000000083 -0.000000037 3 9 0.000000597 0.000000848 0.000000355 4 8 0.000000150 0.000000200 0.000000055 5 7 -0.000000249 0.000000045 0.000000482 6 7 -0.000000233 0.000000117 0.000000508 7 7 -0.000000236 0.000000312 0.000000825 8 7 0.000000056 -0.000000282 -0.000000145 9 7 -0.000000460 -0.000000430 -0.000000129 10 6 -0.000000364 0.000000255 0.000000692 11 6 -0.000000155 0.000000297 0.000000534 12 6 -0.000000144 -0.000000011 0.000000138 13 6 0.000000101 0.000000122 0.000000044 14 6 0.000000173 -0.000000037 -0.000000218 15 6 0.000000362 0.000000077 -0.000000383 16 6 -0.000000199 -0.000000115 -0.000000437 17 6 -0.000000047 -0.000000543 -0.000000525 18 6 -0.000000185 -0.000000452 -0.000000072 19 6 -0.000000048 -0.000000636 0.000000181 20 6 -0.000000197 -0.000000378 -0.000000385 21 6 -0.000000404 -0.000000517 -0.000000483 22 6 -0.000000618 -0.000000483 -0.000000146 23 6 -0.000000370 -0.000000394 -0.000000283 24 6 -0.000000179 -0.000000233 -0.000000436 25 6 -0.000000209 -0.000000212 -0.000000121 26 6 0.000000246 0.000000286 0.000000098 27 6 0.000000367 0.000000489 0.000000202 28 6 0.000000516 0.000000641 0.000000270 29 6 0.000000482 0.000000644 0.000000208 30 6 0.000000345 0.000000455 0.000000124 31 6 0.000000183 0.000000295 0.000000123 32 1 -0.000000400 0.000000261 0.000000845 33 1 -0.000000155 0.000000297 0.000000532 34 1 0.000000070 0.000000067 0.000000025 35 1 0.000000125 -0.000000078 -0.000000258 36 1 -0.000000285 -0.000000686 -0.000000579 37 1 -0.000000430 -0.000000693 -0.000000344 38 1 -0.000000523 -0.000000719 -0.000000216 39 1 -0.000000035 -0.000000175 -0.000000061 40 1 0.000000033 -0.000000137 -0.000000138 41 1 0.000000365 0.000000519 0.000000224 42 1 0.000000581 0.000000774 0.000000282 43 1 0.000000342 0.000000421 0.000000111 44 1 -0.000000164 -0.000000042 0.000000151 45 1 -0.000000231 -0.000000133 0.000000120 46 1 0.000000428 0.000000139 -0.000000336 47 1 0.000000422 -0.000000019 -0.000000559 48 1 0.000000484 0.000000204 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 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 0.000000409 RMS 0.000000071 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= -3.59D-11 DEPred=-4.79D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00214 0.00293 0.00343 0.00489 0.00783 Eigenvalues --- 0.00991 0.01030 0.01361 0.01373 0.01648 Eigenvalues --- 0.01820 0.01908 0.02018 0.02116 0.02127 Eigenvalues --- 0.02176 0.02189 0.02218 0.02219 0.02225 Eigenvalues --- 0.02231 0.02237 0.02247 0.02264 0.02266 Eigenvalues --- 0.02278 0.02290 0.02299 0.02305 0.02331 Eigenvalues --- 0.02454 0.02511 0.02552 0.03293 0.04277 Eigenvalues --- 0.04698 0.04984 0.05111 0.05416 0.05522 Eigenvalues --- 0.05623 0.05958 0.06592 0.06782 0.06946 Eigenvalues --- 0.07188 0.08312 0.08939 0.09500 0.12625 Eigenvalues --- 0.15239 0.15468 0.15792 0.15907 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16029 0.16387 0.17142 0.17509 Eigenvalues --- 0.19040 0.19206 0.20854 0.21857 0.22029 Eigenvalues --- 0.22512 0.22993 0.23179 0.23516 0.23733 Eigenvalues --- 0.24034 0.24606 0.24805 0.24977 0.24998 Eigenvalues --- 0.25087 0.25250 0.25467 0.25841 0.26484 Eigenvalues --- 0.27614 0.29074 0.29536 0.30406 0.30988 Eigenvalues --- 0.32838 0.33803 0.34139 0.34563 0.34649 Eigenvalues --- 0.34725 0.34941 0.34993 0.35168 0.35466 Eigenvalues --- 0.35532 0.35548 0.35563 0.35585 0.35644 Eigenvalues --- 0.35774 0.35919 0.36076 0.36286 0.37316 Eigenvalues --- 0.39229 0.39549 0.40097 0.42272 0.42763 Eigenvalues --- 0.43392 0.43816 0.45691 0.46094 0.46614 Eigenvalues --- 0.47050 0.47262 0.47359 0.47855 0.48155 Eigenvalues --- 0.48446 0.48904 0.50093 0.51950 0.52272 Eigenvalues --- 0.52982 0.53953 0.55060 0.56173 0.59707 Eigenvalues --- 0.65004 0.67676 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.03217923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13568219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 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 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.227718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973881 7.928282 6.666801 2 9 0 -2.010753 10.807652 2.820747 3 9 0 2.349046 9.406397 -0.071934 4 8 0 1.087324 8.425788 4.448306 5 7 0 1.127499 11.186794 5.096727 6 7 0 2.119129 10.907712 5.972515 7 7 0 2.735281 12.582048 4.589430 8 7 0 -0.487341 7.382532 6.488931 9 7 0 3.761448 4.252665 11.999743 10 6 0 3.055833 11.767559 5.628281 11 6 0 1.517434 12.184122 4.282654 12 6 0 -0.104824 10.428550 5.106723 13 6 0 -0.056361 9.192571 4.169299 14 6 0 -1.346820 8.332236 4.367476 15 6 0 -1.354382 7.107820 3.441625 16 6 0 -1.471162 7.876914 5.798354 17 6 0 -2.190546 7.235670 8.031533 18 6 0 -0.870969 7.018651 7.765209 19 6 0 2.981957 4.723751 11.286238 20 6 0 0.123618 6.437366 8.684350 21 6 0 -0.112415 6.380451 10.061764 22 6 0 0.818440 5.817913 10.916935 23 6 0 2.013405 5.306382 10.402792 24 6 0 2.264250 5.366539 9.029836 25 6 0 1.324621 5.928257 8.182130 26 6 0 0.058728 9.653790 2.719805 27 6 0 1.168876 9.310367 1.952782 28 6 0 1.266878 9.753477 0.645396 29 6 0 0.295538 10.538323 0.050612 30 6 0 -0.817124 10.888796 0.804690 31 6 0 -0.912047 10.444197 2.109784 32 1 0 4.002349 11.814625 6.147899 33 1 0 0.888586 12.583494 3.500071 34 1 0 0.945330 8.005938 5.317359 35 1 0 -2.208095 8.961233 4.132504 36 1 0 -2.740484 7.011588 8.932620 37 1 0 -1.024739 6.794814 10.475532 38 1 0 0.629719 5.779625 11.983411 39 1 0 3.192061 4.971190 8.633022 40 1 0 1.514323 5.970609 7.116885 41 1 0 1.950877 8.701045 2.384551 42 1 0 0.412457 10.864240 -0.975664 43 1 0 -1.611967 11.500781 0.395475 44 1 0 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6.320101 9.538665 5.000034 5.935815 18 C 2.540899 6.332720 8.802877 4.100829 5.337424 19 C 8.190252 11.558786 12.301863 8.003252 9.138927 20 C 3.985956 7.618188 9.510004 4.777722 6.036215 21 C 4.702079 8.696903 10.858498 6.093742 7.020677 22 C 6.074455 9.922202 11.660841 6.979719 7.924344 23 C 6.760549 10.195354 11.253562 6.785590 7.969844 24 C 6.291620 9.296997 9.958406 5.633345 7.115962 25 C 4.977293 7.979827 9.015346 4.498379 6.100064 26 C 5.268100 2.371569 3.619470 2.356632 3.023596 27 C 6.426085 3.620120 2.345527 2.648918 3.661567 28 C 7.587667 4.072628 1.343918 4.032012 4.678479 29 C 7.827858 3.614576 2.348014 4.942614 5.155187 30 C 6.912350 2.344317 3.604249 4.792626 4.721434 31 C 5.598873 1.358205 4.058528 3.679693 3.692292 32 H 8.002544 6.945598 6.871630 4.782280 3.124723 33 H 6.827725 3.467170 4.998611 4.269094 2.134750 34 H 4.145750 4.777143 5.742489 0.975546 3.193698 35 H 2.841843 2.273525 6.216350 3.353538 4.124201 36 H 2.455350 7.231708 10.616987 6.063098 6.863507 37 H 4.426098 8.698898 11.377690 6.591536 7.270018 38 H 6.772666 10.779961 12.705940 7.999337 8.769930 39 H 7.115425 9.742490 9.806018 5.820311 7.443221 40 H 4.917218 7.367492 8.011274 3.651239 5.607072 41 H 6.571763 4.508056 2.586576 2.254013 3.769987 42 H 8.859707 4.504208 2.586969 5.985060 6.122847 43 H 7.344868 2.553704 4.504946 5.759097 5.450233 44 H 4.189981 2.293865 6.125115 3.357583 2.075242 45 H 3.523522 3.817223 6.768095 2.732917 2.039727 46 H 4.200613 4.644572 5.473287 2.609304 5.166146 47 H 3.440359 4.394062 6.573448 3.932695 5.958969 48 H 4.593721 3.479818 4.883602 3.355277 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405338 0.000000 9 N 9.127669 11.195731 7.630028 0.000000 10 C 1.317288 1.358439 5.702917 9.877604 0.000000 11 C 2.201565 1.317425 5.651729 11.291460 2.085883 12 C 2.434165 3.601575 3.366755 10.030121 3.471991 13 C 3.305459 4.411160 2.973664 10.014699 4.294758 14 C 4.606738 5.896924 2.478147 10.049319 5.724895 15 C 5.736713 6.928924 3.180142 10.371356 6.778247 16 C 4.701730 6.426037 1.299698 8.886654 5.971577 17 C 6.024679 8.043358 2.302629 7.750564 7.337448 18 C 5.222953 7.351326 1.381473 6.858662 6.522145 19 C 8.198872 10.327677 6.489939 1.156987 9.035108 20 C 5.596437 7.832386 2.467079 5.385031 6.807966 21 C 6.495986 8.747320 3.729594 4.825977 7.662539 22 C 7.214231 9.458600 4.874456 3.504821 8.268862 23 C 7.142369 9.340857 5.087479 2.591568 8.101199 24 C 6.330314 8.485437 4.253431 3.507516 7.291793 25 C 5.505326 7.692229 2.874899 4.829069 6.604293 26 C 4.049407 4.385673 4.434311 11.357797 4.680800 27 C 4.428628 4.484354 5.199639 11.543102 4.807045 28 C 5.516955 5.070742 6.545652 12.860910 5.664452 29 C 6.207324 5.543468 7.212757 13.939289 6.343551 30 C 5.943767 5.459940 6.686796 13.796042 6.248124 31 C 4.931893 4.901229 5.360139 12.569324 5.465819 32 H 2.097562 2.150169 6.317995 9.564797 1.080791 33 H 3.230396 2.144058 6.154386 12.243385 3.145153 34 H 3.198019 4.967352 1.952885 8.165282 4.324429 35 H 5.089135 6.144595 3.317535 10.940727 6.149940 36 H 6.896220 8.937412 3.344529 7.700262 8.193609 37 H 6.861268 9.070613 4.065366 5.629683 8.054508 38 H 8.040304 10.265345 5.831505 3.484193 9.062509 39 H 6.593313 8.630437 4.893843 3.489311 7.432204 40 H 5.103955 7.182610 2.528737 5.642979 6.180358 41 H 4.215588 4.531994 4.952708 10.747939 4.598502 42 H 7.154846 6.270299 8.285656 14.942887 7.170461 43 H 6.736185 6.136527 7.440092 14.699246 7.017249 44 H 3.260697 3.963285 4.084144 10.962326 4.120351 45 H 2.510909 4.179299 2.755044 9.206340 3.738936 46 H 5.626184 6.940575 3.005868 9.654550 6.647232 47 H 6.630827 7.919951 3.470562 10.541473 7.735755 48 H 6.094846 6.952466 4.187728 11.337910 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892666 3.919336 2.561358 1.535075 0.000000 16 C 5.457206 2.975916 2.527140 1.506715 2.481797 17 C 7.231210 4.806166 4.827118 3.916587 4.667202 18 C 6.671938 4.391120 4.280197 3.673763 4.351439 19 C 10.336931 8.958758 8.936026 8.923494 9.274998 20 C 7.371761 5.364806 5.292375 4.938434 5.488184 21 C 8.350875 6.398405 6.529342 6.144765 6.774791 22 C 9.221220 7.474553 7.595011 7.342043 7.890835 23 C 9.219837 7.666280 7.631700 7.541350 7.940090 24 C 8.341038 6.828417 6.606707 6.600969 6.881472 25 C 7.374208 5.635075 5.354033 5.240926 5.571428 26 C 3.312537 2.514833 1.525451 2.537103 2.999978 27 C 3.715947 3.580501 2.535355 3.621631 3.665338 28 C 4.381833 4.716008 3.805715 4.764999 4.657189 29 C 4.702326 5.073126 4.347236 5.118542 5.097995 30 C 4.384549 4.384825 3.844026 4.417015 4.640890 31 C 3.694737 3.103787 2.557414 3.121951 3.619513 32 H 3.128973 4.458040 5.221413 6.626503 7.627090 33 H 1.080455 2.865655 3.583176 4.880842 5.917545 34 H 4.342250 2.648818 1.931198 2.502539 3.100593 35 H 4.928400 2.743332 2.164447 1.092082 2.154363 36 H 8.155192 5.767133 5.886462 4.952470 5.664060 37 H 8.594127 6.547853 6.815832 6.306802 7.048580 38 H 10.055211 8.333120 8.554488 8.271940 8.869209 39 H 8.588159 7.286083 6.949614 7.077638 7.223984 40 H 6.829393 5.151273 4.640727 4.617648 4.798985 41 H 3.990300 3.823664 2.730554 3.865594 3.818444 42 H 5.532900 6.119873 5.430001 6.168893 6.061754 43 H 5.036891 5.061327 4.689296 5.087905 5.351962 44 H 2.734081 1.090068 2.183940 2.822210 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056040 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246038 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607392 5.701689 0.000000 20 C 3.597861 2.533538 1.473743 4.228049 0.000000 21 C 4.718290 3.028508 2.501373 3.717410 1.398649 22 C 5.973411 4.403360 3.772168 2.452423 2.418870 23 C 6.320657 5.197906 4.267122 1.434583 2.793468 24 C 5.540556 4.933099 3.762759 2.453494 2.418333 25 C 4.158853 3.753453 2.486644 3.719286 1.397793 26 C 3.869795 6.254678 5.767530 10.307004 6.776828 27 C 4.879858 7.248538 6.572461 10.556406 7.393288 28 C 6.129545 8.535113 7.920947 11.893997 8.770885 29 C 6.575778 8.987950 8.559430 12.933112 9.559751 30 C 5.868209 8.213336 7.964280 12.739845 9.098861 31 C 4.528697 6.855386 6.612101 11.493219 7.768669 32 H 6.751820 7.928862 7.026115 8.816134 7.098806 33 H 5.744772 7.656006 7.228756 11.259758 8.076931 34 H 2.467273 4.218267 3.204005 7.109720 3.804242 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490501 1.079167 2.204084 6.596973 2.931630 37 H 4.821435 2.743463 2.723894 4.582593 2.157504 38 H 6.860558 5.068658 4.645479 2.670945 3.401847 39 H 6.182575 5.870445 4.631783 2.672999 3.401124 40 H 3.779635 4.020325 2.684834 4.592615 2.146827 41 H 4.903427 7.154518 6.304344 9.804184 6.939063 42 H 7.639336 10.053445 9.635279 13.952139 10.629982 43 H 6.507176 8.765576 8.657457 13.625014 9.866909 44 H 3.397375 5.168216 5.019729 9.875382 6.133307 45 H 2.561045 3.946362 3.543873 8.121182 4.481848 46 H 2.769888 4.798011 4.201678 8.595231 5.103341 47 H 2.685935 4.466505 4.389511 9.436518 5.581850 48 H 3.436699 5.699871 5.407986 10.257071 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040423 9.082073 9.041516 7.941117 6.731944 27 C 8.716748 9.626841 9.388706 8.175470 7.089971 28 C 10.096917 11.008827 10.748988 9.515188 8.452100 29 C 10.847925 11.858865 11.725695 10.547494 9.403898 30 C 10.320620 11.430067 11.458570 10.375125 9.144432 31 C 8.965903 10.097673 10.184763 9.151972 7.891120 32 H 7.860017 8.297080 8.026035 7.273538 6.779207 33 H 9.084908 10.039316 10.093024 9.195389 8.148864 34 H 5.125467 6.013219 5.855768 4.742200 3.559148 35 H 6.797678 8.066528 8.396161 7.543709 6.170777 36 H 2.929171 4.245976 5.260095 5.269061 4.273398 37 H 1.084082 2.132248 3.383939 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281421 9.077249 8.707459 7.441569 6.456971 42 H 11.924960 12.925330 12.764094 11.565634 10.443235 43 H 11.040996 12.202582 12.315044 11.278572 10.015417 44 H 7.088239 8.241805 8.554320 7.783778 6.553627 45 H 5.413117 6.510353 6.809739 6.096630 4.911585 46 H 6.457075 7.444767 7.323626 6.168392 4.938015 47 H 6.777617 7.933584 8.086881 7.122807 5.810600 48 H 7.837586 8.941631 8.944106 7.835823 6.553220 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481409 7.248883 7.254954 33 H 3.143350 3.631257 4.037483 4.053789 3.611998 34 H 3.201370 3.615506 4.998452 5.879951 5.637490 35 H 2.759319 4.034479 4.986282 5.041551 4.089578 36 H 7.308618 8.323799 9.604946 10.027231 9.208437 37 H 8.336603 9.152989 10.518401 11.155086 10.503760 38 H 10.057315 10.647551 12.031128 12.851015 12.375815 39 H 8.167659 8.218719 9.506775 10.632055 10.600680 40 H 5.917676 6.159649 7.500099 8.501862 8.334747 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903430 4.957167 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319380 3.650654 4.732876 5.439531 5.223042 47 H 4.010417 4.727010 5.639305 5.963915 5.412878 48 H 2.673591 3.195732 3.931868 4.243833 3.859682 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953913 4.925421 0.000000 35 H 2.823175 7.125537 4.807305 3.501508 0.000000 36 H 7.853475 8.734394 8.586552 5.257763 5.208231 37 H 9.127783 8.318564 9.264269 5.652852 6.806446 38 H 11.028317 9.047047 10.877807 7.035078 8.933787 39 H 9.452520 7.325640 9.465746 5.025049 8.083118 40 H 7.139420 6.425085 7.563275 2.775718 5.630875 41 H 3.363095 5.297707 4.176872 3.177367 4.518859 42 H 3.383894 8.033412 4.818168 6.932243 6.048315 43 H 2.131928 8.044217 4.130806 6.555810 4.557419 44 H 2.788375 5.156167 2.700323 3.637930 2.575059 45 H 4.093894 4.587228 3.794582 2.552586 3.023267 46 H 4.244828 7.389576 6.232610 2.674046 3.059627 47 H 4.434445 8.579527 6.846443 3.908766 2.518376 48 H 3.076389 7.890700 5.746286 3.772763 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317618 0.000000 38 H 4.709918 2.457954 0.000000 39 H 6.280771 4.949934 4.294679 0.000000 40 H 4.741721 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829042 10.120191 7.382124 5.480953 42 H 11.088646 12.237469 13.922577 11.609526 9.521086 43 H 9.711296 11.139952 13.116290 11.557311 9.248451 44 H 6.063969 7.097003 9.046747 8.298645 6.114261 45 H 4.854843 5.511805 7.326630 6.668380 4.602470 46 H 5.806286 6.889214 8.469992 6.394312 4.056794 47 H 5.354112 6.961498 8.863561 7.541115 5.151253 48 H 6.693242 8.111955 9.929906 8.103347 5.716778 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572657 7.183336 6.061996 1.771438 0.000000 46 H 3.491644 6.394392 6.056861 4.763876 4.403369 47 H 4.895423 6.878321 5.991856 4.922463 4.823800 48 H 3.557338 5.139913 4.555430 4.423388 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306995 0.0724194 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935401802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000020 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2755 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2963 2786. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000327 -0.000000403 -0.000000393 2 9 0.000000038 0.000000149 -0.000000061 3 9 0.000000681 0.000000798 0.000000309 4 8 0.000000314 0.000000227 0.000000041 5 7 -0.000000216 0.000000439 0.000000435 6 7 -0.000000284 -0.000000017 0.000000546 7 7 -0.000000198 0.000000330 0.000000695 8 7 -0.000000160 -0.000000039 -0.000000519 9 7 -0.000000441 -0.000000454 -0.000000098 10 6 -0.000000249 0.000000336 0.000000747 11 6 -0.000000425 -0.000000027 0.000000523 12 6 -0.000000020 0.000000137 0.000000104 13 6 -0.000000154 -0.000000055 0.000000141 14 6 0.000000128 0.000000132 -0.000000308 15 6 0.000000234 0.000000027 -0.000000402 16 6 0.000000399 -0.000000410 -0.000000036 17 6 -0.000000325 -0.000000534 -0.000000488 18 6 -0.000000120 -0.000000321 -0.000000484 19 6 -0.000000428 -0.000000372 -0.000000216 20 6 -0.000000252 -0.000000391 -0.000000232 21 6 -0.000000357 -0.000000696 -0.000000034 22 6 -0.000000552 -0.000000592 -0.000000291 23 6 -0.000000253 -0.000000483 -0.000000096 24 6 -0.000000066 -0.000000247 -0.000000060 25 6 0.000000094 -0.000000209 -0.000000335 26 6 0.000000301 0.000000275 0.000000090 27 6 0.000000352 0.000000467 0.000000244 28 6 0.000000342 0.000000763 0.000000278 29 6 0.000000478 0.000000585 0.000000254 30 6 0.000000359 0.000000440 0.000000197 31 6 0.000000324 0.000000308 -0.000000106 32 1 -0.000000372 0.000000236 0.000000857 33 1 -0.000000054 0.000000324 0.000000645 34 1 0.000000070 0.000000066 -0.000000015 35 1 0.000000127 -0.000000119 -0.000000191 36 1 -0.000000335 -0.000000679 -0.000000576 37 1 -0.000000445 -0.000000813 -0.000000368 38 1 -0.000000597 -0.000000787 -0.000000316 39 1 -0.000000009 -0.000000055 -0.000000101 40 1 0.000000087 -0.000000052 -0.000000127 41 1 0.000000378 0.000000495 0.000000250 42 1 0.000000579 0.000000766 0.000000307 43 1 0.000000353 0.000000420 0.000000133 44 1 -0.000000145 -0.000000100 0.000000242 45 1 -0.000000267 -0.000000173 0.000000070 46 1 0.000000464 0.000000136 -0.000000320 47 1 0.000000474 0.000000002 -0.000000571 48 1 0.000000475 0.000000173 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 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 0.000000408 RMS 0.000000103 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= 7.82D-11 DEPred=-3.23D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00132 0.00263 0.00332 0.00368 0.00785 Eigenvalues --- 0.00969 0.01031 0.01335 0.01509 0.01657 Eigenvalues --- 0.01820 0.01908 0.02010 0.02118 0.02127 Eigenvalues --- 0.02176 0.02189 0.02214 0.02219 0.02226 Eigenvalues --- 0.02232 0.02237 0.02248 0.02263 0.02267 Eigenvalues --- 0.02285 0.02295 0.02305 0.02315 0.02331 Eigenvalues --- 0.02464 0.02513 0.02553 0.03294 0.04362 Eigenvalues --- 0.04711 0.05117 0.05193 0.05442 0.05589 Eigenvalues --- 0.05632 0.05956 0.06642 0.06879 0.06957 Eigenvalues --- 0.07243 0.08318 0.08960 0.09560 0.12702 Eigenvalues --- 0.15447 0.15613 0.15819 0.15948 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16023 0.16033 0.16435 0.17351 0.17573 Eigenvalues --- 0.19237 0.19320 0.20892 0.22036 0.22237 Eigenvalues --- 0.22790 0.22974 0.23241 0.23544 0.23849 Eigenvalues --- 0.24097 0.24610 0.24885 0.24979 0.24999 Eigenvalues --- 0.25095 0.25401 0.25840 0.25883 0.26690 Eigenvalues --- 0.27961 0.29245 0.29538 0.30492 0.31028 Eigenvalues --- 0.32871 0.34119 0.34287 0.34578 0.34706 Eigenvalues --- 0.34731 0.34961 0.35072 0.35218 0.35468 Eigenvalues --- 0.35533 0.35566 0.35589 0.35602 0.35653 Eigenvalues --- 0.35788 0.35979 0.36092 0.36389 0.37572 Eigenvalues --- 0.39263 0.39706 0.40461 0.42357 0.42752 Eigenvalues --- 0.43420 0.43984 0.46091 0.46272 0.46619 Eigenvalues --- 0.47108 0.47289 0.47361 0.47956 0.48283 Eigenvalues --- 0.48497 0.49094 0.50272 0.51960 0.52282 Eigenvalues --- 0.52988 0.53956 0.55452 0.56282 0.59790 Eigenvalues --- 0.65378 0.67883 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.73903750D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36797 0.63203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 -0.00000 0.00000 -0.00039 D98 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12505 -0.00000 -0.00000 0.00000 -0.00000 -3.12505 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.973558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928275 6.666800 2 9 0 -2.010750 10.807660 2.820748 3 9 0 2.349039 9.406384 -0.071937 4 8 0 1.087321 8.425785 4.448304 5 7 0 1.127508 11.186791 5.096725 6 7 0 2.119139 10.907704 5.972511 7 7 0 2.735296 12.582034 4.589421 8 7 0 -0.487343 7.382539 6.488934 9 7 0 3.761453 4.252679 11.999746 10 6 0 3.055847 11.767545 5.628272 11 6 0 1.517446 12.184114 4.282649 12 6 0 -0.104819 10.428551 5.106724 13 6 0 -0.056363 9.192572 4.169299 14 6 0 -1.346824 8.332243 4.367479 15 6 0 -1.354395 7.107827 3.441627 16 6 0 -1.471165 7.876918 5.798357 17 6 0 -2.190551 7.235661 8.031532 18 6 0 -0.870972 7.018650 7.765210 19 6 0 2.981961 4.723762 11.286241 20 6 0 0.123617 6.437368 8.684352 21 6 0 -0.112435 6.380415 10.061761 22 6 0 0.818423 5.817880 10.916932 23 6 0 2.013408 5.306390 10.402795 24 6 0 2.264270 5.366584 9.029843 25 6 0 1.324639 5.928299 8.182137 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168872 9.310362 1.952781 28 6 0 1.266874 9.753470 0.645395 29 6 0 0.295536 10.538318 0.050611 30 6 0 -0.817124 10.888797 0.804690 31 6 0 -0.912046 10.444200 2.109785 32 1 0 4.002364 11.814606 6.147888 33 1 0 0.888599 12.583489 3.500067 34 1 0 0.945327 8.005938 5.317359 35 1 0 -2.208097 8.961243 4.132511 36 1 0 -2.740491 7.011574 8.932616 37 1 0 -1.024774 6.794744 10.475527 38 1 0 0.629687 5.779562 11.983405 39 1 0 3.192096 4.971268 8.633033 40 1 0 1.514355 5.970680 7.116896 41 1 0 1.950871 8.701037 2.384549 42 1 0 0.412455 10.864234 -0.975666 43 1 0 -1.611964 11.500785 0.395475 44 1 0 -0.927159 11.085592 4.823350 45 1 0 -0.254353 10.104958 6.136239 46 1 0 -0.464679 6.500668 3.615422 47 1 0 -2.238516 6.494257 3.627261 48 1 0 -1.365784 7.414808 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233239 4.794381 0.000000 5 N 5.468500 3.895186 5.601522 2.836409 0.000000 6 N 5.941207 5.196114 6.232349 3.089948 1.352118 7 N 7.652957 5.366709 5.653512 4.473270 2.188389 8 N 2.551934 5.244789 7.428730 2.780665 4.361000 9 N 9.344256 12.670443 13.201557 9.032723 10.132684 10 C 7.223311 5.871455 6.210237 4.053983 2.082861 11 C 6.630868 4.059551 5.231611 3.786487 1.345149 12 C 4.113000 3.000331 5.821063 2.421938 1.446947 13 C 4.043254 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701031 3.808550 5.598564 2.951675 5.053428 16 C 1.736377 4.212666 7.168931 2.944443 4.266221 17 C 1.719250 6.320108 9.538665 5.000036 5.935826 18 C 2.540900 6.332724 8.802876 4.100830 5.337427 19 C 8.190254 11.558786 12.301859 8.003250 9.138919 20 C 3.985956 7.618190 9.510003 4.777722 6.036214 21 C 4.702078 8.696917 10.858507 6.093755 7.020704 22 C 6.074455 9.922213 11.660848 6.979730 7.924364 23 C 6.760550 10.195354 11.253559 6.785589 7.969838 24 C 6.291623 9.296986 9.958391 5.633331 7.115929 25 C 4.977296 7.979817 9.015331 4.498362 6.100030 26 C 5.268104 2.371569 3.619470 2.356631 3.023596 27 C 6.426086 3.620120 2.345527 2.648917 3.661568 28 C 7.587668 4.072628 1.343918 4.032010 4.678480 29 C 7.827861 3.614576 2.348014 4.942613 5.155188 30 C 6.912355 2.344316 3.604249 4.792626 4.721436 31 C 5.598880 1.358205 4.058528 3.679693 3.692294 32 H 8.002557 6.945599 6.871626 4.782277 3.124723 33 H 6.827738 3.467171 4.998609 4.269092 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193696 35 H 2.841844 2.273527 6.216352 3.353538 4.124201 36 H 2.455348 7.231716 10.616987 6.063101 6.863520 37 H 4.426097 8.698924 11.377709 6.591559 7.270068 38 H 6.772665 10.779979 12.705954 7.999354 8.769966 39 H 7.115428 9.742471 9.805993 5.820286 7.443167 40 H 4.917223 7.367471 8.011246 3.651203 5.607009 41 H 6.571763 4.508056 2.586576 2.254011 3.769986 42 H 8.859710 4.504208 2.586969 5.985059 6.122849 43 H 7.344874 2.553704 4.504946 5.759096 5.450234 44 H 4.189995 2.293868 6.125116 3.357583 2.075242 45 H 3.523537 3.817224 6.768095 2.732917 2.039728 46 H 4.200606 4.644569 5.473281 2.609305 5.166146 47 H 3.440345 4.394062 6.573447 3.932696 5.958969 48 H 4.593713 3.479815 4.883604 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405334 0.000000 9 N 9.127657 11.195717 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877590 0.000000 11 C 2.201565 1.317425 5.651725 11.291449 2.085883 12 C 2.434165 3.601575 3.366752 10.030116 3.471991 13 C 3.305459 4.411158 2.973662 10.014697 4.294757 14 C 4.606737 5.896922 2.478148 10.049320 5.724894 15 C 5.736713 6.928921 3.180146 10.371364 6.778246 16 C 4.701731 6.426037 1.299698 8.886655 5.971578 17 C 6.024690 8.043370 2.302629 7.750566 7.337460 18 C 5.222956 7.351330 1.381473 6.858663 6.522148 19 C 8.198861 10.327665 6.489939 1.156987 9.035095 20 C 5.596436 7.832385 2.467079 5.385031 6.807965 21 C 6.496017 8.747351 3.729598 4.825977 7.662571 22 C 7.214255 9.458625 4.874459 3.504821 8.268888 23 C 7.142361 9.340848 5.087480 2.591568 8.101189 24 C 6.330272 8.485395 4.253429 3.507516 7.291747 25 C 5.505284 7.692187 2.874896 4.829069 6.604249 26 C 4.049407 4.385670 4.434310 11.357794 4.680799 27 C 4.428627 4.484350 5.199637 11.543099 4.807042 28 C 5.516954 5.070738 6.545651 12.860907 5.664450 29 C 6.207325 5.543465 7.212756 13.939286 6.343550 30 C 5.943767 5.459938 6.686796 13.796040 6.248123 31 C 4.931894 4.901228 5.360139 12.569323 5.465818 32 H 2.097562 2.150169 6.317990 9.564780 1.080791 33 H 3.230396 2.144058 6.154382 12.243375 3.145152 34 H 3.198016 4.967347 1.952884 8.165281 4.324424 35 H 5.089134 6.144594 3.317534 10.940727 6.149938 36 H 6.896235 8.937428 3.344529 7.700265 8.193625 37 H 6.861324 9.070672 4.065373 5.629682 8.054569 38 H 8.040345 10.265389 5.831509 3.484193 9.062555 39 H 6.593246 8.630366 4.893839 3.489311 7.432129 40 H 5.103880 7.182536 2.528730 5.642979 6.180279 41 H 4.215586 4.531989 4.952706 10.747935 4.598498 42 H 7.154846 6.270297 8.285656 14.942884 7.170460 43 H 6.736186 6.136526 7.440092 14.699244 7.017249 44 H 3.260697 3.963287 4.084142 10.962320 4.120352 45 H 2.510910 4.179300 2.755040 9.206334 3.738936 46 H 5.626184 6.940571 3.005874 9.654560 6.647229 47 H 6.630827 7.919948 3.470565 10.541480 7.735754 48 H 6.094848 6.952464 4.187732 11.337918 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975918 2.527140 1.506715 2.481796 17 C 7.231221 4.806176 4.827121 3.916586 4.667197 18 C 6.671941 4.391124 4.280199 3.673763 4.351439 19 C 10.336922 8.958753 8.936024 8.923496 9.275005 20 C 7.371760 5.364807 5.292376 4.938435 5.488187 21 C 8.350903 6.398426 6.529355 6.144770 6.774789 22 C 9.221241 7.474569 7.595021 7.342047 7.890836 23 C 9.219829 7.666276 7.631699 7.541351 7.940096 24 C 8.341001 6.828393 6.606693 6.600967 6.881484 25 C 7.374171 5.635050 5.354018 5.240923 5.571440 26 C 3.312535 2.514833 1.525451 2.537103 2.999977 27 C 3.715944 3.580501 2.535355 3.621631 3.665337 28 C 4.381830 4.716008 3.805715 4.764999 4.657187 29 C 4.702325 5.073127 4.347236 5.118542 5.097993 30 C 4.384548 4.384826 3.844026 4.417015 4.640887 31 C 3.694736 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221412 6.626502 7.627089 33 H 1.080455 2.865655 3.583175 4.880842 5.917543 34 H 4.342246 2.648817 1.931197 2.502540 3.100596 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155207 5.767144 5.886466 4.952469 5.664053 37 H 8.594180 6.547894 6.815857 6.306811 7.048576 38 H 10.055249 8.333147 8.554504 8.271946 8.869207 39 H 8.588099 7.286045 6.949591 7.077634 7.223999 40 H 6.829329 5.151227 4.640697 4.617642 4.799003 41 H 3.990297 3.823663 2.730554 3.865593 3.818444 42 H 5.532898 6.119874 5.430001 6.168893 6.061751 43 H 5.036891 5.061328 4.689296 5.087905 5.351959 44 H 2.734082 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501373 3.717409 1.398649 22 C 5.973413 4.403358 3.772169 2.452423 2.418871 23 C 6.320657 5.197908 4.267122 1.434583 2.793468 24 C 5.540555 4.933103 3.762760 2.453494 2.418333 25 C 4.158851 3.753457 2.486645 3.719286 1.397793 26 C 3.869796 6.254681 5.767531 10.307002 6.776828 27 C 4.879857 7.248539 6.572460 10.556403 7.393287 28 C 6.129545 8.535114 7.920947 11.893994 8.770884 29 C 6.575779 8.987952 8.559431 12.933110 9.559751 30 C 5.868210 8.213340 7.964282 12.739843 9.098862 31 C 4.528699 6.855391 6.612104 11.493217 7.768670 32 H 6.751820 7.928875 7.026118 8.816119 7.098804 33 H 5.744774 7.656017 7.228760 11.259750 8.076931 34 H 2.467274 4.218269 3.204006 7.109719 3.804242 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204084 6.596976 2.931632 37 H 4.821440 2.743457 2.723895 4.582592 2.157505 38 H 6.860561 5.068655 4.645479 2.670945 3.401847 39 H 6.182572 5.870449 4.631783 2.672999 3.401125 40 H 3.779632 4.020332 2.684835 4.592615 2.146828 41 H 4.903425 7.154517 6.304342 9.804181 6.939061 42 H 7.639337 10.053447 9.635280 13.952136 10.629982 43 H 6.507178 8.765581 8.657459 13.625013 9.866910 44 H 3.397377 5.168226 5.019733 9.875376 6.133307 45 H 2.561047 3.946374 3.543877 8.121177 4.481848 46 H 2.769888 4.798007 4.201681 8.595241 5.103346 47 H 2.685933 4.466495 4.389509 9.436524 5.581852 48 H 3.436699 5.699866 5.407987 10.257080 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040435 9.082083 9.041515 7.941104 6.731930 27 C 8.716759 9.626850 9.388703 8.175455 7.089956 28 C 10.096928 11.008836 10.748985 9.515174 8.452085 29 C 10.847937 11.858874 11.725693 10.547481 9.403885 30 C 10.320633 11.430077 11.458569 10.375113 9.144420 31 C 8.965916 10.097683 10.184762 9.151960 7.891108 32 H 7.860051 8.297107 8.026024 7.273487 6.779158 33 H 9.084934 10.039337 10.093018 9.195357 8.148832 34 H 5.125479 6.013229 5.855767 4.742186 3.559131 35 H 6.797682 8.066531 8.396160 7.543706 6.170773 36 H 2.929166 4.245973 5.260098 5.269068 4.273405 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141651 1.082833 41 H 8.281431 9.077257 8.707456 7.441553 6.456954 42 H 11.924971 12.925339 12.764092 11.565620 10.443222 43 H 11.041008 12.202592 12.315044 11.278560 10.015405 44 H 7.088259 8.241820 8.554316 7.783756 6.553604 45 H 5.413140 6.510370 6.809735 6.096605 4.911557 46 H 6.457075 7.444770 7.323635 6.168408 4.938030 47 H 6.777608 7.933578 8.086886 7.122823 5.810617 48 H 7.837586 8.941633 8.944113 7.835834 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647905 6.481406 7.248881 7.254953 33 H 3.143348 3.631254 4.037481 4.053788 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308621 8.323800 9.604947 10.027233 9.208441 37 H 8.336626 9.153011 10.518422 11.155108 10.503784 38 H 10.057331 10.647566 12.031144 12.851031 12.375831 39 H 8.167636 8.218694 9.506751 10.632031 10.600658 40 H 5.917648 6.159619 7.500071 8.501837 8.334723 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489796 5.708507 6.125769 5.418167 46 H 3.319376 3.650650 4.732870 5.439525 5.223037 47 H 4.010417 4.727010 5.639304 5.963915 5.412878 48 H 2.673591 3.195734 3.931868 4.243832 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953908 4.925418 0.000000 35 H 2.823178 7.125536 4.807305 3.501508 0.000000 36 H 7.853481 8.734410 8.586566 5.257766 5.208230 37 H 9.127808 8.318629 9.264318 5.652874 6.806454 38 H 11.028334 9.047097 10.877843 7.035093 8.933792 39 H 9.452499 7.325555 9.465693 5.025026 8.083111 40 H 7.139395 6.425001 7.563218 2.775680 5.630868 41 H 3.363095 5.297703 4.176869 3.177366 4.518860 42 H 3.383894 8.033410 4.818168 6.932242 6.048318 43 H 2.131928 8.044217 4.130806 6.555810 4.557422 44 H 2.788377 5.156167 2.700324 3.637928 2.575058 45 H 4.093895 4.587229 3.794582 2.552583 3.023265 46 H 4.244824 7.389573 6.232606 2.674050 3.059627 47 H 4.434445 8.579525 6.846442 3.908768 2.518377 48 H 3.076387 7.890701 5.746284 3.772768 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317601 0.000000 38 H 4.709911 2.457952 0.000000 39 H 6.280780 4.949934 4.294680 0.000000 40 H 4.741732 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829061 10.120206 7.382098 5.480921 42 H 11.088648 12.237491 13.922593 11.609503 9.521061 43 H 9.711301 11.139976 13.116307 11.557290 9.248429 44 H 6.063981 7.097042 9.046773 8.298609 6.114219 45 H 4.854857 5.511849 7.326658 6.668341 4.602421 46 H 5.806281 6.889211 8.469992 6.394333 4.056819 47 H 5.354100 6.961480 8.863549 7.541140 5.151283 48 H 6.693235 8.111953 9.929906 8.103362 5.716794 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491640 6.394385 6.056855 4.763875 4.403370 47 H 4.895423 6.878320 5.991856 4.922463 4.823799 48 H 3.557342 5.139911 4.555426 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935444253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000145 -0.000000430 -0.000000490 2 9 0.000000126 0.000000096 -0.000000029 3 9 0.000000614 0.000000833 0.000000342 4 8 0.000000160 0.000000189 0.000000082 5 7 -0.000000243 0.000000200 0.000000402 6 7 -0.000000253 0.000000081 0.000000541 7 7 -0.000000279 0.000000319 0.000000743 8 7 -0.000000071 -0.000000196 -0.000000213 9 7 -0.000000386 -0.000000470 -0.000000062 10 6 -0.000000305 0.000000234 0.000000730 11 6 -0.000000229 0.000000208 0.000000571 12 6 -0.000000131 -0.000000019 0.000000136 13 6 0.000000063 0.000000131 0.000000050 14 6 0.000000181 0.000000011 -0.000000234 15 6 0.000000356 0.000000066 -0.000000387 16 6 0.000000046 -0.000000236 -0.000000279 17 6 -0.000000115 -0.000000550 -0.000000493 18 6 -0.000000133 -0.000000402 -0.000000294 19 6 -0.000000444 -0.000000401 -0.000000185 20 6 -0.000000202 -0.000000390 -0.000000345 21 6 -0.000000348 -0.000000639 -0.000000317 22 6 -0.000000413 -0.000000632 -0.000000265 23 6 -0.000000302 -0.000000431 -0.000000188 24 6 -0.000000173 -0.000000210 -0.000000120 25 6 -0.000000073 -0.000000210 -0.000000132 26 6 0.000000250 0.000000288 0.000000095 27 6 0.000000367 0.000000481 0.000000207 28 6 0.000000460 0.000000665 0.000000281 29 6 0.000000493 0.000000633 0.000000214 30 6 0.000000353 0.000000447 0.000000151 31 6 0.000000220 0.000000294 0.000000080 32 1 -0.000000383 0.000000257 0.000000846 33 1 -0.000000113 0.000000292 0.000000577 34 1 0.000000074 0.000000070 0.000000007 35 1 0.000000113 -0.000000074 -0.000000256 36 1 -0.000000308 -0.000000689 -0.000000557 37 1 -0.000000475 -0.000000734 -0.000000355 38 1 -0.000000559 -0.000000757 -0.000000300 39 1 -0.000000065 -0.000000091 -0.000000060 40 1 0.000000048 -0.000000080 -0.000000137 41 1 0.000000359 0.000000519 0.000000220 42 1 0.000000577 0.000000770 0.000000288 43 1 0.000000345 0.000000421 0.000000115 44 1 -0.000000153 -0.000000049 0.000000159 45 1 -0.000000230 -0.000000141 0.000000103 46 1 0.000000422 0.000000149 -0.000000335 47 1 0.000000419 -0.000000024 -0.000000558 48 1 0.000000482 0.000000198 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 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= -5.73D-11 DEPred=-5.97D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00214 0.00267 0.00328 0.00372 0.00785 Eigenvalues --- 0.00974 0.01034 0.01343 0.01444 0.01649 Eigenvalues --- 0.01820 0.01908 0.02016 0.02118 0.02127 Eigenvalues --- 0.02176 0.02189 0.02217 0.02219 0.02225 Eigenvalues --- 0.02231 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02283 0.02291 0.02303 0.02305 0.02332 Eigenvalues --- 0.02458 0.02515 0.02555 0.03299 0.04299 Eigenvalues --- 0.04702 0.05024 0.05112 0.05418 0.05539 Eigenvalues --- 0.05626 0.05957 0.06598 0.06801 0.06950 Eigenvalues --- 0.07174 0.08311 0.08957 0.09525 0.12659 Eigenvalues --- 0.15340 0.15545 0.15821 0.15924 0.15991 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16021 0.16031 0.16429 0.17223 0.17519 Eigenvalues --- 0.19110 0.19252 0.20860 0.22029 0.22092 Eigenvalues --- 0.22574 0.22994 0.23182 0.23526 0.23749 Eigenvalues --- 0.24060 0.24618 0.24832 0.24980 0.24998 Eigenvalues --- 0.25098 0.25324 0.25600 0.25847 0.26565 Eigenvalues --- 0.27680 0.29120 0.29538 0.30431 0.30984 Eigenvalues --- 0.32854 0.33944 0.34199 0.34571 0.34656 Eigenvalues --- 0.34726 0.34943 0.35021 0.35176 0.35466 Eigenvalues --- 0.35532 0.35553 0.35564 0.35586 0.35648 Eigenvalues --- 0.35787 0.35928 0.36076 0.36319 0.37377 Eigenvalues --- 0.39291 0.39597 0.40231 0.42292 0.42764 Eigenvalues --- 0.43415 0.43994 0.45770 0.46095 0.46618 Eigenvalues --- 0.47045 0.47257 0.47362 0.47880 0.48213 Eigenvalues --- 0.48448 0.48916 0.50100 0.51969 0.52293 Eigenvalues --- 0.53019 0.53955 0.55359 0.56861 0.59763 Eigenvalues --- 0.65269 0.68199 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.59560003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13865496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11400 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00000 -0.00000 1.23100 D6 -0.87996 -0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97661 0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00001 -0.00001 3.11376 D10 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 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0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.526656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928270 6.666801 2 9 0 -2.010745 10.807671 2.820752 3 9 0 2.349029 9.406365 -0.071941 4 8 0 1.087316 8.425780 4.448302 5 7 0 1.127519 11.186786 5.096722 6 7 0 2.119153 10.907693 5.972503 7 7 0 2.735316 12.582015 4.589406 8 7 0 -0.487346 7.382547 6.488939 9 7 0 3.761460 4.252697 11.999749 10 6 0 3.055866 11.767525 5.628257 11 6 0 1.517461 12.184104 4.282642 12 6 0 -0.104811 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169301 14 6 0 -1.346830 8.332251 4.367484 15 6 0 -1.354411 7.107836 3.441630 16 6 0 -1.471169 7.876924 5.798361 17 6 0 -2.190558 7.235653 8.031531 18 6 0 -0.870977 7.018650 7.765213 19 6 0 2.981966 4.723777 11.286244 20 6 0 0.123614 6.437370 8.684354 21 6 0 -0.112464 6.380360 10.061757 22 6 0 0.818396 5.817829 10.916928 23 6 0 2.013410 5.306400 10.402798 24 6 0 2.264299 5.366651 9.029853 25 6 0 1.324665 5.928361 8.182147 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168866 9.310353 1.952780 28 6 0 1.266868 9.753459 0.645392 29 6 0 0.295533 10.538313 0.050610 30 6 0 -0.817123 10.888800 0.804691 31 6 0 -0.912045 10.444204 2.109787 32 1 0 4.002387 11.814580 6.147867 33 1 0 0.888613 12.583484 3.500064 34 1 0 0.945324 8.005936 5.317359 35 1 0 -2.208100 8.961256 4.132521 36 1 0 -2.740500 7.011563 8.932613 37 1 0 -1.024827 6.794640 10.475520 38 1 0 0.629639 5.779468 11.983395 39 1 0 3.192147 4.971382 8.633049 40 1 0 1.514402 5.970784 7.116912 41 1 0 1.950863 8.701024 2.384547 42 1 0 0.412452 10.864226 -0.975668 43 1 0 -1.611961 11.500792 0.395478 44 1 0 -0.927149 11.085597 4.823354 45 1 0 -0.254344 10.104960 6.136241 46 1 0 -0.464696 6.500673 3.615420 47 1 0 -2.238533 6.494269 3.627270 48 1 0 -1.365805 7.414817 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900071 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233239 4.794379 0.000000 5 N 5.468515 3.895186 5.601524 2.836410 0.000000 6 N 5.941223 5.196114 6.232346 3.089946 1.352118 7 N 7.652972 5.366706 5.653505 4.473265 2.188389 8 N 2.551934 5.244790 7.428729 2.780665 4.360997 9 N 9.344259 12.670439 13.201552 9.032719 10.132671 10 C 7.223328 5.871453 6.210230 4.053979 2.082861 11 C 6.630883 4.059548 5.231609 3.786485 1.345149 12 C 4.113014 3.000332 5.821064 2.421939 1.446947 13 C 4.043259 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875508 2.437282 3.847409 15 C 3.701022 3.808549 5.598562 2.951677 5.053429 16 C 1.736377 4.212669 7.168930 2.944444 4.266224 17 C 1.719250 6.320115 9.538664 5.000039 5.935839 18 C 2.540901 6.332728 8.802875 4.100832 5.337432 19 C 8.190256 11.558784 12.301854 8.003247 9.138907 20 C 3.985957 7.618192 9.510001 4.777722 6.036214 21 C 4.702077 8.696937 10.858522 6.093774 7.020744 22 C 6.074455 9.922229 11.660861 6.979745 7.924396 23 C 6.760553 10.195353 11.253555 6.785587 7.969829 24 C 6.291626 9.296969 9.958370 5.633308 7.115880 25 C 4.977300 7.979799 9.015310 4.498336 6.099979 26 C 5.268108 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648915 3.661568 28 C 7.587670 4.072628 1.343918 4.032009 4.678481 29 C 7.827864 3.614576 2.348014 4.942613 5.155189 30 C 6.912360 2.344316 3.604249 4.792625 4.721436 31 C 5.598886 1.358205 4.058528 3.679693 3.692294 32 H 8.002574 6.945597 6.871616 4.782271 3.124724 33 H 6.827752 3.467168 4.998612 4.269091 2.134750 34 H 4.145756 4.777145 5.742486 0.975546 3.193694 35 H 2.841844 2.273529 6.216353 3.353539 4.124199 36 H 2.455347 7.231723 10.616986 6.063104 6.863535 37 H 4.426095 8.698961 11.377739 6.591594 7.270144 38 H 6.772663 10.780004 12.705976 7.999378 8.770019 39 H 7.115432 9.742441 9.805956 5.820247 7.443087 40 H 4.917230 7.367437 8.011206 3.651148 5.606917 41 H 6.571763 4.508057 2.586576 2.254009 3.769987 42 H 8.859712 4.504208 2.586969 5.985058 6.122850 43 H 7.344880 2.553703 4.504947 5.759096 5.450234 44 H 4.190009 2.293870 6.125119 3.357583 2.075242 45 H 3.523553 3.817226 6.768095 2.732916 2.039728 46 H 4.200598 4.644566 5.473274 2.609305 5.166145 47 H 3.440329 4.394064 6.573446 3.932697 5.958969 48 H 4.593704 3.479812 4.883605 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405330 0.000000 9 N 9.127641 11.195700 7.630029 0.000000 10 C 1.317289 1.358439 5.702909 9.877572 0.000000 11 C 2.201566 1.317425 5.651721 11.291435 2.085883 12 C 2.434166 3.601575 3.366749 10.030106 3.471991 13 C 3.305458 4.411155 2.973661 10.014693 4.294754 14 C 4.606737 5.896919 2.478149 10.049321 5.724892 15 C 5.736714 6.928917 3.180151 10.371372 6.778244 16 C 4.701734 6.426039 1.299698 8.886655 5.971580 17 C 6.024706 8.043385 2.302628 7.750568 7.337476 18 C 5.222963 7.351335 1.381473 6.858664 6.522154 19 C 8.198847 10.327651 6.489940 1.156987 9.035080 20 C 5.596436 7.832385 2.467079 5.385032 6.807966 21 C 6.496064 8.747399 3.729604 4.825977 7.662623 22 C 7.214292 9.458664 4.874463 3.504821 8.268930 23 C 7.142350 9.340837 5.087480 2.591568 8.101179 24 C 6.330213 8.485334 4.253425 3.507516 7.291682 25 C 5.505223 7.692128 2.874890 4.829069 6.604185 26 C 4.049405 4.385665 4.434309 11.357790 4.680794 27 C 4.428624 4.484343 5.199636 11.543094 4.807036 28 C 5.516951 5.070730 6.545650 12.860902 5.664443 29 C 6.207323 5.543458 7.212756 13.939281 6.343544 30 C 5.943766 5.459932 6.686795 13.796036 6.248119 31 C 4.931892 4.901223 5.360139 12.569319 5.465815 32 H 2.097562 2.150169 6.317986 9.564761 1.080792 33 H 3.230397 2.144058 6.154379 12.243362 3.145152 34 H 3.198012 4.967342 1.952884 8.165278 4.324419 35 H 5.089133 6.144591 3.317533 10.940725 6.149936 36 H 6.896253 8.937446 3.344529 7.700270 8.193645 37 H 6.861412 9.070761 4.065384 5.629680 8.054663 38 H 8.040408 10.265457 5.831515 3.484194 9.062626 39 H 6.593148 8.630265 4.893832 3.489312 7.432019 40 H 5.103770 7.182429 2.528719 5.642978 6.180163 41 H 4.215583 4.531981 4.952704 10.747930 4.598491 42 H 7.154844 6.270290 8.285655 14.942879 7.170454 43 H 6.736185 6.136521 7.440092 14.699240 7.017245 44 H 3.260698 3.963288 4.084138 10.962310 4.120353 45 H 2.510912 4.179302 2.755035 9.206324 3.738939 46 H 5.626183 6.940565 3.005882 9.654573 6.647225 47 H 6.630826 7.919945 3.470568 10.541488 7.735751 48 H 6.094850 6.952462 4.187737 11.337928 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892661 3.919337 2.561359 1.535075 0.000000 16 C 5.457208 2.975921 2.527141 1.506716 2.481796 17 C 7.231234 4.806187 4.827125 3.916586 4.667191 18 C 6.671945 4.391128 4.280201 3.673764 4.351440 19 C 10.336909 8.958744 8.936020 8.923496 9.275013 20 C 7.371759 5.364806 5.292376 4.938435 5.488191 21 C 8.350944 6.398457 6.529374 6.144777 6.774787 22 C 9.221274 7.474593 7.595036 7.342052 7.890835 23 C 9.219820 7.666269 7.631696 7.541352 7.940104 24 C 8.340950 6.828357 6.606672 6.600963 6.881498 25 C 7.374119 5.635011 5.353994 5.240918 5.571455 26 C 3.312532 2.514834 1.525451 2.537102 2.999977 27 C 3.715941 3.580502 2.535355 3.621630 3.665336 28 C 4.381828 4.716009 3.805715 4.764999 4.657185 29 C 4.702322 5.073128 4.347236 5.118542 5.097991 30 C 4.384545 4.384827 3.844026 4.417015 4.640885 31 C 3.694733 3.103790 2.557415 3.121952 3.619510 32 H 3.128973 4.458040 5.221409 6.626500 7.627086 33 H 1.080455 2.865655 3.583174 4.880840 5.917541 34 H 4.342242 2.648815 1.931197 2.502541 3.100601 35 H 4.928396 2.743330 2.164446 1.092082 2.154364 36 H 8.155222 5.767156 5.886470 4.952468 5.664045 37 H 8.594259 6.547954 6.815893 6.306824 7.048569 38 H 10.055307 8.333186 8.554528 8.271954 8.869203 39 H 8.588013 7.285987 6.949555 7.077626 7.224019 40 H 6.829235 5.151155 4.640651 4.617632 4.799028 41 H 3.990294 3.823663 2.730554 3.865593 3.818443 42 H 5.532896 6.119876 5.430001 6.168893 6.061749 43 H 5.036888 5.061329 4.689296 5.087905 5.351957 44 H 2.734082 1.090068 2.183941 2.822209 4.232529 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056031 4.216840 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246040 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762760 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254684 5.767533 10.306998 6.776828 27 C 4.879857 7.248539 6.572461 10.556399 7.393286 28 C 6.129544 8.535114 7.920947 11.893989 8.770883 29 C 6.575779 8.987954 8.559432 12.933105 9.559751 30 C 5.868212 8.213344 7.964284 12.739840 9.098862 31 C 4.528700 6.855395 6.612106 11.493214 7.768671 32 H 6.751822 7.928892 7.026125 8.816102 7.098805 33 H 5.744776 7.656029 7.228764 11.259738 8.076930 34 H 2.467275 4.218272 3.204008 7.109716 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490499 1.079167 2.204085 6.596981 2.931634 37 H 4.821449 2.743447 2.723897 4.582590 2.157506 38 H 6.860565 5.068650 4.645479 2.670945 3.401848 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154516 6.304342 9.804176 6.939059 42 H 7.639337 10.053449 9.635281 13.952132 10.629982 43 H 6.507180 8.765585 8.657462 13.625009 9.866911 44 H 3.397379 5.168236 5.019736 9.875367 6.133306 45 H 2.561049 3.946387 3.543881 8.121167 4.481847 46 H 2.769889 4.798003 4.201683 8.595253 5.103353 47 H 2.685930 4.466483 4.389505 9.436532 5.581853 48 H 3.436698 5.699860 5.407988 10.257089 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082098 9.041512 7.941083 6.731908 27 C 8.716775 9.626863 9.388700 8.175434 7.089933 28 C 10.096944 11.008849 10.748982 9.515153 8.452064 29 C 10.847954 11.858888 11.725690 10.547461 9.403864 30 C 10.320651 11.430091 11.458566 10.375094 9.144400 31 C 8.965935 10.097698 10.184761 9.151941 7.891088 32 H 7.860106 8.297154 8.026012 7.273416 6.779090 33 H 9.084972 10.039367 10.093010 9.195311 8.148786 34 H 5.125497 6.013243 5.855765 4.742165 3.559105 35 H 6.797688 8.066535 8.396160 7.543699 6.170766 36 H 2.929157 4.245969 5.260104 5.269080 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400874 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281446 9.077269 8.707452 7.441531 6.456930 42 H 11.924988 12.925353 12.764089 11.565601 10.443202 43 H 11.041026 12.202607 12.315042 11.278542 10.015387 44 H 7.088288 8.241841 8.554309 7.783721 6.553567 45 H 5.413174 6.510394 6.809728 6.096566 4.911515 46 H 6.457074 7.444771 7.323646 6.168428 4.938051 47 H 6.777593 7.933568 8.086893 7.122845 5.810640 48 H 7.837586 8.941635 8.944121 7.835848 6.553244 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647897 6.481397 7.248874 7.254948 33 H 3.143347 3.631255 4.037482 4.053788 3.611997 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308624 8.323800 9.604947 10.027235 9.208445 37 H 8.336661 9.153043 10.518454 11.155141 10.503818 38 H 10.057355 10.647589 12.031167 12.851054 12.375856 39 H 8.167601 8.218657 9.506714 10.631997 10.600625 40 H 5.917606 6.159576 7.500031 8.501799 8.334687 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319372 3.650644 4.732863 5.439518 5.223031 47 H 4.010417 4.727009 5.639304 5.963915 5.412879 48 H 2.673593 3.195737 3.931869 4.243831 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953902 4.925416 0.000000 35 H 2.823180 7.125533 4.807303 3.501509 0.000000 36 H 7.853485 8.734432 8.586580 5.257769 5.208228 37 H 9.127843 8.318729 9.264391 5.652906 6.806467 38 H 11.028358 9.047176 10.877895 7.035115 8.933799 39 H 9.452467 7.325433 9.465617 5.024991 8.083101 40 H 7.139358 6.424879 7.563134 2.775623 5.630856 41 H 3.363095 5.297694 4.176870 3.177364 4.518861 42 H 3.383894 8.033402 4.818168 6.932241 6.048320 43 H 2.131928 8.044212 4.130804 6.555810 4.557424 44 H 2.788379 5.156169 2.700324 3.637926 2.575055 45 H 4.093896 4.587231 3.794583 2.552581 3.023263 46 H 4.244819 7.389568 6.232602 2.674055 3.059627 47 H 4.434446 8.579522 6.846441 3.908770 2.518379 48 H 3.076385 7.890699 5.746284 3.772775 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280795 4.949933 4.294680 0.000000 40 H 4.741750 4.290300 4.949957 2.472307 0.000000 41 H 8.230452 8.829092 10.120228 7.382059 5.480874 42 H 11.088650 12.237524 13.922616 11.609468 9.521025 43 H 9.711305 11.140010 13.116331 11.557258 9.248395 44 H 6.063992 7.097100 9.046811 8.298554 6.114155 45 H 4.854871 5.511914 7.326699 6.668281 4.602346 46 H 5.806275 6.889204 8.469989 6.394360 4.056853 47 H 5.354086 6.961453 8.863531 7.541173 5.151326 48 H 6.693227 8.111949 9.929905 8.103380 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955853 4.499716 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394378 6.056850 4.763874 4.403370 47 H 4.895423 6.878320 5.991857 4.922463 4.823799 48 H 3.557346 5.139909 4.555423 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937412897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000026 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000046 -0.000000514 -0.000000479 2 9 0.000000100 0.000000093 0.000000065 3 9 0.000000513 0.000000881 0.000000423 4 8 -0.000000048 0.000000207 0.000000127 5 7 -0.000000117 -0.000000064 0.000000352 6 7 -0.000000418 0.000000166 0.000000467 7 7 -0.000000385 0.000000328 0.000000812 8 7 0.000000070 -0.000000192 -0.000000238 9 7 -0.000000427 -0.000000433 -0.000000098 10 6 -0.000000284 0.000000180 0.000000691 11 6 0.000000007 0.000000454 0.000000623 12 6 -0.000000209 -0.000000020 0.000000285 13 6 0.000000333 0.000000122 -0.000000078 14 6 0.000000078 -0.000000158 -0.000000220 15 6 0.000000555 0.000000134 -0.000000358 16 6 0.000000022 -0.000000160 -0.000000284 17 6 -0.000000393 -0.000000559 -0.000000317 18 6 -0.000000181 -0.000000282 -0.000000624 19 6 -0.000000396 -0.000000449 -0.000000152 20 6 -0.000000194 -0.000000459 -0.000000062 21 6 -0.000000357 -0.000000566 -0.000000253 22 6 -0.000000270 -0.000000683 -0.000000320 23 6 -0.000000391 -0.000000383 -0.000000143 24 6 -0.000000056 -0.000000285 0.000000048 25 6 -0.000000142 -0.000000249 -0.000000252 26 6 0.000000147 0.000000339 0.000000130 27 6 0.000000323 0.000000542 0.000000152 28 6 0.000000582 0.000000614 0.000000138 29 6 0.000000451 0.000000654 0.000000331 30 6 0.000000378 0.000000435 0.000000086 31 6 0.000000307 0.000000217 0.000000072 32 1 -0.000000412 0.000000260 0.000000835 33 1 -0.000000180 0.000000222 0.000000520 34 1 0.000000034 0.000000078 0.000000032 35 1 0.000000136 -0.000000077 -0.000000319 36 1 -0.000000262 -0.000000730 -0.000000537 37 1 -0.000000484 -0.000000703 -0.000000441 38 1 -0.000000538 -0.000000765 -0.000000339 39 1 -0.000000089 -0.000000089 -0.000000056 40 1 -0.000000005 -0.000000042 -0.000000227 41 1 0.000000370 0.000000504 0.000000207 42 1 0.000000580 0.000000766 0.000000282 43 1 0.000000373 0.000000412 0.000000099 44 1 -0.000000165 0.000000007 0.000000098 45 1 -0.000000196 -0.000000127 0.000000141 46 1 0.000000356 0.000000154 -0.000000354 47 1 0.000000363 -0.000000030 -0.000000546 48 1 0.000000478 0.000000251 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 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 0.000000173 RMS 0.000000048 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= -2.82D-11 DEPred=-1.53D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00224 0.00265 0.00324 0.00368 0.00785 Eigenvalues --- 0.00972 0.01032 0.01345 0.01490 0.01654 Eigenvalues --- 0.01820 0.01907 0.02011 0.02118 0.02127 Eigenvalues --- 0.02176 0.02189 0.02216 0.02219 0.02225 Eigenvalues --- 0.02231 0.02237 0.02248 0.02263 0.02267 Eigenvalues --- 0.02284 0.02293 0.02304 0.02310 0.02331 Eigenvalues --- 0.02462 0.02516 0.02555 0.03291 0.04333 Eigenvalues --- 0.04712 0.04993 0.05116 0.05433 0.05536 Eigenvalues --- 0.05626 0.05956 0.06595 0.06835 0.06952 Eigenvalues --- 0.07192 0.08311 0.08960 0.09536 0.12681 Eigenvalues --- 0.15348 0.15557 0.15818 0.15944 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16023 0.16031 0.16454 0.17229 0.17522 Eigenvalues --- 0.19171 0.19263 0.20867 0.22030 0.22179 Eigenvalues --- 0.22623 0.22988 0.23202 0.23523 0.23757 Eigenvalues --- 0.24073 0.24618 0.24845 0.24980 0.25000 Eigenvalues --- 0.25096 0.25369 0.25657 0.25846 0.26619 Eigenvalues --- 0.27775 0.29126 0.29537 0.30462 0.31010 Eigenvalues --- 0.32851 0.33974 0.34227 0.34576 0.34666 Eigenvalues --- 0.34726 0.34944 0.35035 0.35189 0.35466 Eigenvalues --- 0.35533 0.35563 0.35575 0.35587 0.35646 Eigenvalues --- 0.35789 0.35943 0.36082 0.36307 0.37417 Eigenvalues --- 0.39371 0.39607 0.40283 0.42319 0.42757 Eigenvalues --- 0.43422 0.43994 0.45992 0.46101 0.46625 Eigenvalues --- 0.47053 0.47268 0.47379 0.47919 0.48248 Eigenvalues --- 0.48465 0.48976 0.50158 0.51971 0.52285 Eigenvalues --- 0.53036 0.53950 0.55382 0.57031 0.59780 Eigenvalues --- 0.65370 0.68092 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.61113914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24061637D-03 Skip linear search -- no minimum in search direction. 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 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.679824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928257 6.666796 2 9 0 -2.010744 10.807676 2.820756 3 9 0 2.349024 9.406364 -0.071944 4 8 0 1.087314 8.425777 4.448301 5 7 0 1.127523 11.186781 5.096724 6 7 0 2.119155 10.907685 5.972506 7 7 0 2.735326 12.582004 4.589409 8 7 0 -0.487347 7.382549 6.488939 9 7 0 3.761465 4.252714 11.999753 10 6 0 3.055872 11.767515 5.628261 11 6 0 1.517470 12.184097 4.282643 12 6 0 -0.104809 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346832 8.332252 4.367483 15 6 0 -1.354416 7.107838 3.441627 16 6 0 -1.471171 7.876922 5.798360 17 6 0 -2.190562 7.235642 8.031526 18 6 0 -0.870979 7.018646 7.765211 19 6 0 2.981970 4.723791 11.286247 20 6 0 0.123613 6.437370 8.684353 21 6 0 -0.112467 6.380358 10.061756 22 6 0 0.818395 5.817831 10.916928 23 6 0 2.013413 5.306409 10.402799 24 6 0 2.264303 5.366663 9.029855 25 6 0 1.324668 5.928368 8.182148 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168863 9.310352 1.952778 28 6 0 1.266864 9.753459 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817123 10.888804 0.804693 31 6 0 -0.912045 10.444208 2.109789 32 1 0 4.002392 11.814566 6.147872 33 1 0 0.888624 12.583478 3.500064 34 1 0 0.945322 8.005935 5.317358 35 1 0 -2.208101 8.961259 4.132522 36 1 0 -2.740505 7.011546 8.932607 37 1 0 -1.024833 6.794632 10.475517 38 1 0 0.629635 5.779467 11.983394 39 1 0 3.192155 4.971400 8.633052 40 1 0 1.514407 5.970794 7.116913 41 1 0 1.950859 8.701021 2.384544 42 1 0 0.412449 10.864230 -0.975667 43 1 0 -1.611961 11.500798 0.395481 44 1 0 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6.320118 9.538664 5.000040 5.935845 18 C 2.540900 6.332728 8.802875 4.100831 5.337432 19 C 8.190255 11.558780 12.301854 8.003245 9.138895 20 C 3.985957 7.618191 9.510001 4.777722 6.036209 21 C 4.702077 8.696935 10.858523 6.093775 7.020742 22 C 6.074454 9.922227 11.660862 6.979745 7.924390 23 C 6.760552 10.195350 11.253556 6.785585 7.969819 24 C 6.291626 9.296966 9.958369 5.633305 7.115867 25 C 4.977300 7.979796 9.015309 4.498333 6.099968 26 C 5.268110 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648916 3.661569 28 C 7.587670 4.072628 1.343918 4.032009 4.678482 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912363 2.344316 3.604249 4.792625 4.721437 31 C 5.598889 1.358205 4.058528 3.679693 3.692294 32 H 8.002580 6.945598 6.871622 4.782271 3.124724 33 H 6.827763 3.467170 4.998606 4.269088 2.134750 34 H 4.145757 4.777144 5.742487 0.975546 3.193691 35 H 2.841845 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231727 10.616986 6.063105 6.863543 37 H 4.426094 8.698960 11.377741 6.591595 7.270146 38 H 6.772663 10.780002 12.705978 7.999379 8.770015 39 H 7.115432 9.742437 9.805955 5.820243 7.443070 40 H 4.917230 7.367434 8.011204 3.651142 5.606903 41 H 6.571763 4.508057 2.586576 2.254010 3.769988 42 H 8.859713 4.504208 2.586969 5.985058 6.122851 43 H 7.344883 2.553704 4.504946 5.759096 5.450235 44 H 4.190021 2.293868 6.125118 3.357583 2.075242 45 H 3.523563 3.817224 6.768095 2.732917 2.039728 46 H 4.200593 4.644566 5.473272 2.609305 5.166145 47 H 3.440321 4.394063 6.573443 3.932697 5.958969 48 H 4.593699 3.479811 4.883603 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405324 0.000000 9 N 9.127624 11.195679 7.630029 0.000000 10 C 1.317289 1.358439 5.702902 9.877550 0.000000 11 C 2.201565 1.317425 5.651716 11.291419 2.085883 12 C 2.434166 3.601575 3.366746 10.030098 3.471991 13 C 3.305459 4.411154 2.973660 10.014690 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928916 3.180154 10.371379 6.778244 16 C 4.701733 6.426039 1.299697 8.886655 5.971579 17 C 6.024710 8.043391 2.302629 7.750568 7.337480 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198831 10.327632 6.489940 1.156987 9.035060 20 C 5.596429 7.832378 2.467079 5.385032 6.807957 21 C 6.496059 8.747395 3.729604 4.825977 7.662617 22 C 7.214284 9.458655 4.874463 3.504821 8.268920 23 C 7.142337 9.340822 5.087481 2.591568 8.101162 24 C 6.330196 8.485315 4.253426 3.507516 7.291661 25 C 5.505209 7.692113 2.874891 4.829069 6.604168 26 C 4.049407 4.385666 4.434308 11.357788 4.680796 27 C 4.428628 4.484343 5.199636 11.543093 4.807039 28 C 5.516955 5.070732 6.545649 12.860901 5.664447 29 C 6.207326 5.543461 7.212755 13.939279 6.343548 30 C 5.943768 5.459935 6.686795 13.796033 6.248122 31 C 4.931894 4.901225 5.360138 12.569315 5.465817 32 H 2.097562 2.150169 6.317979 9.564735 1.080791 33 H 3.230396 2.144058 6.154375 12.243348 3.145152 34 H 3.198009 4.967337 1.952883 8.165276 4.324415 35 H 5.089132 6.144592 3.317533 10.940725 6.149936 36 H 6.896259 8.937454 3.344529 7.700270 8.193651 37 H 6.861411 9.070762 4.065383 5.629680 8.054663 38 H 8.040402 10.265450 5.831515 3.484193 9.062619 39 H 6.593127 8.630240 4.893833 3.489312 7.431993 40 H 5.103752 7.182410 2.528720 5.642978 6.180143 41 H 4.215587 4.531981 4.952704 10.747929 4.598493 42 H 7.154848 6.270293 8.285655 14.942877 7.170458 43 H 6.736187 6.136524 7.440091 14.699237 7.017248 44 H 3.260698 3.963288 4.084136 10.962302 4.120353 45 H 2.510911 4.179302 2.755032 9.206316 3.738938 46 H 5.626184 6.940563 3.005886 9.654582 6.647225 47 H 6.630826 7.919944 3.470573 10.541498 7.735751 48 H 6.094850 6.952460 4.187740 11.337935 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481796 17 C 7.231240 4.806193 4.827128 3.916586 4.667189 18 C 6.671944 4.391128 4.280201 3.673764 4.351441 19 C 10.336895 8.958737 8.936017 8.923497 9.275019 20 C 7.371754 5.364804 5.292375 4.938436 5.488194 21 C 8.350942 6.398457 6.529374 6.144777 6.774789 22 C 9.221268 7.474590 7.595035 7.342053 7.890839 23 C 9.219808 7.666264 7.631694 7.541353 7.940109 24 C 8.340935 6.828349 6.606669 6.600964 6.881506 25 C 7.374107 5.635004 5.353991 5.240919 5.571461 26 C 3.312531 2.514834 1.525451 2.537102 2.999975 27 C 3.715940 3.580502 2.535355 3.621630 3.665334 28 C 4.381827 4.716009 3.805715 4.764998 4.657183 29 C 4.702322 5.073128 4.347236 5.118541 5.097989 30 C 4.384546 4.384827 3.844026 4.417015 4.640884 31 C 3.694734 3.103789 2.557414 3.121952 3.619509 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865656 3.583173 4.880840 5.917539 34 H 4.342238 2.648813 1.931197 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155231 5.767164 5.886473 4.952468 5.664042 37 H 8.594261 6.547956 6.815894 6.306824 7.048569 38 H 10.055303 8.333184 8.554528 8.271954 8.869206 39 H 8.587994 7.285977 6.949551 7.077627 7.224028 40 H 6.829219 5.151147 4.640646 4.617633 4.799036 41 H 3.990292 3.823664 2.730554 3.865592 3.818442 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036890 5.061328 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056030 4.216841 2.778460 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306996 6.776828 27 C 4.879856 7.248540 6.572461 10.556398 7.393286 28 C 6.129544 8.535115 7.920947 11.893988 8.770883 29 C 6.575779 8.987955 8.559432 12.933104 9.559750 30 C 5.868212 8.213345 7.964284 12.739837 9.098862 31 C 4.528701 6.855398 6.612106 11.493211 7.768670 32 H 6.751821 7.928895 7.026120 8.816079 7.098795 33 H 5.744777 7.656036 7.228764 11.259726 8.076926 34 H 2.467275 4.218273 3.204008 7.109714 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821449 2.743447 2.723897 4.582590 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804176 6.939059 42 H 7.639337 10.053450 9.635281 13.952131 10.629981 43 H 6.507180 8.765588 8.657462 13.625006 9.866910 44 H 3.397382 5.168245 5.019738 9.875361 6.133305 45 H 2.561050 3.946394 3.543882 8.121160 4.481844 46 H 2.769889 4.798000 4.201685 8.595261 5.103358 47 H 2.685930 4.466480 4.389507 9.436541 5.581858 48 H 3.436698 5.699858 5.407989 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082097 9.041511 7.941081 6.731906 27 C 8.716776 9.626864 9.388699 8.175432 7.089932 28 C 10.096945 11.008849 10.748982 9.515151 8.452063 29 C 10.847954 11.858888 11.725689 10.547459 9.403863 30 C 10.320651 11.430090 11.458565 10.375091 9.144399 31 C 8.965934 10.097697 10.184758 9.151938 7.891086 32 H 7.860099 8.297142 8.025992 7.273392 6.779071 33 H 9.084970 10.039362 10.093000 9.195298 8.148775 34 H 5.125497 6.013243 5.855763 4.742162 3.559102 35 H 6.797687 8.066535 8.396159 7.543699 6.170766 36 H 2.929157 4.245969 5.260103 5.269080 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281448 9.077270 8.707452 7.441529 6.456929 42 H 11.924988 12.925353 12.764088 11.565599 10.443201 43 H 11.041026 12.202605 12.315040 11.278539 10.015385 44 H 7.088288 8.241839 8.554304 7.783715 6.553562 45 H 5.413173 6.510391 6.809721 6.096558 4.911508 46 H 6.457078 7.444777 7.323654 6.168437 4.938059 47 H 6.777597 7.933573 8.086901 7.122855 5.810649 48 H 7.837588 8.941639 8.944127 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481402 7.248879 7.254952 33 H 3.143345 3.631250 4.037478 4.053786 3.611996 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308627 8.323802 9.604948 10.027237 9.208447 37 H 8.336662 9.153044 10.518455 11.155142 10.503819 38 H 10.057355 10.647590 12.031168 12.851054 12.375855 39 H 8.167598 8.218654 9.506712 10.631994 10.600622 40 H 5.917603 6.159573 7.500029 8.501797 8.334685 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650642 4.732861 5.439516 5.223030 47 H 4.010416 4.727007 5.639302 5.963912 5.412877 48 H 2.673591 3.195735 3.931867 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953898 4.925411 0.000000 35 H 2.823180 7.125533 4.807305 3.501508 0.000000 36 H 7.853488 8.734438 8.586590 5.257770 5.208229 37 H 9.127843 8.318727 9.264394 5.652907 6.806466 38 H 11.028358 9.047167 10.877892 7.035116 8.933798 39 H 9.452463 7.325403 9.465599 5.024987 8.083101 40 H 7.139355 6.424856 7.563121 2.775617 5.630856 41 H 3.363095 5.297697 4.176865 3.177365 4.518861 42 H 3.383894 8.033408 4.818166 6.932241 6.048320 43 H 2.131928 8.044216 4.130805 6.555810 4.557424 44 H 2.788378 5.156169 2.700326 3.637926 2.575057 45 H 4.093896 4.587230 3.794583 2.552580 3.023262 46 H 4.244818 7.389568 6.232600 2.674058 3.059627 47 H 4.434445 8.579522 6.846440 3.908772 2.518378 48 H 3.076383 7.890699 5.746280 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741749 4.290300 4.949957 2.472308 0.000000 41 H 8.230452 8.829094 10.120229 7.382056 5.480871 42 H 11.088651 12.237525 13.922617 11.609466 9.521023 43 H 9.711308 11.140010 13.116330 11.557255 9.248393 44 H 6.064002 7.097103 9.046810 8.298546 6.114149 45 H 4.854880 5.511917 7.326697 6.668271 4.602337 46 H 5.806272 6.889205 8.469994 6.394370 4.056863 47 H 5.354081 6.961454 8.863535 7.541186 5.151337 48 H 6.693224 8.111950 9.929908 8.103388 5.716822 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491633 6.394376 6.056849 4.763875 4.403371 47 H 4.895421 6.878318 5.991855 4.922464 4.823799 48 H 3.557344 5.139907 4.555421 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938585818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000007 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000024 -0.000000425 -0.000000485 2 9 0.000000096 0.000000076 0.000000006 3 9 0.000000563 0.000000876 0.000000394 4 8 0.000000034 0.000000222 0.000000097 5 7 -0.000000110 -0.000000079 0.000000422 6 7 -0.000000376 0.000000153 0.000000371 7 7 -0.000000297 0.000000352 0.000000845 8 7 -0.000000023 -0.000000297 -0.000000203 9 7 -0.000000453 -0.000000468 -0.000000121 10 6 -0.000000314 0.000000216 0.000000741 11 6 -0.000000146 0.000000357 0.000000620 12 6 -0.000000135 0.000000040 0.000000242 13 6 0.000000246 0.000000118 -0.000000028 14 6 0.000000093 -0.000000133 -0.000000234 15 6 0.000000463 0.000000107 -0.000000370 16 6 0.000000014 -0.000000188 -0.000000270 17 6 -0.000000272 -0.000000484 -0.000000376 18 6 -0.000000106 -0.000000338 -0.000000553 19 6 -0.000000303 -0.000000460 -0.000000071 20 6 -0.000000211 -0.000000419 -0.000000145 21 6 -0.000000346 -0.000000547 -0.000000266 22 6 -0.000000352 -0.000000621 -0.000000304 23 6 -0.000000401 -0.000000394 -0.000000187 24 6 -0.000000117 -0.000000289 -0.000000056 25 6 -0.000000110 -0.000000258 -0.000000239 26 6 0.000000178 0.000000333 0.000000098 27 6 0.000000343 0.000000535 0.000000186 28 6 0.000000564 0.000000621 0.000000208 29 6 0.000000448 0.000000654 0.000000278 30 6 0.000000346 0.000000427 0.000000123 31 6 0.000000282 0.000000243 0.000000078 32 1 -0.000000396 0.000000266 0.000000840 33 1 -0.000000177 0.000000258 0.000000508 34 1 0.000000045 0.000000070 0.000000036 35 1 0.000000134 -0.000000070 -0.000000294 36 1 -0.000000264 -0.000000702 -0.000000532 37 1 -0.000000473 -0.000000701 -0.000000414 38 1 -0.000000544 -0.000000759 -0.000000309 39 1 -0.000000080 -0.000000114 -0.000000066 40 1 0.000000005 -0.000000064 -0.000000186 41 1 0.000000370 0.000000522 0.000000218 42 1 0.000000581 0.000000768 0.000000274 43 1 0.000000353 0.000000408 0.000000100 44 1 -0.000000173 -0.000000027 0.000000115 45 1 -0.000000222 -0.000000123 0.000000134 46 1 0.000000389 0.000000146 -0.000000348 47 1 0.000000397 -0.000000025 -0.000000556 48 1 0.000000481 0.000000221 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 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 0.000000237 RMS 0.000000047 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= 3.50D-11 DEPred=-1.68D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00284 0.00338 0.00415 0.00787 Eigenvalues --- 0.00993 0.01032 0.01354 0.01478 0.01653 Eigenvalues --- 0.01820 0.01910 0.02019 0.02118 0.02127 Eigenvalues --- 0.02176 0.02189 0.02217 0.02219 0.02225 Eigenvalues --- 0.02232 0.02237 0.02248 0.02264 0.02268 Eigenvalues --- 0.02284 0.02293 0.02304 0.02311 0.02331 Eigenvalues --- 0.02467 0.02514 0.02555 0.03290 0.04334 Eigenvalues --- 0.04726 0.04987 0.05116 0.05440 0.05535 Eigenvalues --- 0.05627 0.05960 0.06599 0.06835 0.06951 Eigenvalues --- 0.07197 0.08312 0.08978 0.09534 0.12681 Eigenvalues --- 0.15352 0.15553 0.15828 0.15951 0.15996 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16006 Eigenvalues --- 0.16023 0.16032 0.16474 0.17231 0.17517 Eigenvalues --- 0.19178 0.19274 0.20874 0.22029 0.22185 Eigenvalues --- 0.22648 0.22992 0.23226 0.23520 0.23777 Eigenvalues --- 0.24072 0.24617 0.24853 0.24978 0.24997 Eigenvalues --- 0.25099 0.25383 0.25649 0.25845 0.26633 Eigenvalues --- 0.27765 0.29117 0.29538 0.30463 0.31026 Eigenvalues --- 0.32849 0.33959 0.34223 0.34576 0.34668 Eigenvalues --- 0.34726 0.34944 0.35037 0.35202 0.35466 Eigenvalues --- 0.35533 0.35564 0.35582 0.35590 0.35647 Eigenvalues --- 0.35789 0.35947 0.36085 0.36301 0.37473 Eigenvalues --- 0.39359 0.39616 0.40277 0.42326 0.42753 Eigenvalues --- 0.43417 0.43967 0.46016 0.46102 0.46626 Eigenvalues --- 0.47061 0.47271 0.47383 0.47915 0.48225 Eigenvalues --- 0.48467 0.48989 0.50189 0.51964 0.52296 Eigenvalues --- 0.53036 0.53950 0.55407 0.57070 0.59775 Eigenvalues --- 0.65345 0.68013 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.51371967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93689565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.903366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973879 7.928307 6.666815 2 9 0 -2.010751 10.807653 2.820742 3 9 0 2.349044 9.406376 -0.071934 4 8 0 1.087323 8.425790 4.448309 5 7 0 1.127507 11.186802 5.096715 6 7 0 2.119145 10.907718 5.972493 7 7 0 2.735285 12.582054 4.589402 8 7 0 -0.487342 7.382542 6.488940 9 7 0 3.761442 4.252639 11.999738 10 6 0 3.055847 11.767564 5.628249 11 6 0 1.517435 12.184129 4.282638 12 6 0 -0.104817 10.428558 5.106721 13 6 0 -0.056360 9.192575 4.169301 14 6 0 -1.346821 8.332246 4.367485 15 6 0 -1.354391 7.107826 3.441639 16 6 0 -1.471162 7.876929 5.798365 17 6 0 -2.190545 7.235689 8.031545 18 6 0 -0.870970 7.018661 7.765219 19 6 0 2.981952 4.723732 11.286235 20 6 0 0.123616 6.437368 8.684357 21 6 0 -0.112448 6.380381 10.061763 22 6 0 0.818406 5.817835 10.916930 23 6 0 2.013402 5.306370 10.402793 24 6 0 2.264278 5.366600 9.029846 25 6 0 1.324649 5.928324 8.182143 26 6 0 0.058729 9.653787 2.719805 27 6 0 1.168876 9.310359 1.952784 28 6 0 1.266878 9.753462 0.645395 29 6 0 0.295537 10.538304 0.050607 30 6 0 -0.817123 10.888784 0.804684 31 6 0 -0.912045 10.444193 2.109781 32 1 0 4.002368 11.814629 6.147858 33 1 0 0.888580 12.583502 3.500062 34 1 0 0.945329 8.005942 5.317364 35 1 0 -2.208095 8.961245 4.132514 36 1 0 -2.740485 7.011613 8.932633 37 1 0 -1.024796 6.794689 10.475530 38 1 0 0.629659 5.779490 11.983400 39 1 0 3.192112 4.971303 8.633036 40 1 0 1.514376 5.970731 7.116905 41 1 0 1.950877 8.701039 2.384555 42 1 0 0.412457 10.864215 -0.975671 43 1 0 -1.611966 11.500768 0.395466 44 1 0 -0.927160 11.085595 4.823346 45 1 0 -0.254347 10.104969 6.136238 46 1 0 -0.464675 6.500668 3.615437 47 1 0 -2.238512 6.494256 3.627276 48 1 0 -1.365780 7.414802 2.394510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900053 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654312 4.233239 4.794381 0.000000 5 N 5.468488 3.895185 5.601518 2.836412 0.000000 6 N 5.941201 5.196113 6.232334 3.089946 1.352118 7 N 7.652944 5.366704 5.653509 4.473278 2.188389 8 N 2.551934 5.244791 7.428732 2.780667 4.361012 9 N 9.344257 12.670453 13.201558 9.032728 10.132717 10 C 7.223303 5.871451 6.210223 4.053986 2.082861 11 C 6.630853 4.059547 5.231614 3.786497 1.345149 12 C 4.112987 3.000333 5.821061 2.421938 1.446947 13 C 4.043249 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993468 5.875510 2.437282 3.847410 15 C 3.701039 3.808549 5.598568 2.951675 5.053429 16 C 1.736377 4.212664 7.168932 2.944443 4.266222 17 C 1.719250 6.320104 9.538665 5.000035 5.935823 18 C 2.540900 6.332725 8.802876 4.100831 5.337436 19 C 8.190255 11.558795 12.301859 8.003255 9.138950 20 C 3.985957 7.618195 9.510003 4.777725 6.036232 21 C 4.702078 8.696935 10.858517 6.093768 7.020746 22 C 6.074455 9.922231 11.660858 6.979742 7.924409 23 C 6.760552 10.195362 11.253560 6.785593 7.969865 24 C 6.291625 9.296983 9.958382 5.633324 7.115934 25 C 4.977298 7.979810 9.015321 4.498352 6.100027 26 C 5.268100 2.371569 3.619470 2.356631 3.023594 27 C 6.426085 3.620120 2.345527 2.648917 3.661564 28 C 7.587667 4.072628 1.343918 4.032010 4.678475 29 C 7.827859 3.614576 2.348014 4.942613 5.155184 30 C 6.912351 2.344316 3.604249 4.792626 4.721433 31 C 5.598874 1.358206 4.058528 3.679693 3.692291 32 H 8.002552 6.945596 6.871607 4.782278 3.124723 33 H 6.827720 3.467165 4.998624 4.269104 2.134750 34 H 4.145749 4.777144 5.742487 0.975546 3.193703 35 H 2.841842 2.273524 6.216353 3.353538 4.124200 36 H 2.455348 7.231710 10.616987 6.063099 6.863514 37 H 4.426096 8.698952 11.377728 6.591580 7.270125 38 H 6.772664 10.780003 12.705969 7.999372 8.770023 39 H 7.115430 9.742460 9.805975 5.820271 7.443158 40 H 4.917226 7.367452 8.011225 3.651177 5.606981 41 H 6.571764 4.508057 2.586576 2.254011 3.769982 42 H 8.859708 4.504208 2.586969 5.985059 6.122845 43 H 7.344869 2.553704 4.504946 5.759096 5.450232 44 H 4.189977 2.293871 6.125117 3.357583 2.075242 45 H 3.523524 3.817228 6.768093 2.732915 2.039728 46 H 4.200614 4.644568 5.473286 2.609304 5.166147 47 H 3.440357 4.394060 6.573452 3.932696 5.958969 48 H 4.593720 3.479813 4.883608 3.355280 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414450 6.405349 0.000000 9 N 9.127700 11.195768 7.630029 0.000000 10 C 1.317288 1.358439 5.702929 9.877643 0.000000 11 C 2.201565 1.317425 5.651738 11.291489 2.085883 12 C 2.434166 3.601575 3.366760 10.030135 3.471992 13 C 3.305456 4.411160 2.973666 10.014705 4.294757 14 C 4.606738 5.896923 2.478147 10.049320 5.724895 15 C 5.736712 6.928924 3.180139 10.371350 6.778247 16 C 4.701735 6.426040 1.299698 8.886655 5.971582 17 C 6.024693 8.043368 2.302629 7.750567 7.337463 18 C 5.222971 7.351342 1.381473 6.858664 6.522163 19 C 8.198901 10.327713 6.489940 1.156987 9.035145 20 C 5.596461 7.832409 2.467079 5.385031 6.807992 21 C 6.496070 8.747403 3.729603 4.825977 7.662629 22 C 7.214311 9.458683 4.874462 3.504821 8.268952 23 C 7.142397 9.340889 5.087480 2.591568 8.101234 24 C 6.330281 8.485409 4.253426 3.507516 7.291761 25 C 5.505284 7.692191 2.874891 4.829069 6.604252 26 C 4.049400 4.385669 4.434312 11.357801 4.680793 27 C 4.428615 4.484348 5.199639 11.543102 4.807033 28 C 5.516941 5.070734 6.545652 12.860910 5.664438 29 C 6.207314 5.543460 7.212757 13.939290 6.343539 30 C 5.943760 5.459932 6.686797 13.796047 6.248115 31 C 4.931888 4.901224 5.360141 12.569330 5.465812 32 H 2.097562 2.150169 6.318008 9.564844 1.080791 33 H 3.230396 2.144058 6.154392 12.243411 3.145152 34 H 3.198022 4.967360 1.952886 8.165286 4.324435 35 H 5.089134 6.144592 3.317535 10.940729 6.149938 36 H 6.896236 8.937422 3.344529 7.700268 8.193625 37 H 6.861394 9.070739 4.065382 5.629681 8.054643 38 H 8.040416 10.265463 5.831514 3.484193 9.062635 39 H 6.593237 8.630365 4.893833 3.489311 7.432125 40 H 5.103849 7.182512 2.528720 5.642978 6.180252 41 H 4.215572 4.531989 4.952708 10.747937 4.598488 42 H 7.154835 6.270291 8.285657 14.942887 7.170448 43 H 6.736181 6.136520 7.440093 14.699252 7.017242 44 H 3.260699 3.963284 4.084146 10.962339 4.120351 45 H 2.510913 4.179300 2.755049 9.206354 3.738938 46 H 5.626183 6.940577 3.005866 9.654542 6.647232 47 H 6.630827 7.919951 3.470557 10.541461 7.735755 48 H 6.094845 6.952466 4.187727 11.337905 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382170 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892667 3.919337 2.561359 1.535075 0.000000 16 C 5.457207 2.975917 2.527140 1.506715 2.481796 17 C 7.231216 4.806170 4.827119 3.916586 4.667199 18 C 6.671949 4.391127 4.280200 3.673763 4.351435 19 C 10.336959 8.958771 8.936031 8.923495 9.274992 20 C 7.371778 5.364817 5.292380 4.938434 5.488180 21 C 8.350946 6.398456 6.529371 6.144775 6.774780 22 C 9.221289 7.474599 7.595036 7.342050 7.890824 23 C 9.219862 7.666292 7.631705 7.541351 7.940085 24 C 8.341010 6.828392 6.606689 6.600962 6.881474 25 C 7.374171 5.635042 5.354010 5.240917 5.571433 26 C 3.312537 2.514833 1.525451 2.537103 2.999979 27 C 3.715948 3.580500 2.535355 3.621632 3.665341 28 C 4.381833 4.716008 3.805715 4.765000 4.657190 29 C 4.702325 5.073127 4.347236 5.118542 5.097994 30 C 4.384546 4.384827 3.844026 4.417014 4.640887 31 C 3.694734 3.103790 2.557414 3.121950 3.619511 32 H 3.128973 4.458040 5.221410 6.626503 7.627089 33 H 1.080455 2.865655 3.583180 4.880842 5.917548 34 H 4.342258 2.648819 1.931198 2.502538 3.100592 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155198 5.767136 5.886463 4.952468 5.664056 37 H 8.594237 6.547937 6.815882 6.306821 7.048568 38 H 10.055311 8.333186 8.554525 8.271952 8.869194 39 H 8.588095 7.286033 6.949578 7.077626 7.223990 40 H 6.829304 5.151199 4.640674 4.617631 4.798999 41 H 3.990302 3.823661 2.730554 3.865596 3.818449 42 H 5.532898 6.119875 5.430001 6.168893 6.061753 43 H 5.036888 5.061330 4.689296 5.087904 5.351958 44 H 2.734078 1.090068 2.183940 2.822208 4.232528 45 H 3.301204 1.089484 2.177269 2.732130 4.177778 46 H 6.056042 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713824 3.512335 2.172839 1.092061 48 H 5.884254 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933107 3.762760 2.453494 2.418334 25 C 4.158848 3.753462 2.486645 3.719286 1.397793 26 C 3.869796 6.254680 5.767532 10.307008 6.776831 27 C 4.879858 7.248539 6.572462 10.556406 7.393289 28 C 6.129546 8.535114 7.920948 11.893996 8.770885 29 C 6.575779 8.987950 8.559431 12.933113 9.559753 30 C 5.868210 8.213338 7.964282 12.739849 9.098865 31 C 4.528698 6.855388 6.612105 11.493224 7.768673 32 H 6.751826 7.928880 7.026136 8.816178 7.098836 33 H 5.744772 7.656008 7.228765 11.259782 8.076946 34 H 2.467272 4.218267 3.204007 7.109724 3.804245 35 H 2.119875 4.263836 4.331060 9.801471 5.703166 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743449 2.723897 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670945 3.401847 39 H 6.182568 5.870455 4.631784 2.672999 3.401125 40 H 3.779626 4.020339 2.684836 4.592614 2.146828 41 H 4.903427 7.154518 6.304344 9.804183 6.939062 42 H 7.639337 10.053446 9.635280 13.952140 10.629984 43 H 6.507177 8.765578 8.657460 13.625019 9.866913 44 H 3.397372 5.168216 5.019734 9.875394 6.133315 45 H 2.561046 3.946368 3.543882 8.121195 4.481859 46 H 2.769888 4.798009 4.201675 8.595225 5.103336 47 H 2.685933 4.466499 4.389503 9.436506 5.581841 48 H 3.436699 5.699868 5.407983 10.257067 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082097 9.041520 7.941097 6.731921 27 C 8.716772 9.626862 9.388706 8.175448 7.089946 28 C 10.096940 11.008847 10.748988 9.515165 8.452075 29 C 10.847950 11.858887 11.725696 10.547473 9.403875 30 C 10.320648 11.430092 11.458574 10.375106 9.144411 31 C 8.965932 10.097699 10.184769 9.151954 7.891099 32 H 7.860115 8.297179 8.026075 7.273506 6.779165 33 H 9.084971 10.039378 10.093046 9.195365 8.148831 34 H 5.125492 6.013241 5.855772 4.742180 3.559121 35 H 6.797690 8.066538 8.396162 7.543702 6.170768 36 H 2.929158 4.245969 5.260101 5.269077 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281442 9.077267 8.707458 7.441544 6.456944 42 H 11.924984 12.925352 12.764095 11.565612 10.443212 43 H 11.041024 12.202608 12.315050 11.278554 10.015397 44 H 7.088287 8.241848 8.554331 7.783753 6.553595 45 H 5.413172 6.510402 6.809752 6.096603 4.911550 46 H 6.457062 7.444754 7.323620 6.168396 4.938022 47 H 6.777591 7.933558 8.086870 7.122814 5.810611 48 H 7.837579 8.941623 8.944102 7.835824 6.553222 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647893 6.481390 7.248867 7.254943 33 H 3.143356 3.631267 4.037494 4.053797 3.612002 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089579 36 H 7.308619 8.323799 9.604946 10.027231 9.208438 37 H 8.336650 9.153032 10.518443 11.155131 10.503809 38 H 10.057352 10.647584 12.031161 12.851050 12.375853 39 H 8.167622 8.218678 9.506733 10.632015 10.600644 40 H 5.917626 6.159597 7.500050 8.501815 8.334702 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957172 4.024983 45 H 3.460288 4.489795 5.708506 6.125770 5.418169 46 H 3.319378 3.650654 4.732874 5.439526 5.223037 47 H 4.010418 4.727013 5.639308 5.963916 5.412878 48 H 2.673593 3.195738 3.931872 4.243834 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953918 4.925430 0.000000 35 H 2.823177 7.125536 4.807301 3.501507 0.000000 36 H 7.853477 8.734414 8.586553 5.257764 5.208228 37 H 9.127833 8.318709 9.264369 5.652893 6.806468 38 H 11.028356 9.047188 10.877897 7.035110 8.933802 39 H 9.452486 7.325554 9.465689 5.025013 8.083104 40 H 7.139375 6.424975 7.563195 2.775653 5.630857 41 H 3.363095 5.297689 4.176883 3.177365 4.518862 42 H 3.383894 8.033394 4.818177 6.932241 6.048317 43 H 2.131928 8.044207 4.130806 6.555809 4.557420 44 H 2.788380 5.156168 2.700318 3.637929 2.575055 45 H 4.093897 4.587232 3.794580 2.552585 3.023267 46 H 4.244824 7.389574 6.232615 2.674045 3.059627 47 H 4.434445 8.579527 6.846445 3.908763 2.518377 48 H 3.076387 7.890698 5.746290 3.772764 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317579 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741745 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829081 10.120221 7.382080 5.480898 42 H 11.088646 12.237514 13.922612 11.609486 9.521040 43 H 9.711297 11.140001 13.116330 11.557276 9.248408 44 H 6.063968 7.097083 9.046812 8.298597 6.114192 45 H 4.854848 5.511896 7.326700 6.668329 4.602392 46 H 5.806285 6.889198 8.469974 6.394322 4.056815 47 H 5.354105 6.961461 8.863526 7.541134 5.151286 48 H 6.693238 8.111948 9.929896 8.103350 5.716787 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955853 4.499717 0.000000 45 H 4.572653 7.183337 6.062000 1.771437 0.000000 46 H 3.491646 6.394387 6.056855 4.763874 4.403369 47 H 4.895428 6.878321 5.991854 4.922461 4.823800 48 H 3.557347 5.139912 4.555425 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306996 0.0724193 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932036117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000022 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000270 -0.000000487 -0.000000523 2 9 0.000000189 0.000000114 -0.000000043 3 9 0.000000652 0.000000800 0.000000303 4 8 0.000000180 0.000000145 0.000000132 5 7 0.000000059 0.000000177 0.000000607 6 7 -0.000000536 0.000000226 0.000000386 7 7 0.000000050 0.000000443 0.000000626 8 7 0.000000018 -0.000000123 0.000000034 9 7 -0.000000181 -0.000000529 0.000000127 10 6 -0.000000395 0.000000083 0.000000823 11 6 -0.000000578 -0.000000003 0.000000622 12 6 -0.000000043 0.000000163 0.000000179 13 6 -0.000000034 0.000000081 -0.000000018 14 6 0.000000158 0.000000138 -0.000000310 15 6 0.000000339 0.000000069 -0.000000379 16 6 0.000000066 -0.000000201 -0.000000376 17 6 -0.000000047 -0.000000752 -0.000000564 18 6 -0.000000023 -0.000000407 -0.000000150 19 6 -0.000000822 -0.000000212 -0.000000531 20 6 -0.000000165 -0.000000441 -0.000000391 21 6 -0.000000491 -0.000000570 -0.000000563 22 6 -0.000000438 -0.000000664 -0.000000170 23 6 0.000000022 -0.000000577 -0.000000102 24 6 -0.000000162 -0.000000165 -0.000000162 25 6 -0.000000264 -0.000000132 -0.000000075 26 6 0.000000303 0.000000263 0.000000060 27 6 0.000000299 0.000000467 0.000000244 28 6 0.000000436 0.000000656 0.000000342 29 6 0.000000536 0.000000633 0.000000189 30 6 0.000000317 0.000000500 0.000000170 31 6 0.000000167 0.000000253 0.000000154 32 1 -0.000000353 0.000000262 0.000000837 33 1 -0.000000097 0.000000334 0.000000537 34 1 0.000000083 0.000000084 -0.000000032 35 1 0.000000137 -0.000000105 -0.000000241 36 1 -0.000000292 -0.000000717 -0.000000597 37 1 -0.000000452 -0.000000792 -0.000000350 38 1 -0.000000597 -0.000000778 -0.000000244 39 1 -0.000000054 -0.000000024 -0.000000050 40 1 0.000000071 -0.000000057 -0.000000060 41 1 0.000000328 0.000000495 0.000000185 42 1 0.000000575 0.000000783 0.000000267 43 1 0.000000354 0.000000453 0.000000113 44 1 -0.000000167 -0.000000076 0.000000188 45 1 -0.000000226 -0.000000152 0.000000041 46 1 0.000000441 0.000000134 -0.000000327 47 1 0.000000425 -0.000000013 -0.000000559 48 1 0.000000479 0.000000218 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000837 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000144 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= -1.00D-11 DEPred=-1.90D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00089 0.00282 0.00346 0.00423 0.00787 Eigenvalues --- 0.00978 0.01035 0.01336 0.01543 0.01654 Eigenvalues --- 0.01825 0.01914 0.02012 0.02121 0.02132 Eigenvalues --- 0.02176 0.02189 0.02214 0.02221 0.02228 Eigenvalues --- 0.02234 0.02238 0.02248 0.02264 0.02268 Eigenvalues --- 0.02285 0.02296 0.02305 0.02318 0.02332 Eigenvalues --- 0.02478 0.02516 0.02559 0.03305 0.04370 Eigenvalues --- 0.04694 0.05114 0.05167 0.05444 0.05585 Eigenvalues --- 0.05634 0.05967 0.06605 0.06866 0.06959 Eigenvalues --- 0.07306 0.08316 0.09005 0.09550 0.12697 Eigenvalues --- 0.15427 0.15620 0.15848 0.15946 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16026 0.16032 0.16461 0.17495 0.17621 Eigenvalues --- 0.19218 0.19426 0.20949 0.22037 0.22263 Eigenvalues --- 0.22962 0.23010 0.23270 0.23537 0.23784 Eigenvalues --- 0.24118 0.24623 0.24853 0.24983 0.25011 Eigenvalues --- 0.25103 0.25409 0.25840 0.25900 0.26779 Eigenvalues --- 0.27886 0.29224 0.29543 0.30473 0.31026 Eigenvalues --- 0.32858 0.34051 0.34265 0.34583 0.34704 Eigenvalues --- 0.34725 0.34966 0.35059 0.35243 0.35474 Eigenvalues --- 0.35533 0.35565 0.35578 0.35592 0.35664 Eigenvalues --- 0.35815 0.35963 0.36089 0.36326 0.37692 Eigenvalues --- 0.39387 0.39649 0.40561 0.42325 0.42811 Eigenvalues --- 0.43418 0.44056 0.46078 0.46175 0.46625 Eigenvalues --- 0.47090 0.47268 0.47394 0.47935 0.48242 Eigenvalues --- 0.48504 0.49072 0.50338 0.51974 0.52311 Eigenvalues --- 0.53039 0.53953 0.55633 0.58157 0.59850 Eigenvalues --- 0.66131 0.68681 1.30362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.76614487D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.20812 0.79188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A31 1.90260 0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16165 0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 -0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 -0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 0.00000 2.09612 A59 2.09351 -0.00000 -0.00000 0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 0.00000 2.08259 A65 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A66 2.10485 0.00000 -0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A69 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 -0.00000 -0.00000 0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 0.00000 2.09714 A77 2.12343 0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 -0.00000 0.00000 -0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 0.00000 2.05307 A83 2.15123 -0.00000 -0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11400 -0.00000 -0.00000 0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 -0.00000 0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 -0.00001 0.00000 -0.00001 1.23100 D6 -0.87995 -0.00000 -0.00001 0.00000 -0.00001 -0.87996 D7 -2.97661 0.00000 -0.00001 0.00000 -0.00001 -2.97661 D8 0.00204 -0.00000 0.00000 -0.00000 0.00000 0.00204 D9 3.11377 -0.00000 -0.00001 0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 -0.00000 0.00000 -0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 -0.00000 0.00000 -3.13770 D12 -3.11146 0.00000 0.00001 -0.00000 0.00000 -3.11145 D13 0.03727 0.00000 0.00001 -0.00000 0.00000 0.03728 D14 -1.57842 0.00000 -0.00000 0.00000 -0.00000 -1.57842 D15 2.56203 0.00000 -0.00001 0.00000 -0.00000 2.56203 D16 0.52064 -0.00000 -0.00001 0.00000 -0.00000 0.52064 D17 1.52652 -0.00000 -0.00001 0.00000 -0.00001 1.52652 D18 -0.61621 -0.00000 -0.00001 0.00000 -0.00001 -0.61622 D19 -2.65760 -0.00000 -0.00001 0.00000 -0.00001 -2.65761 D20 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D21 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 D22 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D23 -3.13600 -0.00000 -0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.426646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973890 7.928278 6.666804 2 9 0 -2.010747 10.807666 2.820749 3 9 0 2.349031 9.406367 -0.071941 4 8 0 1.087318 8.425783 4.448304 5 7 0 1.127518 11.186789 5.096719 6 7 0 2.119152 10.907698 5.972501 7 7 0 2.735312 12.582023 4.589406 8 7 0 -0.487344 7.382547 6.488940 9 7 0 3.761455 4.252682 11.999747 10 6 0 3.055863 11.767533 5.628256 11 6 0 1.517458 12.184110 4.282640 12 6 0 -0.104811 10.428555 5.106723 13 6 0 -0.056363 9.192573 4.169300 14 6 0 -1.346828 8.332251 4.367485 15 6 0 -1.354407 7.107834 3.441633 16 6 0 -1.471167 7.876926 5.798363 17 6 0 -2.190555 7.235661 8.031535 18 6 0 -0.870975 7.018653 7.765215 19 6 0 2.981962 4.723766 11.286242 20 6 0 0.123615 6.437370 8.684356 21 6 0 -0.112462 6.380361 10.061759 22 6 0 0.818396 5.817826 10.916928 23 6 0 2.013408 5.306393 10.402797 24 6 0 2.264296 5.366644 9.029853 25 6 0 1.324664 5.928357 8.182147 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168868 9.310354 1.952780 28 6 0 1.266869 9.753459 0.645392 29 6 0 0.295532 10.538309 0.050608 30 6 0 -0.817124 10.888794 0.804688 31 6 0 -0.912046 10.444201 2.109785 32 1 0 4.002383 11.814590 6.147867 33 1 0 0.888609 12.583488 3.500062 34 1 0 0.945325 8.005939 5.317361 35 1 0 -2.208099 8.961254 4.132520 36 1 0 -2.740496 7.011573 8.932618 37 1 0 -1.024823 6.794644 10.475521 38 1 0 0.629639 5.779464 11.983396 39 1 0 3.192143 4.971371 8.633048 40 1 0 1.514400 5.970780 7.116912 41 1 0 1.950865 8.701028 2.384548 42 1 0 0.412451 10.864222 -0.975670 43 1 0 -1.611964 11.500784 0.395474 44 1 0 -0.927150 11.085599 4.823350 45 1 0 -0.254344 10.104964 6.136239 46 1 0 -0.464693 6.500672 3.615425 47 1 0 -2.238529 6.494268 3.627271 48 1 0 -1.365799 7.414815 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900067 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233239 4.794380 0.000000 5 N 5.468510 3.895187 5.601522 2.836409 0.000000 6 N 5.941218 5.196115 6.232344 3.089945 1.352118 7 N 7.652967 5.366709 5.653508 4.473269 2.188389 8 N 2.551934 5.244790 7.428730 2.780665 4.360999 9 N 9.344258 12.670443 13.201555 9.032722 10.132683 10 C 7.223322 5.871455 6.210231 4.053981 2.082861 11 C 6.630878 4.059551 5.231610 3.786488 1.345149 12 C 4.113010 3.000332 5.821063 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701025 3.808548 5.598563 2.951677 5.053429 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320113 9.538664 5.000038 5.935837 18 C 2.540900 6.332727 8.802876 4.100831 5.337434 19 C 8.190255 11.558787 12.301857 8.003250 9.138919 20 C 3.985957 7.618193 9.510003 4.777723 6.036219 21 C 4.702077 8.696938 10.858523 6.093775 7.020749 22 C 6.074454 9.922231 11.660863 6.979746 7.924403 23 C 6.760552 10.195356 11.253558 6.785590 7.969839 24 C 6.291626 9.296972 9.958373 5.633311 7.115891 25 C 4.977299 7.979800 9.015312 4.498339 6.099987 26 C 5.268106 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648916 3.661567 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827863 3.614576 2.348014 4.942613 5.155188 30 C 6.912358 2.344316 3.604249 4.792626 4.721437 31 C 5.598883 1.358205 4.058528 3.679693 3.692294 32 H 8.002568 6.945599 6.871617 4.782273 3.124723 33 H 6.827747 3.467171 4.998613 4.269094 2.134750 34 H 4.145753 4.777144 5.742487 0.975546 3.193695 35 H 2.841844 2.273527 6.216353 3.353538 4.124200 36 H 2.455347 7.231721 10.616987 6.063103 6.863533 37 H 4.426094 8.698961 11.377739 6.591593 7.270146 38 H 6.772663 10.780006 12.705978 7.999380 8.770026 39 H 7.115432 9.742444 9.805960 5.820251 7.443098 40 H 4.917229 7.367438 8.011209 3.651151 5.606925 41 H 6.571764 4.508057 2.586576 2.254011 3.769985 42 H 8.859711 4.504208 2.586969 5.985058 6.122849 43 H 7.344878 2.553704 4.504946 5.759096 5.450235 44 H 4.190005 2.293870 6.125117 3.357583 2.075242 45 H 3.523548 3.817226 6.768094 2.732916 2.039728 46 H 4.200601 4.644566 5.473278 2.609305 5.166146 47 H 3.440335 4.394061 6.573447 3.932697 5.958969 48 H 4.593707 3.479810 4.883605 3.355284 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405333 0.000000 9 N 9.127656 11.195716 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877588 0.000000 11 C 2.201565 1.317425 5.651725 11.291449 2.085883 12 C 2.434166 3.601575 3.366752 10.030115 3.471991 13 C 3.305458 4.411157 2.973662 10.014697 4.294755 14 C 4.606736 5.896921 2.478149 10.049321 5.724893 15 C 5.736713 6.928920 3.180149 10.371367 6.778245 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024703 8.043382 2.302629 7.750567 7.337473 18 C 5.222964 7.351336 1.381473 6.858664 6.522155 19 C 8.198860 10.327665 6.489940 1.156987 9.035094 20 C 5.596442 7.832390 2.467079 5.385031 6.807971 21 C 6.496069 8.747403 3.729604 4.825977 7.662627 22 C 7.214300 9.458672 4.874463 3.504821 8.268938 23 C 7.142362 9.340849 5.087481 2.591568 8.101191 24 C 6.330225 8.485348 4.253426 3.507516 7.291696 25 C 5.505233 7.692138 2.874890 4.829069 6.604195 26 C 4.049405 4.385668 4.434310 11.357794 4.680796 27 C 4.428623 4.484346 5.199637 11.543098 4.807037 28 C 5.516950 5.070734 6.545650 12.860906 5.664445 29 C 6.207322 5.543463 7.212756 13.939285 6.343546 30 C 5.943766 5.459937 6.686796 13.796040 6.248121 31 C 4.931893 4.901227 5.360139 12.569323 5.465817 32 H 2.097562 2.150169 6.317989 9.564779 1.080791 33 H 3.230396 2.144058 6.154382 12.243375 3.145152 34 H 3.198013 4.967345 1.952884 8.165281 4.324422 35 H 5.089133 6.144593 3.317534 10.940726 6.149937 36 H 6.896250 8.937442 3.344529 7.700269 8.193641 37 H 6.861413 9.070762 4.065384 5.629680 8.054664 38 H 8.040416 10.265464 5.831515 3.484193 9.062634 39 H 6.593163 8.630281 4.893832 3.489312 7.432036 40 H 5.103779 7.182440 2.528718 5.642978 6.180174 41 H 4.215581 4.531984 4.952706 10.747933 4.598491 42 H 7.154844 6.270295 8.285656 14.942883 7.170456 43 H 6.736186 6.136526 7.440092 14.699244 7.017249 44 H 3.260698 3.963287 4.084141 10.962319 4.120352 45 H 2.510911 4.179301 2.755039 9.206334 3.738938 46 H 5.626183 6.940569 3.005879 9.654566 6.647227 47 H 6.630826 7.919947 3.470567 10.541483 7.735752 48 H 6.094848 6.952463 4.187735 11.337923 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231232 4.806185 4.827125 3.916586 4.667192 18 C 6.671947 4.391129 4.280201 3.673764 4.351439 19 C 10.336921 8.958753 8.936024 8.923496 9.275008 20 C 7.371765 5.364810 5.292378 4.938436 5.488189 21 C 8.350949 6.398461 6.529376 6.144777 6.774785 22 C 9.221282 7.474598 7.595038 7.342053 7.890833 23 C 9.219831 7.666277 7.631699 7.541352 7.940100 24 C 8.340961 6.828365 6.606676 6.600963 6.881494 25 C 7.374128 5.635017 5.353997 5.240918 5.571451 26 C 3.312535 2.514833 1.525451 2.537103 2.999977 27 C 3.715943 3.580501 2.535355 3.621631 3.665337 28 C 4.381830 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384549 4.384827 3.844026 4.417015 4.640884 31 C 3.694736 3.103790 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342245 2.648815 1.931197 2.502540 3.100599 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155219 5.767154 5.886470 4.952468 5.664047 37 H 8.594260 6.547956 6.815894 6.306824 7.048568 38 H 10.055314 8.333192 8.554531 8.271955 8.869201 39 H 8.588027 7.285995 6.949560 7.077626 7.224014 40 H 6.829244 5.151161 4.640653 4.617631 4.799023 41 H 3.990296 3.823663 2.730554 3.865594 3.818445 42 H 5.532899 6.119875 5.430001 6.168893 6.061749 43 H 5.036892 5.061329 4.689296 5.087905 5.351956 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732128 4.177778 46 H 6.056035 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453493 2.418334 25 C 4.158848 3.753464 2.486646 3.719285 1.397793 26 C 3.869797 6.254684 5.767533 10.307002 6.776830 27 C 4.879857 7.248540 6.572461 10.556402 7.393288 28 C 6.129545 8.535115 7.920948 11.893992 8.770884 29 C 6.575779 8.987953 8.559432 12.933109 9.559752 30 C 5.868211 8.213343 7.964284 12.739843 9.098864 31 C 4.528700 6.855394 6.612106 11.493217 7.768672 32 H 6.751822 7.928888 7.026125 8.816118 7.098810 33 H 5.744776 7.656027 7.228765 11.259750 8.076935 34 H 2.467273 4.218271 3.204008 7.109719 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821449 2.743446 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.672999 3.401125 40 H 3.779626 4.020342 2.684837 4.592614 2.146828 41 H 4.903425 7.154517 6.304343 9.804179 6.939061 42 H 7.639337 10.053448 9.635281 13.952135 10.629983 43 H 6.507179 8.765584 8.657462 13.625013 9.866912 44 H 3.397379 5.168236 5.019738 9.875376 6.133311 45 H 2.561049 3.946385 3.543883 8.121176 4.481852 46 H 2.769889 4.798003 4.201681 8.595247 5.103349 47 H 2.685931 4.466486 4.389506 9.436527 5.581851 48 H 3.436698 5.699862 5.407987 10.257084 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082100 9.041516 7.941086 6.731911 27 C 8.716777 9.626866 9.388703 8.175437 7.089936 28 C 10.096945 11.008851 10.748985 9.515156 8.452066 29 C 10.847955 11.858890 11.725693 10.547464 9.403866 30 C 10.320652 11.430094 11.458569 10.375096 9.144402 31 C 8.965936 10.097700 10.184763 9.151944 7.891090 32 H 7.860110 8.297162 8.026025 7.273431 6.779101 33 H 9.084976 10.039373 10.093019 9.195322 8.148793 34 H 5.125498 6.013244 5.855768 4.742168 3.559108 35 H 6.797689 8.066537 8.396161 7.543700 6.170767 36 H 2.929156 4.245967 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281448 9.077271 8.707455 7.441534 6.456933 42 H 11.924989 12.925355 12.764092 11.565603 10.443204 43 H 11.041028 12.202609 12.315045 11.278545 10.015389 44 H 7.088293 8.241848 8.554317 7.783729 6.553574 45 H 5.413178 6.510400 6.809736 6.096575 4.911522 46 H 6.457071 7.444767 7.323641 6.168422 4.938046 47 H 6.777593 7.933566 8.086889 7.122840 5.810636 48 H 7.837584 8.941632 8.944117 7.835843 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647899 6.481399 7.248876 7.254951 33 H 3.143350 3.631257 4.037485 4.053792 3.612001 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041555 4.089582 36 H 7.308624 8.323801 9.604948 10.027235 9.208444 37 H 8.336661 9.153043 10.518454 11.155142 10.503819 38 H 10.057358 10.647591 12.031169 12.851057 12.375858 39 H 8.167605 8.218661 9.506718 10.632000 10.600628 40 H 5.917608 6.159578 7.500033 8.501800 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957171 4.024982 45 H 3.460288 4.489796 5.708506 6.125770 5.418168 46 H 3.319374 3.650647 4.732866 5.439520 5.223032 47 H 4.010417 4.727010 5.639304 5.963913 5.412876 48 H 2.673591 3.195736 3.931869 4.243830 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953905 4.925418 0.000000 35 H 2.823179 7.125534 4.807305 3.501508 0.000000 36 H 7.853484 8.734428 8.586577 5.257768 5.208228 37 H 9.127844 8.318729 9.264392 5.652905 6.806468 38 H 11.028361 9.047184 10.877902 7.035117 8.933801 39 H 9.452470 7.325452 9.465629 5.024995 8.083101 40 H 7.139359 6.424890 7.563142 2.775626 5.630855 41 H 3.363095 5.297694 4.176872 3.177365 4.518861 42 H 3.383894 8.033405 4.818172 6.932241 6.048319 43 H 2.131928 8.044215 4.130809 6.555809 4.557423 44 H 2.788379 5.156168 2.700323 3.637927 2.575057 45 H 4.093896 4.587230 3.794582 2.552582 3.023263 46 H 4.244820 7.389570 6.232606 2.674054 3.059627 47 H 4.434444 8.579523 6.846443 3.908769 2.518377 48 H 3.076384 7.890699 5.746285 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317573 0.000000 38 H 4.709899 2.457950 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829092 10.120230 7.382063 5.480878 42 H 11.088649 12.237524 13.922619 11.609471 9.521026 43 H 9.711304 11.140011 13.116334 11.557262 9.248396 44 H 6.063991 7.097103 9.046817 8.298563 6.114161 45 H 4.854869 5.511917 7.326706 6.668291 4.602353 46 H 5.806276 6.889201 8.469985 6.394353 4.056847 47 H 5.354090 6.961454 8.863529 7.541168 5.151321 48 H 6.693229 8.111948 9.929903 8.103374 5.716810 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955852 4.499715 0.000000 45 H 4.572655 7.183337 6.061999 1.771437 0.000000 46 H 3.491639 6.394380 6.056850 4.763875 4.403370 47 H 4.895424 6.878318 5.991853 4.922463 4.823799 48 H 3.557346 5.139908 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935191323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000009 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000000483 -0.000000506 2 9 0.000000134 0.000000086 -0.000000001 3 9 0.000000595 0.000000846 0.000000354 4 8 0.000000095 0.000000155 0.000000111 5 7 -0.000000232 0.000000245 0.000000229 6 7 -0.000000164 -0.000000003 0.000000694 7 7 -0.000000512 0.000000275 0.000000711 8 7 -0.000000048 -0.000000174 -0.000000308 9 7 -0.000000433 -0.000000435 -0.000000104 10 6 -0.000000314 0.000000238 0.000000714 11 6 -0.000000053 0.000000391 0.000000546 12 6 -0.000000268 -0.000000122 0.000000167 13 6 0.000000130 0.000000150 0.000000030 14 6 0.000000190 -0.000000021 -0.000000170 15 6 0.000000403 0.000000097 -0.000000371 16 6 0.000000009 -0.000000188 -0.000000319 17 6 -0.000000277 -0.000000529 -0.000000443 18 6 -0.000000165 -0.000000379 -0.000000331 19 6 -0.000000375 -0.000000457 -0.000000134 20 6 -0.000000217 -0.000000402 -0.000000264 21 6 -0.000000339 -0.000000626 -0.000000205 22 6 -0.000000310 -0.000000648 -0.000000314 23 6 -0.000000384 -0.000000387 -0.000000158 24 6 -0.000000165 -0.000000250 -0.000000037 25 6 -0.000000016 -0.000000273 -0.000000202 26 6 0.000000191 0.000000317 0.000000122 27 6 0.000000391 0.000000480 0.000000176 28 6 0.000000474 0.000000660 0.000000250 29 6 0.000000487 0.000000651 0.000000225 30 6 0.000000371 0.000000439 0.000000143 31 6 0.000000225 0.000000289 0.000000070 32 1 -0.000000385 0.000000259 0.000000856 33 1 -0.000000087 0.000000231 0.000000616 34 1 0.000000085 0.000000082 -0.000000006 35 1 0.000000118 -0.000000066 -0.000000279 36 1 -0.000000279 -0.000000706 -0.000000539 37 1 -0.000000479 -0.000000691 -0.000000384 38 1 -0.000000546 -0.000000735 -0.000000327 39 1 -0.000000077 -0.000000110 -0.000000071 40 1 0.000000018 -0.000000079 -0.000000195 41 1 0.000000362 0.000000517 0.000000218 42 1 0.000000575 0.000000767 0.000000296 43 1 0.000000351 0.000000414 0.000000114 44 1 -0.000000143 -0.000000028 0.000000135 45 1 -0.000000216 -0.000000122 0.000000139 46 1 0.000000411 0.000000149 -0.000000342 47 1 0.000000403 -0.000000032 -0.000000558 48 1 0.000000487 0.000000207 -0.000000348 ------------------------------------------------------------------- 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 0.000000218 RMS 0.000000029 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= -5.00D-11 DEPred=-6.43D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00276 0.00335 0.00381 0.00781 Eigenvalues --- 0.00985 0.01029 0.01349 0.01382 0.01647 Eigenvalues --- 0.01821 0.01907 0.02013 0.02119 0.02128 Eigenvalues --- 0.02176 0.02189 0.02216 0.02220 0.02226 Eigenvalues --- 0.02231 0.02237 0.02247 0.02263 0.02265 Eigenvalues --- 0.02283 0.02289 0.02304 0.02305 0.02331 Eigenvalues --- 0.02473 0.02513 0.02555 0.03292 0.04249 Eigenvalues --- 0.04705 0.04991 0.05108 0.05413 0.05547 Eigenvalues --- 0.05628 0.05957 0.06596 0.06762 0.06950 Eigenvalues --- 0.07196 0.08315 0.08930 0.09485 0.12633 Eigenvalues --- 0.15377 0.15437 0.15845 0.15943 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16022 0.16033 0.16503 0.17281 0.17540 Eigenvalues --- 0.18996 0.19280 0.20916 0.21935 0.22030 Eigenvalues --- 0.22553 0.23001 0.23186 0.23517 0.23767 Eigenvalues --- 0.24025 0.24627 0.24867 0.24983 0.25012 Eigenvalues --- 0.25105 0.25276 0.25624 0.25840 0.26371 Eigenvalues --- 0.27704 0.29155 0.29538 0.30408 0.31083 Eigenvalues --- 0.32834 0.33709 0.34208 0.34583 0.34663 Eigenvalues --- 0.34726 0.34935 0.34983 0.35176 0.35465 Eigenvalues --- 0.35533 0.35563 0.35586 0.35592 0.35649 Eigenvalues --- 0.35799 0.35942 0.36082 0.36267 0.37378 Eigenvalues --- 0.39413 0.39550 0.40210 0.42310 0.42772 Eigenvalues --- 0.43398 0.43865 0.45704 0.46095 0.46621 Eigenvalues --- 0.47064 0.47264 0.47411 0.47863 0.48223 Eigenvalues --- 0.48429 0.48898 0.50055 0.51982 0.52258 Eigenvalues --- 0.53048 0.53965 0.55478 0.58369 0.59777 Eigenvalues --- 0.65453 0.69030 1.29763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.09472996D-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: 0.93961 0.06039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 -0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -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 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.900220D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928270 6.666801 2 9 0 -2.010746 10.807669 2.820753 3 9 0 2.349029 9.406367 -0.071942 4 8 0 1.087318 8.425781 4.448303 5 7 0 1.127519 11.186788 5.096721 6 7 0 2.119153 10.907696 5.972502 7 7 0 2.735312 12.582022 4.589408 8 7 0 -0.487345 7.382546 6.488939 9 7 0 3.761457 4.252690 11.999750 10 6 0 3.055864 11.767532 5.628258 11 6 0 1.517459 12.184108 4.282642 12 6 0 -0.104811 10.428553 5.106724 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346828 8.332250 4.367484 15 6 0 -1.354407 7.107835 3.441630 16 6 0 -1.471167 7.876924 5.798361 17 6 0 -2.190557 7.235654 8.031531 18 6 0 -0.870976 7.018650 7.765213 19 6 0 2.981963 4.723772 11.286244 20 6 0 0.123614 6.437369 8.684355 21 6 0 -0.112460 6.380368 10.061758 22 6 0 0.818399 5.817835 10.916929 23 6 0 2.013409 5.306397 10.402798 24 6 0 2.264294 5.366640 9.029853 25 6 0 1.324661 5.928351 8.182146 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168867 9.310354 1.952779 28 6 0 1.266867 9.753460 0.645392 29 6 0 0.295531 10.538312 0.050609 30 6 0 -0.817124 10.888798 0.804691 31 6 0 -0.912045 10.444203 2.109787 32 1 0 4.002384 11.814588 6.147869 33 1 0 0.888609 12.583486 3.500063 34 1 0 0.945325 8.005937 5.317359 35 1 0 -2.208099 8.961254 4.132519 36 1 0 -2.740499 7.011564 8.932614 37 1 0 -1.024819 6.794656 10.475521 38 1 0 0.629644 5.779480 11.983397 39 1 0 3.192139 4.971364 8.633048 40 1 0 1.514395 5.970769 7.116910 41 1 0 1.950864 8.701026 2.384546 42 1 0 0.412450 10.864226 -0.975668 43 1 0 -1.611963 11.500790 0.395478 44 1 0 -0.927149 11.085597 4.823353 45 1 0 -0.254342 10.104961 6.136240 46 1 0 -0.464693 6.500672 3.615422 47 1 0 -2.238530 6.494268 3.627268 48 1 0 -1.365799 7.414817 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900069 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468514 3.895185 5.601523 2.836410 0.000000 6 N 5.941223 5.196113 6.232347 3.089947 1.352118 7 N 7.652971 5.366706 5.653510 4.473269 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360998 9 N 9.344257 12.670440 13.201556 9.032721 10.132677 10 C 7.223327 5.871452 6.210233 4.053982 2.082861 11 C 6.630882 4.059548 5.231611 3.786488 1.345149 12 C 4.113013 3.000331 5.821064 2.421938 1.446947 13 C 4.043259 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701023 3.808549 5.598561 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266224 17 C 1.719250 6.320114 9.538664 5.000039 5.935840 18 C 2.540900 6.332726 8.802876 4.100831 5.337434 19 C 8.190255 11.558784 12.301858 8.003249 9.138913 20 C 3.985957 7.618192 9.510003 4.777723 6.036217 21 C 4.702077 8.696933 10.858521 6.093772 7.020742 22 C 6.074454 9.922226 11.660861 6.979744 7.924395 23 C 6.760552 10.195353 11.253559 6.785589 7.969834 24 C 6.291625 9.296972 9.958376 5.633313 7.115891 25 C 4.977299 7.979801 9.015315 4.498341 6.099989 26 C 5.268107 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827863 3.614576 2.348014 4.942613 5.155188 30 C 6.912359 2.344316 3.604249 4.792626 4.721435 31 C 5.598884 1.358205 4.058528 3.679693 3.692293 32 H 8.002573 6.945597 6.871620 4.782275 3.124723 33 H 6.827750 3.467167 4.998613 4.269093 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193695 35 H 2.841844 2.273527 6.216352 3.353538 4.124200 36 H 2.455348 7.231722 10.616986 6.063104 6.863536 37 H 4.426095 8.698954 11.377736 6.591589 7.270135 38 H 6.772663 10.780000 12.705975 7.999376 8.770015 39 H 7.115431 9.742446 9.805965 5.820254 7.443102 40 H 4.917228 7.367442 8.011214 3.651157 5.606933 41 H 6.571763 4.508057 2.586576 2.254011 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122849 43 H 7.344878 2.553704 4.504946 5.759096 5.450233 44 H 4.190008 2.293869 6.125118 3.357583 2.075242 45 H 3.523553 3.817225 6.768095 2.732916 2.039728 46 H 4.200598 4.644567 5.473276 2.609305 5.166146 47 H 3.440331 4.394062 6.573444 3.932696 5.958969 48 H 4.593705 3.479812 4.883602 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405332 0.000000 9 N 9.127649 11.195709 7.630029 0.000000 10 C 1.317289 1.358439 5.702911 9.877581 0.000000 11 C 2.201566 1.317425 5.651723 11.291442 2.085883 12 C 2.434166 3.601575 3.366750 10.030110 3.471991 13 C 3.305458 4.411157 2.973662 10.014695 4.294756 14 C 4.606737 5.896921 2.478149 10.049321 5.724894 15 C 5.736714 6.928919 3.180150 10.371370 6.778246 16 C 4.701734 6.426040 1.299698 8.886655 5.971581 17 C 6.024706 8.043385 2.302629 7.750567 7.337477 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198854 10.327659 6.489939 1.156987 9.035088 20 C 5.596440 7.832389 2.467079 5.385031 6.807969 21 C 6.496061 8.747396 3.729603 4.825976 7.662619 22 C 7.214292 9.458663 4.874463 3.504820 8.268929 23 C 7.142357 9.340844 5.087481 2.591568 8.101186 24 C 6.330226 8.485349 4.253426 3.507516 7.291697 25 C 5.505236 7.692142 2.874891 4.829069 6.604199 26 C 4.049405 4.385668 4.434310 11.357792 4.680796 27 C 4.428625 4.484347 5.199637 11.543097 4.807039 28 C 5.516952 5.070735 6.545650 12.860905 5.664446 29 C 6.207323 5.543462 7.212756 13.939284 6.343546 30 C 5.943766 5.459935 6.686795 13.796038 6.248120 31 C 4.931892 4.901225 5.360139 12.569320 5.465816 32 H 2.097562 2.150169 6.317989 9.564772 1.080791 33 H 3.230396 2.144058 6.154380 12.243368 3.145152 34 H 3.198014 4.967346 1.952884 8.165280 4.324423 35 H 5.089133 6.144592 3.317533 10.940726 6.149937 36 H 6.896254 8.937446 3.344529 7.700268 8.193645 37 H 6.861402 9.070751 4.065382 5.629680 8.054652 38 H 8.040404 10.265451 5.831514 3.484193 9.062621 39 H 6.593167 8.630286 4.893834 3.489311 7.432041 40 H 5.103789 7.182449 2.528721 5.642978 6.180184 41 H 4.215584 4.531987 4.952705 10.747934 4.598495 42 H 7.154844 6.270294 8.285655 14.942882 7.170456 43 H 6.736185 6.136523 7.440092 14.699242 7.017246 44 H 3.260698 3.963287 4.084139 10.962313 4.120352 45 H 2.510911 4.179301 2.755036 9.206327 3.738937 46 H 5.626184 6.940569 3.005880 9.654570 6.647228 47 H 6.630827 7.919947 3.470569 10.541488 7.735753 48 H 6.094848 6.952462 4.187736 11.337926 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800848 2.546285 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231234 4.806187 4.827126 3.916586 4.667192 18 C 6.671947 4.391128 4.280201 3.673764 4.351440 19 C 10.336916 8.958748 8.936022 8.923496 9.275011 20 C 7.371763 5.364808 5.292377 4.938436 5.488190 21 C 8.350941 6.398454 6.529372 6.144776 6.774787 22 C 9.221273 7.474591 7.595035 7.342052 7.890835 23 C 9.219826 7.666272 7.631698 7.541352 7.940102 24 C 8.340962 6.828364 6.606677 6.600964 6.881496 25 C 7.374131 5.635018 5.353999 5.240919 5.571452 26 C 3.312534 2.514834 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657184 29 C 4.702324 5.073128 4.347236 5.118541 5.097990 30 C 4.384546 4.384827 3.844026 4.417014 4.640884 31 C 3.694734 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583175 4.880841 5.917542 34 H 4.342245 2.648815 1.931197 2.502540 3.100599 35 H 4.928397 2.743330 2.164447 1.092082 2.154363 36 H 8.155222 5.767156 5.886471 4.952468 5.664046 37 H 8.594249 6.547946 6.815888 6.306822 7.048569 38 H 10.055303 8.333182 8.554526 8.271953 8.869203 39 H 8.588031 7.285997 6.949562 7.077628 7.224016 40 H 6.829251 5.151166 4.640658 4.617633 4.799024 41 H 3.990297 3.823664 2.730554 3.865593 3.818442 42 H 5.532898 6.119875 5.430001 6.168892 6.061748 43 H 5.036889 5.061329 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732129 4.177778 46 H 6.056035 4.216841 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453493 2.418334 25 C 4.158849 3.753463 2.486646 3.719285 1.397793 26 C 3.869796 6.254684 5.767533 10.307000 6.776829 27 C 4.879857 7.248540 6.572461 10.556402 7.393288 28 C 6.129544 8.535115 7.920948 11.893992 8.770884 29 C 6.575779 8.987953 8.559432 12.933108 9.559752 30 C 5.868211 8.213343 7.964283 12.739842 9.098863 31 C 4.528700 6.855395 6.612106 11.493215 7.768671 32 H 6.751824 7.928892 7.026127 8.816112 7.098810 33 H 5.744776 7.656028 7.228764 11.259744 8.076933 34 H 2.467274 4.218272 3.204008 7.109717 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.672999 3.401125 40 H 3.779627 4.020340 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639336 10.053448 9.635281 13.952135 10.629983 43 H 6.507179 8.765584 8.657461 13.625011 9.866911 44 H 3.397378 5.168236 5.019736 9.875370 6.133307 45 H 2.561050 3.946388 3.543882 8.121170 4.481848 46 H 2.769888 4.798002 4.201682 8.595250 5.103351 47 H 2.685931 4.466486 4.389507 9.436531 5.581854 48 H 3.436698 5.699861 5.407987 10.257086 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082097 9.041514 7.941088 6.731913 27 C 8.716775 9.626863 9.388703 8.175440 7.089939 28 C 10.096943 11.008849 10.748985 9.515158 8.452069 29 C 10.847952 11.858887 11.725692 10.547466 9.403869 30 C 10.320649 11.430090 11.458568 10.375098 9.144404 31 C 8.965932 10.097696 10.184762 9.151945 7.891092 32 H 7.860103 8.297153 8.026020 7.273433 6.779106 33 H 9.084968 10.039365 10.093015 9.195322 8.148795 34 H 5.125495 6.013242 5.855767 4.742170 3.559110 35 H 6.797688 8.066535 8.396160 7.543701 6.170768 36 H 2.929158 4.245969 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281446 9.077270 8.707456 7.441537 6.456936 42 H 11.924986 12.925352 12.764092 11.565606 10.443206 43 H 11.041024 12.202605 12.315043 11.278546 10.015390 44 H 7.088285 8.241840 8.554311 7.783728 6.553574 45 H 5.413170 6.510392 6.809730 6.096573 4.911522 46 H 6.457073 7.444770 7.323644 6.168425 4.938047 47 H 6.777597 7.933571 8.086893 7.122843 5.810638 48 H 7.837586 8.941634 8.944120 7.835845 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481401 7.248877 7.254949 33 H 3.143348 3.631257 4.037484 4.053790 3.611997 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308625 8.323801 9.604948 10.027235 9.208444 37 H 8.336656 9.153039 10.518450 11.155137 10.503813 38 H 10.057353 10.647588 12.031165 12.851052 12.375853 39 H 8.167608 8.218665 9.506722 10.632004 10.600632 40 H 5.917613 6.159584 7.500038 8.501805 8.334693 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957172 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319373 3.650646 4.732865 5.439519 5.223032 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195733 3.931866 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953906 4.925418 0.000000 35 H 2.823178 7.125535 4.807303 3.501508 0.000000 36 H 7.853485 8.734433 8.586579 5.257769 5.208229 37 H 9.127837 8.318717 9.264382 5.652902 6.806465 38 H 11.028356 9.047171 10.877891 7.035113 8.933799 39 H 9.452473 7.325458 9.465632 5.024997 8.083103 40 H 7.139364 6.424901 7.563149 2.775632 5.630858 41 H 3.363095 5.297698 4.176872 3.177366 4.518860 42 H 3.383894 8.033405 4.818170 6.932242 6.048318 43 H 2.131928 8.044213 4.130805 6.555810 4.557422 44 H 2.788379 5.156168 2.700324 3.637927 2.575056 45 H 4.093896 4.587230 3.794582 2.552581 3.023264 46 H 4.244820 7.389572 6.232605 2.674054 3.059627 47 H 4.434444 8.579524 6.846441 3.908770 2.518377 48 H 3.076384 7.890699 5.746282 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829089 10.120227 7.382068 5.480883 42 H 11.088649 12.237519 13.922614 11.609476 9.521031 43 H 9.711304 11.140005 13.116328 11.557265 9.248400 44 H 6.063992 7.097092 9.046807 8.298564 6.114165 45 H 4.854872 5.511906 7.326695 6.668291 4.602357 46 H 5.806275 6.889204 8.469988 6.394355 4.056847 47 H 5.354088 6.961458 8.863534 7.541170 5.151321 48 H 6.693228 8.111949 9.929905 8.103376 5.716811 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499715 0.000000 45 H 4.572656 7.183338 6.061999 1.771437 0.000000 46 H 3.491637 6.394380 6.056851 4.763875 4.403370 47 H 4.895422 6.878317 5.991854 4.922463 4.823800 48 H 3.557342 5.139907 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935599568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000008 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2263 1390. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000000437 -0.000000473 2 9 0.000000110 0.000000081 -0.000000032 3 9 0.000000613 0.000000861 0.000000368 4 8 0.000000158 0.000000204 0.000000070 5 7 -0.000000365 0.000000157 0.000000246 6 7 -0.000000121 0.000000047 0.000000709 7 7 -0.000000446 0.000000219 0.000000783 8 7 0.000000002 -0.000000184 -0.000000399 9 7 -0.000000399 -0.000000507 -0.000000074 10 6 -0.000000288 0.000000320 0.000000627 11 6 0.000000045 0.000000413 0.000000584 12 6 -0.000000231 -0.000000116 0.000000152 13 6 0.000000105 0.000000113 0.000000042 14 6 0.000000143 -0.000000043 -0.000000175 15 6 0.000000369 0.000000078 -0.000000371 16 6 -0.000000049 -0.000000222 -0.000000309 17 6 -0.000000298 -0.000000466 -0.000000467 18 6 -0.000000208 -0.000000411 -0.000000284 19 6 -0.000000569 -0.000000291 -0.000000317 20 6 -0.000000224 -0.000000370 -0.000000298 21 6 -0.000000345 -0.000000687 -0.000000089 22 6 -0.000000232 -0.000000757 -0.000000369 23 6 -0.000000320 -0.000000437 -0.000000127 24 6 -0.000000129 -0.000000221 0.000000141 25 6 0.000000109 -0.000000247 -0.000000211 26 6 0.000000208 0.000000330 0.000000103 27 6 0.000000387 0.000000510 0.000000197 28 6 0.000000481 0.000000660 0.000000242 29 6 0.000000455 0.000000638 0.000000242 30 6 0.000000357 0.000000413 0.000000143 31 6 0.000000236 0.000000299 0.000000052 32 1 -0.000000414 0.000000245 0.000000844 33 1 -0.000000139 0.000000248 0.000000577 34 1 0.000000068 0.000000078 0.000000036 35 1 0.000000134 -0.000000085 -0.000000262 36 1 -0.000000287 -0.000000698 -0.000000534 37 1 -0.000000521 -0.000000749 -0.000000395 38 1 -0.000000596 -0.000000783 -0.000000362 39 1 -0.000000085 -0.000000044 -0.000000083 40 1 0.000000039 -0.000000027 -0.000000204 41 1 0.000000377 0.000000524 0.000000234 42 1 0.000000580 0.000000766 0.000000291 43 1 0.000000350 0.000000407 0.000000111 44 1 -0.000000156 -0.000000023 0.000000134 45 1 -0.000000230 -0.000000132 0.000000150 46 1 0.000000418 0.000000144 -0.000000342 47 1 0.000000424 -0.000000021 -0.000000560 48 1 0.000000481 0.000000198 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 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 0.000000402 RMS 0.000000080 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 Trust test= 0.00D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00097 0.00257 0.00320 0.00362 0.00786 Eigenvalues --- 0.00987 0.01031 0.01335 0.01524 0.01657 Eigenvalues --- 0.01820 0.01917 0.02021 0.02119 0.02127 Eigenvalues --- 0.02176 0.02189 0.02214 0.02220 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02285 0.02294 0.02306 0.02316 0.02330 Eigenvalues --- 0.02500 0.02516 0.02564 0.03296 0.04342 Eigenvalues --- 0.04727 0.05114 0.05120 0.05452 0.05583 Eigenvalues --- 0.05647 0.05960 0.06633 0.06900 0.06955 Eigenvalues --- 0.07203 0.08313 0.08954 0.09557 0.12708 Eigenvalues --- 0.15471 0.15621 0.15823 0.15977 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16024 0.16065 0.16586 0.17256 0.17538 Eigenvalues --- 0.19246 0.19358 0.20946 0.22037 0.22230 Eigenvalues --- 0.22690 0.22987 0.23244 0.23545 0.23875 Eigenvalues --- 0.24089 0.24629 0.24882 0.24984 0.25013 Eigenvalues --- 0.25107 0.25393 0.25852 0.25880 0.26619 Eigenvalues --- 0.27943 0.29265 0.29543 0.30496 0.31095 Eigenvalues --- 0.32875 0.34135 0.34294 0.34591 0.34711 Eigenvalues --- 0.34729 0.34944 0.35070 0.35251 0.35466 Eigenvalues --- 0.35533 0.35567 0.35589 0.35623 0.35653 Eigenvalues --- 0.35839 0.35973 0.36098 0.36391 0.37720 Eigenvalues --- 0.39539 0.39676 0.40523 0.42414 0.42773 Eigenvalues --- 0.43420 0.44047 0.46084 0.46139 0.46628 Eigenvalues --- 0.47067 0.47280 0.47446 0.47954 0.48307 Eigenvalues --- 0.48508 0.49095 0.50249 0.52003 0.52286 Eigenvalues --- 0.53063 0.53985 0.55540 0.58996 0.59911 Eigenvalues --- 0.66128 0.70341 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.67376804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.10039 0.89961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 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D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.266201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928280 6.666805 2 9 0 -2.010746 10.807666 2.820750 3 9 0 2.349032 9.406366 -0.071941 4 8 0 1.087319 8.425783 4.448305 5 7 0 1.127517 11.186791 5.096718 6 7 0 2.119153 10.907702 5.972498 7 7 0 2.735308 12.582029 4.589402 8 7 0 -0.487344 7.382547 6.488941 9 7 0 3.761453 4.252677 11.999746 10 6 0 3.055862 11.767539 5.628252 11 6 0 1.517454 12.184113 4.282639 12 6 0 -0.104811 10.428555 5.106723 13 6 0 -0.056362 9.192573 4.169301 14 6 0 -1.346827 8.332251 4.367485 15 6 0 -1.354406 7.107834 3.441634 16 6 0 -1.471166 7.876927 5.798363 17 6 0 -2.190555 7.235662 8.031535 18 6 0 -0.870975 7.018653 7.765215 19 6 0 2.981961 4.723762 11.286242 20 6 0 0.123615 6.437369 8.684356 21 6 0 -0.112462 6.380361 10.061759 22 6 0 0.818396 5.817825 10.916929 23 6 0 2.013407 5.306390 10.402797 24 6 0 2.264294 5.366640 9.029853 25 6 0 1.324663 5.928354 8.182147 26 6 0 0.058726 9.653788 2.719805 27 6 0 1.168869 9.310354 1.952780 28 6 0 1.266869 9.753458 0.645392 29 6 0 0.295533 10.538308 0.050608 30 6 0 -0.817124 10.888794 0.804689 31 6 0 -0.912045 10.444201 2.109785 32 1 0 4.002383 11.814597 6.147862 33 1 0 0.888604 12.583490 3.500061 34 1 0 0.945325 8.005939 5.317361 35 1 0 -2.208098 8.961254 4.132520 36 1 0 -2.740496 7.011575 8.932618 37 1 0 -1.024822 6.794646 10.475522 38 1 0 0.629640 5.779464 11.983396 39 1 0 3.192140 4.971366 8.633047 40 1 0 1.514398 5.970777 7.116912 41 1 0 1.950866 8.701027 2.384548 42 1 0 0.412451 10.864221 -0.975670 43 1 0 -1.611963 11.500784 0.395474 44 1 0 -0.927151 11.085598 4.823352 45 1 0 -0.254342 10.104964 6.136240 46 1 0 -0.464691 6.500672 3.615426 47 1 0 -2.238528 6.494267 3.627272 48 1 0 -1.365797 7.414815 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900066 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233239 4.794380 0.000000 5 N 5.468511 3.895185 5.601521 2.836411 0.000000 6 N 5.941220 5.196113 6.232342 3.089947 1.352118 7 N 7.652967 5.366705 5.653509 4.473271 2.188389 8 N 2.551934 5.244789 7.428730 2.780665 4.361002 9 N 9.344258 12.670444 13.201556 9.032723 10.132688 10 C 7.223324 5.871452 6.210229 4.053983 2.082861 11 C 6.630877 4.059547 5.231611 3.786490 1.345149 12 C 4.113009 3.000331 5.821063 2.421938 1.446947 13 C 4.043257 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701025 3.808548 5.598562 2.951676 5.053429 16 C 1.736377 4.212667 7.168930 2.944443 4.266224 17 C 1.719250 6.320113 9.538665 5.000038 5.935838 18 C 2.540900 6.332727 8.802876 4.100832 5.337436 19 C 8.190255 11.558787 12.301857 8.003250 9.138923 20 C 3.985957 7.618193 9.510003 4.777724 6.036222 21 C 4.702077 8.696938 10.858523 6.093775 7.020752 22 C 6.074455 9.922231 11.660863 6.979746 7.924406 23 C 6.760552 10.195356 11.253559 6.785590 7.969843 24 C 6.291626 9.296972 9.958374 5.633312 7.115896 25 C 4.977299 7.979801 9.015313 4.498340 6.099992 26 C 5.268106 2.371569 3.619470 2.356631 3.023595 27 C 6.426087 3.620120 2.345527 2.648916 3.661567 28 C 7.587669 4.072628 1.343918 4.032010 4.678479 29 C 7.827862 3.614576 2.348014 4.942613 5.155187 30 C 6.912357 2.344316 3.604249 4.792626 4.721434 31 C 5.598883 1.358205 4.058528 3.679693 3.692292 32 H 8.002571 6.945596 6.871615 4.782276 3.124723 33 H 6.827745 3.467166 4.998616 4.269096 2.134750 34 H 4.145753 4.777144 5.742487 0.975546 3.193697 35 H 2.841844 2.273527 6.216353 3.353538 4.124200 36 H 2.455347 7.231720 10.616987 6.063103 6.863534 37 H 4.426095 8.698961 11.377739 6.591593 7.270147 38 H 6.772663 10.780006 12.705978 7.999380 8.770029 39 H 7.115431 9.742445 9.805961 5.820252 7.443104 40 H 4.917228 7.367438 8.011210 3.651152 5.606930 41 H 6.571763 4.508057 2.586576 2.254011 3.769986 42 H 8.859710 4.504208 2.586969 5.985058 6.122848 43 H 7.344877 2.553704 4.504946 5.759096 5.450233 44 H 4.190002 2.293870 6.125118 3.357583 2.075242 45 H 3.523549 3.817227 6.768094 2.732916 2.039728 46 H 4.200601 4.644566 5.473278 2.609305 5.166146 47 H 3.440335 4.394061 6.573446 3.932696 5.958969 48 H 4.593707 3.479811 4.883604 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414437 6.405337 0.000000 9 N 9.127663 11.195726 7.630029 0.000000 10 C 1.317289 1.358439 5.702916 9.877599 0.000000 11 C 2.201566 1.317425 5.651727 11.291455 2.085883 12 C 2.434166 3.601575 3.366752 10.030116 3.471992 13 C 3.305458 4.411157 2.973663 10.014698 4.294756 14 C 4.606738 5.896921 2.478148 10.049321 5.724894 15 C 5.736714 6.928920 3.180148 10.371366 6.778246 16 C 4.701735 6.426040 1.299698 8.886655 5.971582 17 C 6.024707 8.043384 2.302629 7.750567 7.337477 18 C 5.222968 7.351340 1.381473 6.858664 6.522160 19 C 8.198867 10.327674 6.489939 1.156987 9.035104 20 C 5.596447 7.832396 2.467079 5.385031 6.807978 21 C 6.496074 8.747408 3.729604 4.825976 7.662633 22 C 7.214306 9.458678 4.874463 3.504820 8.268945 23 C 7.142369 9.340857 5.087481 2.591568 8.101200 24 C 6.330233 8.485357 4.253426 3.507516 7.291706 25 C 5.505240 7.692146 2.874890 4.829069 6.604204 26 C 4.049404 4.385667 4.434310 11.357794 4.680794 27 C 4.428622 4.484346 5.199637 11.543098 4.807036 28 C 5.516949 5.070734 6.545651 12.860906 5.664443 29 C 6.207320 5.543460 7.212756 13.939285 6.343543 30 C 5.943764 5.459933 6.686796 13.796040 6.248118 31 C 4.931891 4.901224 5.360139 12.569323 5.465814 32 H 2.097562 2.150169 6.317994 9.564792 1.080791 33 H 3.230396 2.144058 6.154383 12.243380 3.145152 34 H 3.198016 4.967349 1.952884 8.165281 4.324426 35 H 5.089134 6.144592 3.317534 10.940726 6.149937 36 H 6.896254 8.937444 3.344529 7.700269 8.193644 37 H 6.861417 9.070765 4.065384 5.629680 8.054668 38 H 8.040421 10.265469 5.831515 3.484193 9.062640 39 H 6.593171 8.630292 4.893832 3.489311 7.432048 40 H 5.103787 7.182449 2.528718 5.642978 6.180184 41 H 4.215580 4.531987 4.952706 10.747934 4.598492 42 H 7.154842 6.270292 8.285656 14.942883 7.170453 43 H 6.736184 6.136521 7.440092 14.699244 7.017244 44 H 3.260698 3.963286 4.084140 10.962320 4.120352 45 H 2.510912 4.179301 2.755040 9.206334 3.738938 46 H 5.626185 6.940571 3.005878 9.654564 6.647229 47 H 6.630827 7.919948 3.470567 10.541481 7.735754 48 H 6.094848 6.952462 4.187734 11.337921 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975920 2.527141 1.506716 2.481796 17 C 7.231232 4.806185 4.827125 3.916586 4.667192 18 C 6.671949 4.391129 4.280201 3.673764 4.351438 19 C 10.336928 8.958754 8.936024 8.923496 9.275007 20 C 7.371768 5.364811 5.292378 4.938436 5.488188 21 C 8.350952 6.398462 6.529376 6.144777 6.774785 22 C 9.221286 7.474599 7.595039 7.342053 7.890832 23 C 9.219836 7.666278 7.631700 7.541352 7.940098 24 C 8.340968 6.828366 6.606677 6.600963 6.881492 25 C 7.374134 5.635018 5.353998 5.240918 5.571449 26 C 3.312534 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580501 2.535355 3.621631 3.665337 28 C 4.381830 4.716009 3.805715 4.764999 4.657185 29 C 4.702323 5.073128 4.347236 5.118541 5.097990 30 C 4.384545 4.384827 3.844026 4.417014 4.640884 31 C 3.694733 3.103790 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626502 7.627088 33 H 1.080455 2.865655 3.583176 4.880841 5.917542 34 H 4.342249 2.648816 1.931197 2.502540 3.100598 35 H 4.928397 2.743330 2.164447 1.092082 2.154363 36 H 8.155220 5.767154 5.886470 4.952468 5.664047 37 H 8.594262 6.547955 6.815893 6.306824 7.048568 38 H 10.055317 8.333192 8.554531 8.271955 8.869200 39 H 8.588035 7.285997 6.949560 7.077626 7.224012 40 H 6.829250 5.151163 4.640654 4.617631 4.799021 41 H 3.990298 3.823663 2.730554 3.865594 3.818444 42 H 5.532897 6.119875 5.430001 6.168893 6.061748 43 H 5.036888 5.061329 4.689296 5.087904 5.351956 44 H 2.734081 1.090068 2.183941 2.822209 4.232528 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718298 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453493 2.418334 25 C 4.158848 3.753464 2.486646 3.719285 1.397793 26 C 3.869796 6.254684 5.767533 10.307002 6.776830 27 C 4.879857 7.248540 6.572462 10.556402 7.393288 28 C 6.129545 8.535115 7.920948 11.893993 8.770885 29 C 6.575779 8.987953 8.559432 12.933109 9.559752 30 C 5.868211 8.213342 7.964284 12.739843 9.098864 31 C 4.528699 6.855394 6.612106 11.493218 7.768672 32 H 6.751825 7.928893 7.026132 8.816131 7.098819 33 H 5.744775 7.656026 7.228766 11.259755 8.076937 34 H 2.467273 4.218271 3.204008 7.109719 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821449 2.743447 2.723897 4.582590 2.157506 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.672999 3.401125 40 H 3.779626 4.020342 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639336 10.053448 9.635281 13.952136 10.629983 43 H 6.507178 8.765584 8.657461 13.625013 9.866912 44 H 3.397377 5.168233 5.019736 9.875376 6.133310 45 H 2.561050 3.946386 3.543884 8.121177 4.481852 46 H 2.769888 4.798003 4.201680 8.595245 5.103348 47 H 2.685931 4.466487 4.389505 9.436525 5.581850 48 H 3.436698 5.699862 5.407986 10.257082 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082100 9.041516 7.941087 6.731911 27 C 8.716777 9.626866 9.388704 8.175438 7.089937 28 C 10.096945 11.008851 10.748985 9.515157 8.452067 29 C 10.847955 11.858890 11.725693 10.547465 9.403867 30 C 10.320652 11.430094 11.458570 10.375097 9.144403 31 C 8.965936 10.097700 10.184764 9.151944 7.891090 32 H 7.860118 8.297171 8.026037 7.273443 6.779112 33 H 9.084977 10.039376 10.093024 9.195327 8.148798 34 H 5.125498 6.013244 5.855768 4.742169 3.559108 35 H 6.797690 8.066537 8.396161 7.543700 6.170767 36 H 2.929156 4.245968 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281448 9.077272 8.707456 7.441535 6.456934 42 H 11.924989 12.925355 12.764092 11.565604 10.443204 43 H 11.041028 12.202609 12.315045 11.278545 10.015389 44 H 7.088292 8.241847 8.554317 7.783730 6.553574 45 H 5.413178 6.510400 6.809736 6.096576 4.911523 46 H 6.457070 7.444765 7.323639 6.168420 4.938044 47 H 6.777592 7.933565 8.086887 7.122839 5.810634 48 H 7.837584 8.941631 8.944116 7.835842 6.553238 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481397 7.248873 7.254947 33 H 3.143350 3.631259 4.037486 4.053791 3.611998 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336661 9.153043 10.518454 11.155141 10.503819 38 H 10.057357 10.647591 12.031169 12.851056 12.375858 39 H 8.167606 8.218662 9.506719 10.632001 10.600629 40 H 5.917609 6.159579 7.500034 8.501801 8.334689 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460289 4.489796 5.708507 6.125770 5.418168 46 H 3.319374 3.650647 4.732866 5.439520 5.223032 47 H 4.010416 4.727009 5.639303 5.963913 5.412876 48 H 2.673591 3.195735 3.931868 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953909 4.925421 0.000000 35 H 2.823178 7.125535 4.807302 3.501508 0.000000 36 H 7.853484 8.734433 8.586576 5.257768 5.208229 37 H 9.127843 8.318735 9.264392 5.652905 6.806469 38 H 11.028361 9.047192 10.877904 7.035117 8.933801 39 H 9.452471 7.325466 9.465635 5.024996 8.083102 40 H 7.139360 6.424902 7.563147 2.775628 5.630855 41 H 3.363095 5.297695 4.176875 3.177366 4.518861 42 H 3.383894 8.033401 4.818171 6.932241 6.048318 43 H 2.131928 8.044211 4.130804 6.555809 4.557422 44 H 2.788379 5.156168 2.700322 3.637927 2.575055 45 H 4.093897 4.587231 3.794582 2.552581 3.023265 46 H 4.244820 7.389573 6.232607 2.674053 3.059627 47 H 4.434444 8.579525 6.846441 3.908769 2.518377 48 H 3.076384 7.890699 5.746284 3.772771 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317574 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829092 10.120230 7.382064 5.480879 42 H 11.088649 12.237524 13.922618 11.609472 9.521027 43 H 9.711303 11.140011 13.116334 11.557262 9.248396 44 H 6.063989 7.097101 9.046816 8.298564 6.114162 45 H 4.854869 5.511916 7.326705 6.668292 4.602354 46 H 5.806276 6.889201 8.469983 6.394350 4.056844 47 H 5.354090 6.961454 8.863528 7.541165 5.151318 48 H 6.693229 8.111948 9.929902 8.103372 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499716 0.000000 45 H 4.572655 7.183338 6.062000 1.771437 0.000000 46 H 3.491639 6.394380 6.056851 4.763874 4.403370 47 H 4.895424 6.878318 5.991853 4.922462 4.823800 48 H 3.557344 5.139908 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934301958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000010 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 733. 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 3.44D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000128 -0.000000484 -0.000000498 2 9 0.000000129 0.000000101 -0.000000011 3 9 0.000000597 0.000000837 0.000000349 4 8 0.000000137 0.000000184 0.000000097 5 7 -0.000000219 0.000000084 0.000000391 6 7 -0.000000310 0.000000163 0.000000509 7 7 -0.000000232 0.000000335 0.000000744 8 7 0.000000020 -0.000000150 -0.000000161 9 7 -0.000000428 -0.000000411 -0.000000097 10 6 -0.000000323 0.000000201 0.000000728 11 6 -0.000000183 0.000000240 0.000000649 12 6 -0.000000135 0.000000000 0.000000176 13 6 0.000000101 0.000000127 0.000000023 14 6 0.000000157 0.000000007 -0.000000233 15 6 0.000000376 0.000000073 -0.000000373 16 6 0.000000008 -0.000000231 -0.000000296 17 6 -0.000000177 -0.000000592 -0.000000489 18 6 -0.000000119 -0.000000396 -0.000000322 19 6 -0.000000221 -0.000000557 0.000000004 20 6 -0.000000211 -0.000000407 -0.000000273 21 6 -0.000000403 -0.000000555 -0.000000393 22 6 -0.000000522 -0.000000543 -0.000000216 23 6 -0.000000321 -0.000000410 -0.000000208 24 6 -0.000000139 -0.000000232 -0.000000268 25 6 -0.000000167 -0.000000218 -0.000000191 26 6 0.000000234 0.000000306 0.000000087 27 6 0.000000344 0.000000486 0.000000198 28 6 0.000000484 0.000000649 0.000000266 29 6 0.000000485 0.000000644 0.000000236 30 6 0.000000357 0.000000458 0.000000143 31 6 0.000000231 0.000000275 0.000000086 32 1 -0.000000388 0.000000259 0.000000840 33 1 -0.000000148 0.000000287 0.000000528 34 1 0.000000065 0.000000080 0.000000014 35 1 0.000000125 -0.000000079 -0.000000266 36 1 -0.000000285 -0.000000710 -0.000000568 37 1 -0.000000449 -0.000000731 -0.000000377 38 1 -0.000000546 -0.000000747 -0.000000249 39 1 -0.000000035 -0.000000116 -0.000000065 40 1 0.000000031 -0.000000095 -0.000000137 41 1 0.000000355 0.000000507 0.000000213 42 1 0.000000580 0.000000776 0.000000283 43 1 0.000000354 0.000000433 0.000000115 44 1 -0.000000165 -0.000000037 0.000000145 45 1 -0.000000226 -0.000000140 0.000000106 46 1 0.000000416 0.000000144 -0.000000340 47 1 0.000000413 -0.000000023 -0.000000560 48 1 0.000000482 0.000000211 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 RMS 0.000000357 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 0.000000035 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= -1.46D-11 DEPred=-9.27D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00259 0.00323 0.00364 0.00784 Eigenvalues --- 0.00964 0.01030 0.01345 0.01393 0.01646 Eigenvalues --- 0.01822 0.01917 0.02012 0.02118 0.02129 Eigenvalues --- 0.02176 0.02189 0.02215 0.02221 0.02226 Eigenvalues --- 0.02234 0.02237 0.02247 0.02263 0.02264 Eigenvalues --- 0.02280 0.02291 0.02302 0.02306 0.02333 Eigenvalues --- 0.02471 0.02514 0.02559 0.03306 0.04269 Eigenvalues --- 0.04689 0.05003 0.05106 0.05434 0.05549 Eigenvalues --- 0.05632 0.05956 0.06592 0.06807 0.06953 Eigenvalues --- 0.07208 0.08312 0.08981 0.09489 0.12634 Eigenvalues --- 0.15338 0.15476 0.15818 0.15926 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16023 0.16041 0.16513 0.17230 0.17527 Eigenvalues --- 0.19093 0.19318 0.20942 0.21886 0.22031 Eigenvalues --- 0.22513 0.22995 0.23159 0.23532 0.23766 Eigenvalues --- 0.24031 0.24628 0.24847 0.24984 0.25008 Eigenvalues --- 0.25106 0.25296 0.25602 0.25845 0.26524 Eigenvalues --- 0.27644 0.29155 0.29545 0.30377 0.31076 Eigenvalues --- 0.32851 0.33774 0.34190 0.34588 0.34654 Eigenvalues --- 0.34726 0.34948 0.35031 0.35204 0.35468 Eigenvalues --- 0.35533 0.35564 0.35574 0.35591 0.35646 Eigenvalues --- 0.35815 0.35935 0.36086 0.36303 0.37570 Eigenvalues --- 0.39390 0.39609 0.40140 0.42247 0.42778 Eigenvalues --- 0.43396 0.43866 0.45776 0.46095 0.46630 Eigenvalues --- 0.47086 0.47262 0.47419 0.47836 0.48214 Eigenvalues --- 0.48441 0.48931 0.50144 0.51995 0.52296 Eigenvalues --- 0.53056 0.53960 0.55497 0.59042 0.59795 Eigenvalues --- 0.65533 0.69512 1.29686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.55406893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36030727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00001 -0.00001 1.23099 D6 -0.87996 -0.00000 0.00000 -0.00001 -0.00001 -0.87997 D7 -2.97661 -0.00000 0.00000 -0.00001 -0.00001 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D12 -3.11145 0.00000 0.00000 0.00000 0.00000 -3.11145 D13 0.03728 0.00000 0.00000 0.00000 0.00000 0.03728 D14 -1.57842 -0.00000 0.00000 -0.00001 -0.00001 -1.57843 D15 2.56203 0.00000 0.00000 -0.00001 -0.00001 2.56202 D16 0.52064 -0.00000 0.00000 -0.00001 -0.00001 0.52063 D17 1.52652 -0.00000 0.00000 -0.00001 -0.00001 1.52651 D18 -0.61622 -0.00000 0.00000 -0.00001 -0.00001 -0.61623 D19 -2.65761 -0.00000 0.00000 -0.00001 -0.00001 -2.65762 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 0.00000 0.00000 -0.00000 -0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D27 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12036 D28 0.01218 0.00000 0.00000 0.00000 0.00000 0.01218 D29 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D30 0.90252 -0.00000 0.00000 -0.00001 -0.00001 0.90251 D31 3.02020 -0.00000 0.00000 -0.00001 -0.00001 3.02019 D32 -1.14488 -0.00000 0.00000 -0.00001 -0.00001 -1.14489 D33 3.03232 -0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13319 -0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 -0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95744 -0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08537 -0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13281 0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12510 0.00000 0.00000 -0.00000 -0.00000 3.12509 D43 -1.02828 -0.00000 0.00000 -0.00000 -0.00000 -1.02829 D44 1.03672 0.00000 0.00000 -0.00000 -0.00000 1.03672 D45 1.01570 0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13767 0.00000 0.00000 -0.00000 -0.00000 -3.13768 D47 -1.07267 0.00000 0.00000 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-3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D90 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D91 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D94 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D95 -0.00470 0.00000 0.00000 0.00000 0.00000 -0.00470 D96 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.366487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973904 7.928235 6.666787 2 9 0 -2.010742 10.807683 2.820762 3 9 0 2.349017 9.406365 -0.071949 4 8 0 1.087312 8.425772 4.448297 5 7 0 1.127528 11.186772 5.096728 6 7 0 2.119156 10.907674 5.972514 7 7 0 2.735337 12.581989 4.589417 8 7 0 -0.487347 7.382549 6.488936 9 7 0 3.761472 4.252742 11.999761 10 6 0 3.055877 11.767499 5.628271 11 6 0 1.517481 12.184087 4.282648 12 6 0 -0.104807 10.428547 5.106728 13 6 0 -0.056366 9.192569 4.169299 14 6 0 -1.346834 8.332251 4.367481 15 6 0 -1.354421 7.107841 3.441620 16 6 0 -1.471173 7.876916 5.798355 17 6 0 -2.190566 7.235622 8.031518 18 6 0 -0.870981 7.018640 7.765206 19 6 0 2.981975 4.723812 11.286252 20 6 0 0.123613 6.437370 8.684351 21 6 0 -0.112466 6.380366 10.061754 22 6 0 0.818397 5.817846 10.916928 23 6 0 2.013416 5.306423 10.402802 24 6 0 2.264305 5.366669 9.029858 25 6 0 1.324668 5.928368 8.182147 26 6 0 0.058721 9.653790 2.719805 27 6 0 1.168859 9.310351 1.952775 28 6 0 1.266859 9.753462 0.645389 29 6 0 0.295527 10.538324 0.050612 30 6 0 -0.817124 10.888813 0.804698 31 6 0 -0.912046 10.444213 2.109792 32 1 0 4.002396 11.814547 6.147885 33 1 0 0.888638 12.583469 3.500067 34 1 0 0.945321 8.005931 5.317355 35 1 0 -2.208103 8.961260 4.132522 36 1 0 -2.740510 7.011518 8.932596 37 1 0 -1.024832 6.794643 10.475513 38 1 0 0.629639 5.779489 11.983396 39 1 0 3.192157 4.971405 8.633056 40 1 0 1.514406 5.970788 7.116912 41 1 0 1.950853 8.701016 2.384537 42 1 0 0.412445 10.864241 -0.975664 43 1 0 -1.611960 11.500812 0.395489 44 1 0 -0.927141 11.085597 4.823358 45 1 0 -0.254341 10.104951 6.136242 46 1 0 -0.464709 6.500675 3.615406 47 1 0 -2.238545 6.494276 3.627258 48 1 0 -1.365816 7.414829 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654322 4.233238 4.794380 0.000000 5 N 5.468536 3.895186 5.601527 2.836407 0.000000 6 N 5.941239 5.196114 6.232359 3.089948 1.352118 7 N 7.652994 5.366710 5.653509 4.473259 2.188389 8 N 2.551934 5.244786 7.428729 2.780661 4.360984 9 N 9.344258 12.670427 13.201554 9.032714 10.132635 10 C 7.223345 5.871455 6.210242 4.053977 2.082861 11 C 6.630906 4.059551 5.231607 3.786478 1.345149 12 C 4.113035 3.000329 5.821065 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875506 2.437282 3.847409 15 C 3.701009 3.808550 5.598557 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320121 9.538664 5.000042 5.935851 18 C 2.540900 6.332727 8.802875 4.100831 5.337428 19 C 8.190255 11.558773 12.301856 8.003242 9.138874 20 C 3.985957 7.618187 9.510002 4.777720 6.036199 21 C 4.702077 8.696928 10.858522 6.093772 7.020727 22 C 6.074454 9.922218 11.660862 6.979741 7.924371 23 C 6.760552 10.195344 11.253558 6.785583 7.969800 24 C 6.291626 9.296963 9.958373 5.633305 7.115853 25 C 4.977299 7.979795 9.015313 4.498334 6.099958 26 C 5.268113 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648917 3.661571 28 C 7.587671 4.072628 1.343918 4.032010 4.678484 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912366 2.344316 3.604249 4.792626 4.721438 31 C 5.598893 1.358205 4.058528 3.679693 3.692295 32 H 8.002589 6.945600 6.871633 4.782271 3.124723 33 H 6.827778 3.467172 4.998599 4.269082 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193686 35 H 2.841846 2.273530 6.216352 3.353539 4.124200 36 H 2.455348 7.231731 10.616986 6.063107 6.863552 37 H 4.426094 8.698949 11.377737 6.591591 7.270129 38 H 6.772663 10.779991 12.705976 7.999375 8.769994 39 H 7.115432 9.742436 9.805961 5.820244 7.443057 40 H 4.917229 7.367437 8.011210 3.651146 5.606898 41 H 6.571764 4.508056 2.586576 2.254011 3.769990 42 H 8.859715 4.504208 2.586969 5.985059 6.122852 43 H 7.344887 2.553704 4.504946 5.759096 5.450235 44 H 4.190036 2.293866 6.125117 3.357583 2.075243 45 H 3.523576 3.817222 6.768096 2.732917 2.039727 46 H 4.200585 4.644566 5.473269 2.609305 5.166144 47 H 3.440309 4.394064 6.573440 3.932697 5.958969 48 H 4.593693 3.479812 4.883599 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405314 0.000000 9 N 9.127596 11.195646 7.630029 0.000000 10 C 1.317289 1.358439 5.702891 9.877516 0.000000 11 C 2.201566 1.317425 5.651708 11.291393 2.085883 12 C 2.434165 3.601575 3.366740 10.030084 3.471991 13 C 3.305460 4.411153 2.973657 10.014685 4.294755 14 C 4.606736 5.896919 2.478149 10.049323 5.724892 15 C 5.736714 6.928915 3.180160 10.371390 6.778244 16 C 4.701732 6.426039 1.299698 8.886655 5.971578 17 C 6.024713 8.043396 2.302629 7.750567 7.337484 18 C 5.222954 7.351328 1.381473 6.858664 6.522144 19 C 8.198805 10.327602 6.489940 1.156987 9.035028 20 C 5.596415 7.832364 2.467080 5.385031 6.807942 21 C 6.496039 8.747375 3.729602 4.825977 7.662595 22 C 7.214260 9.458630 4.874462 3.504820 8.268893 23 C 7.142313 9.340796 5.087481 2.591568 8.101134 24 C 6.330177 8.485294 4.253427 3.507516 7.291639 25 C 5.505195 7.692098 2.874893 4.829069 6.604152 26 C 4.049411 4.385667 4.434307 11.357784 4.680799 27 C 4.428635 4.484345 5.199635 11.543092 4.807045 28 C 5.516963 5.070735 6.545649 12.860901 5.664454 29 C 6.207332 5.543464 7.212754 13.939278 6.343554 30 C 5.943772 5.459938 6.686793 13.796029 6.248126 31 C 4.931896 4.901227 5.360136 12.569310 5.465820 32 H 2.097562 2.150169 6.317968 9.564695 1.080791 33 H 3.230396 2.144058 6.154368 12.243324 3.145152 34 H 3.198005 4.967330 1.952881 8.165273 4.324409 35 H 5.089132 6.144594 3.317532 10.940723 6.149937 36 H 6.896265 8.937463 3.344529 7.700268 8.193657 37 H 6.861390 9.070742 4.065380 5.629680 8.054641 38 H 8.040375 10.265422 5.831513 3.484193 9.062589 39 H 6.593110 8.630219 4.893835 3.489312 7.431971 40 H 5.103745 7.182401 2.528723 5.642978 6.180133 41 H 4.215595 4.531982 4.952703 10.747930 4.598500 42 H 7.154854 6.270296 8.285654 14.942876 7.170465 43 H 6.736190 6.136528 7.440090 14.699232 7.017252 44 H 3.260697 3.963290 4.084132 10.962288 4.120353 45 H 2.510908 4.179302 2.755024 9.206300 3.738936 46 H 5.626185 6.940560 3.005893 9.654596 6.647224 47 H 6.630827 7.919943 3.470580 10.541513 7.735750 48 H 6.094852 6.952459 4.187744 11.337946 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231247 4.806200 4.827130 3.916586 4.667186 18 C 6.671941 4.391127 4.280200 3.673765 4.351444 19 C 10.336871 8.958724 8.936013 8.923498 9.275029 20 C 7.371744 5.364798 5.292373 4.938437 5.488200 21 C 8.350926 6.398446 6.529369 6.144776 6.774795 22 C 9.221248 7.474577 7.595030 7.342052 7.890847 23 C 9.219788 7.666252 7.631690 7.541354 7.940118 24 C 8.340919 6.828341 6.606668 6.600967 6.881516 25 C 7.374096 5.634999 5.353991 5.240922 5.571470 26 C 3.312531 2.514834 1.525451 2.537102 2.999974 27 C 3.715939 3.580503 2.535355 3.621629 3.665332 28 C 4.381827 4.716010 3.805715 4.764997 4.657181 29 C 4.702322 5.073127 4.347236 5.118541 5.097988 30 C 4.384547 4.384826 3.844026 4.417015 4.640883 31 C 3.694735 3.103788 2.557414 3.121952 3.619509 32 H 3.128973 4.458040 5.221410 6.626499 7.627086 33 H 1.080455 2.865656 3.583170 4.880840 5.917536 34 H 4.342231 2.648811 1.931197 2.502542 3.100606 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155241 5.767172 5.886477 4.952468 5.664038 37 H 8.594244 6.547943 6.815887 6.306820 7.048572 38 H 10.055280 8.333170 8.554521 8.271953 8.869213 39 H 8.587978 7.285970 6.949551 7.077631 7.224039 40 H 6.829213 5.151146 4.640649 4.617638 4.799045 41 H 3.990291 3.823666 2.730554 3.865591 3.818438 42 H 5.532897 6.119875 5.430001 6.168892 6.061746 43 H 5.036891 5.061327 4.689296 5.087906 5.351956 44 H 2.734085 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732128 4.177778 46 H 6.056027 4.216841 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762761 2.453494 2.418334 25 C 4.158850 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767532 10.306993 6.776826 27 C 4.879856 7.248541 6.572461 10.556397 7.393286 28 C 6.129544 8.535116 7.920947 11.893989 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868212 8.213347 7.964283 12.739834 9.098860 31 C 4.528701 6.855400 6.612106 11.493207 7.768668 32 H 6.751819 7.928897 7.026112 8.816042 7.098778 33 H 5.744779 7.656045 7.228762 11.259704 8.076918 34 H 2.467275 4.218275 3.204008 7.109711 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.673000 3.401125 40 H 3.779630 4.020340 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804177 6.939060 42 H 7.639337 10.053451 9.635281 13.952130 10.629981 43 H 6.507181 8.765590 8.657461 13.625002 9.866909 44 H 3.397385 5.168253 5.019737 9.875348 6.133300 45 H 2.561052 3.946402 3.543880 8.121145 4.481837 46 H 2.769889 4.797997 4.201689 8.595275 5.103365 47 H 2.685930 4.466475 4.389511 9.436555 5.581866 48 H 3.436698 5.699856 5.407991 10.257105 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040449 9.082093 9.041508 7.941081 6.731907 27 C 8.716774 9.626862 9.388699 8.175434 7.089934 28 C 10.096942 11.008847 10.748982 9.515154 8.452066 29 C 10.847950 11.858884 11.725688 10.547461 9.403866 30 C 10.320645 11.430085 11.458562 10.375092 9.144400 31 C 8.965929 10.097691 10.184754 9.151938 7.891087 32 H 7.860075 8.297111 8.025960 7.273366 6.779053 33 H 9.084956 10.039344 10.092981 9.195284 8.148765 34 H 5.125494 6.013239 5.855761 4.742162 3.559102 35 H 6.797684 8.066532 8.396158 7.543701 6.170768 36 H 2.929159 4.245969 5.260102 5.269076 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281446 9.077270 8.707453 7.441532 6.456932 42 H 11.924985 12.925349 12.764088 11.565602 10.443204 43 H 11.041020 12.202599 12.315036 11.278540 10.015386 44 H 7.088278 8.241827 8.554293 7.783708 6.553558 45 H 5.413160 6.510377 6.809708 6.096549 4.911502 46 H 6.457086 7.444787 7.323666 6.168450 4.938070 47 H 6.777605 7.933584 8.086913 7.122868 5.810659 48 H 7.837593 8.941645 8.944136 7.835865 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481412 7.248887 7.254957 33 H 3.143341 3.631244 4.037471 4.053781 3.611993 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041555 4.089583 36 H 7.308629 8.323803 9.604950 10.027238 9.208450 37 H 8.336655 9.153039 10.518450 11.155135 10.503810 38 H 10.057349 10.647587 12.031164 12.851049 12.375847 39 H 8.167600 8.218658 9.506717 10.631998 10.600625 40 H 5.917607 6.159578 7.500034 8.501802 8.334690 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024979 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319370 3.650639 4.732859 5.439515 5.223029 47 H 4.010415 4.727005 5.639299 5.963911 5.412877 48 H 2.673589 3.195731 3.931864 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122778 4.159046 0.000000 34 H 4.436608 4.953892 4.925404 0.000000 35 H 2.823180 7.125534 4.807307 3.501509 0.000000 36 H 7.853491 8.734442 8.586601 5.257772 5.208230 37 H 9.127835 8.318703 9.264379 5.652903 6.806460 38 H 11.028349 9.047132 10.877872 7.035112 8.933794 39 H 9.452464 7.325377 9.465585 5.024987 8.083104 40 H 7.139359 6.424845 7.563115 2.775621 5.630860 41 H 3.363095 5.297706 4.176858 3.177367 4.518859 42 H 3.383894 8.033416 4.818161 6.932242 6.048320 43 H 2.131928 8.044220 4.130804 6.555810 4.557425 44 H 2.788376 5.156168 2.700329 3.637924 2.575058 45 H 4.093894 4.587228 3.794585 2.552578 3.023261 46 H 4.244818 7.389568 6.232595 2.674062 3.059627 47 H 4.434445 8.579521 6.846439 3.908776 2.518378 48 H 3.076383 7.890701 5.746277 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317581 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280790 4.949933 4.294680 0.000000 40 H 4.741744 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829091 10.120228 7.382061 5.480876 42 H 11.088652 12.237518 13.922611 11.609471 9.521029 43 H 9.711311 11.140001 13.116321 11.557258 9.248397 44 H 6.064013 7.097090 9.046794 8.298540 6.114149 45 H 4.854890 5.511902 7.326681 6.668263 4.602335 46 H 5.806268 6.889211 8.470004 6.394384 4.056873 47 H 5.354075 6.961460 8.863546 7.541199 5.151347 48 H 6.693221 8.111951 9.929914 8.103400 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955850 4.499712 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491630 6.394375 6.056849 4.763876 4.403371 47 H 4.895417 6.878316 5.991855 4.922465 4.823799 48 H 3.557340 5.139905 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940440532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000033 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2076 1048. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000008 -0.000000384 -0.000000437 2 9 0.000000078 0.000000071 -0.000000036 3 9 0.000000593 0.000000872 0.000000368 4 8 0.000000091 0.000000202 0.000000031 5 7 -0.000000193 0.000000082 0.000000408 6 7 -0.000000243 0.000000095 0.000000343 7 7 -0.000000350 0.000000449 0.000000819 8 7 0.000000018 -0.000000380 -0.000000186 9 7 -0.000000340 -0.000000584 -0.000000021 10 6 -0.000000332 0.000000145 0.000000828 11 6 -0.000000183 0.000000203 0.000000585 12 6 -0.000000125 -0.000000014 0.000000211 13 6 0.000000213 0.000000202 0.000000051 14 6 0.000000139 -0.000000175 -0.000000246 15 6 0.000000433 0.000000099 -0.000000383 16 6 -0.000000160 -0.000000104 -0.000000408 17 6 -0.000000142 -0.000000415 -0.000000441 18 6 -0.000000145 -0.000000452 -0.000000243 19 6 -0.000000630 -0.000000215 -0.000000344 20 6 -0.000000117 -0.000000407 -0.000000287 21 6 -0.000000374 -0.000000544 -0.000000469 22 6 -0.000000313 -0.000000675 -0.000000297 23 6 -0.000000189 -0.000000533 -0.000000115 24 6 -0.000000198 -0.000000229 -0.000000039 25 6 -0.000000167 -0.000000182 -0.000000089 26 6 0.000000249 0.000000284 0.000000117 27 6 0.000000381 0.000000540 0.000000168 28 6 0.000000495 0.000000634 0.000000310 29 6 0.000000477 0.000000629 0.000000220 30 6 0.000000352 0.000000429 0.000000075 31 6 0.000000246 0.000000272 0.000000148 32 1 -0.000000383 0.000000287 0.000000847 33 1 -0.000000162 0.000000277 0.000000533 34 1 0.000000050 0.000000085 0.000000036 35 1 0.000000115 -0.000000070 -0.000000268 36 1 -0.000000276 -0.000000682 -0.000000573 37 1 -0.000000462 -0.000000736 -0.000000360 38 1 -0.000000564 -0.000000768 -0.000000293 39 1 -0.000000096 -0.000000111 -0.000000057 40 1 0.000000036 -0.000000083 -0.000000142 41 1 0.000000373 0.000000550 0.000000231 42 1 0.000000573 0.000000765 0.000000288 43 1 0.000000330 0.000000402 0.000000100 44 1 -0.000000142 -0.000000040 0.000000119 45 1 -0.000000245 -0.000000103 0.000000132 46 1 0.000000398 0.000000146 -0.000000349 47 1 0.000000397 -0.000000033 -0.000000556 48 1 0.000000486 0.000000198 -0.000000329 ------------------------------------------------------------------- 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 0.000000331 RMS 0.000000071 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= -2.05D-11 DEPred=-9.37D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00283 0.00337 0.00409 0.00787 Eigenvalues --- 0.01007 0.01030 0.01353 0.01488 0.01656 Eigenvalues --- 0.01822 0.01923 0.02020 0.02121 0.02129 Eigenvalues --- 0.02177 0.02189 0.02216 0.02221 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02264 0.02268 Eigenvalues --- 0.02284 0.02294 0.02304 0.02315 0.02333 Eigenvalues --- 0.02493 0.02517 0.02573 0.03281 0.04324 Eigenvalues --- 0.04740 0.04977 0.05120 0.05458 0.05534 Eigenvalues --- 0.05632 0.05969 0.06609 0.06856 0.06950 Eigenvalues --- 0.07218 0.08310 0.08995 0.09539 0.12697 Eigenvalues --- 0.15328 0.15569 0.15786 0.15945 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16041 0.16479 0.17150 0.17526 Eigenvalues --- 0.19185 0.19290 0.20943 0.22030 0.22109 Eigenvalues --- 0.22533 0.23002 0.23225 0.23535 0.23801 Eigenvalues --- 0.24069 0.24628 0.24874 0.24985 0.25006 Eigenvalues --- 0.25099 0.25378 0.25591 0.25849 0.26630 Eigenvalues --- 0.27787 0.29142 0.29544 0.30473 0.31097 Eigenvalues --- 0.32864 0.34005 0.34200 0.34587 0.34658 Eigenvalues --- 0.34726 0.34949 0.35048 0.35245 0.35469 Eigenvalues --- 0.35533 0.35555 0.35568 0.35590 0.35647 Eigenvalues --- 0.35809 0.35953 0.36093 0.36309 0.37669 Eigenvalues --- 0.39554 0.39694 0.40245 0.42265 0.42780 Eigenvalues --- 0.43419 0.43931 0.45975 0.46102 0.46630 Eigenvalues --- 0.47092 0.47264 0.47419 0.47923 0.48267 Eigenvalues --- 0.48454 0.48995 0.50270 0.52011 0.52300 Eigenvalues --- 0.53065 0.53947 0.55514 0.59011 0.59734 Eigenvalues --- 0.65798 0.69003 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.20821415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65851354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16165 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 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3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.000968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973872 7.928341 6.666831 2 9 0 -2.010748 10.807649 2.820737 3 9 0 2.349047 9.406358 -0.071932 4 8 0 1.087327 8.425793 4.448315 5 7 0 1.127509 11.186815 5.096702 6 7 0 2.119160 10.907734 5.972468 7 7 0 2.735274 12.582075 4.589373 8 7 0 -0.487342 7.382547 6.488948 9 7 0 3.761430 4.252596 11.999727 10 6 0 3.055853 11.767585 5.628215 11 6 0 1.517423 12.184145 4.282622 12 6 0 -0.104811 10.428566 5.106719 13 6 0 -0.056356 9.192579 4.169305 14 6 0 -1.346818 8.332253 4.367494 15 6 0 -1.354391 7.107827 3.441654 16 6 0 -1.471159 7.876943 5.798376 17 6 0 -2.190541 7.235719 8.031560 18 6 0 -0.870970 7.018673 7.765229 19 6 0 2.981942 4.723699 11.286229 20 6 0 0.123614 6.437369 8.684364 21 6 0 -0.112472 6.380325 10.061764 22 6 0 0.818380 5.817770 10.916926 23 6 0 2.013396 5.306349 10.402792 24 6 0 2.264293 5.366635 9.029851 25 6 0 1.324667 5.928368 8.182152 26 6 0 0.058733 9.653784 2.719806 27 6 0 1.168880 9.310353 1.952787 28 6 0 1.266880 9.753448 0.645396 29 6 0 0.295539 10.538286 0.050603 30 6 0 -0.817121 10.888769 0.804678 31 6 0 -0.912043 10.444186 2.109778 32 1 0 4.002379 11.814654 6.147813 33 1 0 0.888557 12.583517 3.500054 34 1 0 0.945331 8.005947 5.317370 35 1 0 -2.208091 8.961252 4.132520 36 1 0 -2.740481 7.011655 8.932650 37 1 0 -1.024838 6.794595 10.475531 38 1 0 0.629614 5.779380 11.983391 39 1 0 3.192143 4.971373 8.633043 40 1 0 1.514411 5.970817 7.116919 41 1 0 1.950881 8.701036 2.384562 42 1 0 0.412458 10.864190 -0.975678 43 1 0 -1.611965 11.500749 0.395457 44 1 0 -0.927158 11.085599 4.823345 45 1 0 -0.254336 10.104981 6.136238 46 1 0 -0.464675 6.500670 3.615455 47 1 0 -2.238511 6.494259 3.627297 48 1 0 -1.365781 7.414796 2.394523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900047 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654311 4.233239 4.794380 0.000000 5 N 5.468481 3.895181 5.601514 2.836417 0.000000 6 N 5.941203 5.196110 6.232315 3.089943 1.352118 7 N 7.652936 5.366693 5.653505 4.473289 2.188389 8 N 2.551933 5.244794 7.428732 2.780671 4.361026 9 N 9.344259 12.670463 13.201555 9.032731 10.132753 10 C 7.223302 5.871444 6.210205 4.053990 2.082861 11 C 6.630840 4.059537 5.231619 3.786508 1.345149 12 C 4.112977 3.000335 5.821061 2.421939 1.446947 13 C 4.043245 2.871713 4.880549 1.404926 2.497715 14 C 2.845593 2.993467 5.875510 2.437282 3.847410 15 C 3.701044 3.808547 5.598570 2.951675 5.053429 16 C 1.736376 4.212662 7.168933 2.944444 4.266224 17 C 1.719250 6.320102 9.538665 5.000034 5.935824 18 C 2.540901 6.332728 8.802877 4.100833 5.337449 19 C 8.190256 11.558805 12.301857 8.003258 9.138984 20 C 3.985958 7.618200 9.510003 4.777728 6.036254 21 C 4.702077 8.696960 10.858533 6.093789 7.020807 22 C 6.074455 9.922255 11.660871 6.979760 7.924470 23 C 6.760554 10.195371 11.253558 6.785597 7.969897 24 C 6.291628 9.296973 9.958363 5.633309 7.115928 25 C 4.977301 7.979796 9.015302 4.498333 6.100011 26 C 5.268097 2.371570 3.619470 2.356631 3.023590 27 C 6.426085 3.620120 2.345527 2.648916 3.661560 28 C 7.587666 4.072628 1.343918 4.032009 4.678471 29 C 7.827856 3.614576 2.348014 4.942613 5.155180 30 C 6.912347 2.344316 3.604249 4.792626 4.721428 31 C 5.598870 1.358206 4.058528 3.679693 3.692287 32 H 8.002555 6.945588 6.871581 4.782280 3.124724 33 H 6.827701 3.467153 4.998645 4.269119 2.134750 34 H 4.145747 4.777145 5.742486 0.975546 3.193713 35 H 2.841841 2.273522 6.216353 3.353538 4.124197 36 H 2.455346 7.231706 10.616987 6.063099 6.863513 37 H 4.426095 8.698994 11.377759 6.591615 7.270213 38 H 6.772662 10.780038 12.705992 7.999398 8.770105 39 H 7.115434 9.742438 9.805942 5.820242 7.443127 40 H 4.917232 7.367420 8.011189 3.651131 5.606925 41 H 6.571764 4.508057 2.586577 2.254010 3.769979 42 H 8.859705 4.504208 2.586969 5.985058 6.122840 43 H 7.344864 2.553703 4.504946 5.759096 5.450227 44 H 4.189959 2.293875 6.125121 3.357583 2.075241 45 H 3.523516 3.817234 6.768091 2.732914 2.039729 46 H 4.200620 4.644566 5.473288 2.609303 5.166148 47 H 3.440366 4.394059 6.573455 3.932695 5.958970 48 H 4.593724 3.479812 4.883612 3.355281 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414470 6.405368 0.000000 9 N 9.127747 11.195828 7.630029 0.000000 10 C 1.317288 1.358439 5.702951 9.877706 0.000000 11 C 2.201565 1.317425 5.651752 11.291534 2.085883 12 C 2.434167 3.601574 3.366767 10.030154 3.471992 13 C 3.305453 4.411162 2.973670 10.014711 4.294755 14 C 4.606739 5.896923 2.478147 10.049318 5.724897 15 C 5.736712 6.928926 3.180133 10.371334 6.778248 16 C 4.701743 6.426044 1.299697 8.886655 5.971590 17 C 6.024706 8.043372 2.302628 7.750570 7.337475 18 C 5.222994 7.351361 1.381473 6.858664 6.522188 19 C 8.198947 10.327768 6.489939 1.156987 9.035204 20 C 5.596493 7.832441 2.467079 5.385032 6.808030 21 C 6.496148 8.747481 3.729609 4.825977 7.662715 22 C 7.214391 9.458765 4.874467 3.504821 8.269042 23 C 7.142441 9.340938 5.087481 2.591568 8.101288 24 C 6.330279 8.485414 4.253421 3.507516 7.291766 25 C 5.505270 7.692184 2.874883 4.829069 6.604245 26 C 4.049390 4.385664 4.434315 11.357805 4.680783 27 C 4.428599 4.484345 5.199641 11.543103 4.807019 28 C 5.516924 5.070727 6.545653 12.860910 5.664421 29 C 6.207300 5.543449 7.212758 13.939292 6.343522 30 C 5.943749 5.459919 6.686798 13.796052 6.248100 31 C 4.931880 4.901213 5.360143 12.569337 5.465801 32 H 2.097562 2.150169 6.318034 9.564919 1.080792 33 H 3.230397 2.144057 6.154403 12.243451 3.145152 34 H 3.198030 4.967376 1.952889 8.165290 4.324448 35 H 5.089135 6.144586 3.317535 10.940730 6.149936 36 H 6.896247 8.937424 3.344529 7.700273 8.193635 37 H 6.861502 9.070845 4.065395 5.629679 8.054759 38 H 8.040520 10.265572 5.831521 3.484194 9.062753 39 H 6.593203 8.630341 4.893824 3.489311 7.432097 40 H 5.103787 7.182460 2.528705 5.642977 6.180195 41 H 4.215555 4.531990 4.952710 10.747935 4.598475 42 H 7.154820 6.270279 8.285657 14.942889 7.170430 43 H 6.736172 6.136505 7.440094 14.699258 7.017227 44 H 3.260701 3.963281 4.084148 10.962356 4.120351 45 H 2.510919 4.179301 2.755058 9.206372 3.738942 46 H 5.626181 6.940582 3.005858 9.654523 6.647233 47 H 6.630828 7.919952 3.470547 10.541438 7.735757 48 H 6.094843 6.952467 4.187721 11.337890 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382172 1.552017 0.000000 14 C 4.800849 2.546284 1.563564 0.000000 15 C 5.892669 3.919336 2.561359 1.535075 0.000000 16 C 5.457207 2.975915 2.527140 1.506715 2.481796 17 C 7.231214 4.806167 4.827118 3.916585 4.667198 18 C 6.671962 4.391133 4.280203 3.673763 4.351430 19 C 10.337000 8.958789 8.936037 8.923493 9.274977 20 C 7.371802 5.364827 5.292384 4.938433 5.488170 21 C 8.351009 6.398498 6.529394 6.144782 6.774767 22 C 9.221355 7.474639 7.595057 7.342055 7.890809 23 C 9.219899 7.666309 7.631711 7.541350 7.940072 24 C 8.341009 6.828379 6.606676 6.600954 6.881465 25 C 7.374159 5.635022 5.353993 5.240908 5.571426 26 C 3.312536 2.514833 1.525451 2.537103 2.999980 27 C 3.715951 3.580499 2.535355 3.621633 3.665344 28 C 4.381835 4.716008 3.805715 4.765000 4.657192 29 C 4.702323 5.073128 4.347236 5.118541 5.097995 30 C 4.384540 4.384829 3.844026 4.417013 4.640886 31 C 3.694728 3.103791 2.557415 3.121950 3.619511 32 H 3.128973 4.458041 5.221409 6.626505 7.627090 33 H 1.080455 2.865653 3.583186 4.880840 5.917551 34 H 4.342272 2.648821 1.931198 2.502537 3.100588 35 H 4.928389 2.743330 2.164447 1.092082 2.154364 36 H 8.155192 5.767130 5.886461 4.952467 5.664056 37 H 8.594327 6.548003 6.815921 6.306837 7.048556 38 H 10.055399 8.333242 8.554556 8.271961 8.869177 39 H 8.588069 7.286002 6.949553 7.077612 7.223982 40 H 6.829253 5.151147 4.640635 4.617614 4.798999 41 H 3.990309 3.823659 2.730553 3.865597 3.818453 42 H 5.532897 6.119876 5.430001 6.168893 6.061752 43 H 5.036879 5.061332 4.689296 5.087902 5.351956 44 H 2.734074 1.090068 2.183939 2.822203 4.232525 45 H 3.301203 1.089484 2.177270 2.732131 4.177779 46 H 6.056047 4.216839 2.778461 2.167587 1.091073 47 H 6.849182 4.713824 3.512336 2.172839 1.092061 48 H 5.884256 4.246040 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363566 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718302 3.028497 2.501374 3.717409 1.398650 22 C 5.973420 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540549 4.933113 3.762761 2.453493 2.418334 25 C 4.158843 3.753469 2.486646 3.719286 1.397793 26 C 3.869796 6.254679 5.767534 10.307012 6.776834 27 C 4.879859 7.248538 6.572463 10.556407 7.393290 28 C 6.129546 8.535113 7.920949 11.893996 8.770886 29 C 6.575778 8.987949 8.559432 12.933116 9.559754 30 C 5.868209 8.213336 7.964284 12.739854 9.098867 31 C 4.528697 6.855387 6.612107 11.493230 7.768677 32 H 6.751836 7.928898 7.026165 8.816249 7.098880 33 H 5.744770 7.656001 7.228772 11.259819 8.076963 34 H 2.467272 4.218267 3.204009 7.109727 3.804248 35 H 2.119875 4.263835 4.331061 9.801472 5.703167 36 H 3.490499 1.079167 2.204086 6.596985 2.931637 37 H 4.821459 2.743438 2.723898 4.582589 2.157506 38 H 6.860571 5.068645 4.645480 2.670945 3.401847 39 H 6.182561 5.870463 4.631784 2.672999 3.401125 40 H 3.779617 4.020351 2.684837 4.592613 2.146828 41 H 4.903428 7.154518 6.304345 9.804182 6.939063 42 H 7.639336 10.053444 9.635281 13.952141 10.629985 43 H 6.507175 8.765575 8.657461 13.625025 9.866916 44 H 3.397366 5.168207 5.019734 9.875409 6.133321 45 H 2.561047 3.946366 3.543889 8.121213 4.481871 46 H 2.769888 4.798010 4.201669 8.595206 5.103325 47 H 2.685931 4.466497 4.389495 9.436485 5.581827 48 H 3.436698 5.699867 5.407979 10.257053 6.537259 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040471 9.082117 9.041524 7.941083 6.731904 27 C 8.716790 9.626878 9.388708 8.175431 7.089928 28 C 10.096957 11.008863 10.748988 9.515148 8.452057 29 C 10.847970 11.858905 11.725699 10.547458 9.403858 30 C 10.320670 11.430112 11.458578 10.375092 9.144395 31 C 8.965955 10.097720 10.184774 9.151942 7.891084 32 H 7.860212 8.297283 8.026140 7.273516 6.779162 33 H 9.085025 10.039435 10.093078 9.195362 8.148818 34 H 5.125511 6.013258 5.855775 4.742167 3.559102 35 H 6.797701 8.066547 8.396164 7.543696 6.170760 36 H 2.929147 4.245963 5.260107 5.269089 4.273428 37 H 1.084082 2.132245 3.383937 3.866192 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867132 39 H 3.866119 3.401068 2.152595 1.083787 2.146301 40 H 3.389182 3.866256 3.389316 2.141650 1.082832 41 H 8.281458 9.077281 8.707457 7.441527 6.456925 42 H 11.925003 12.925369 12.764097 11.565596 10.443194 43 H 11.041046 12.202629 12.315055 11.278541 10.015381 44 H 7.088324 8.241885 8.554344 7.783740 6.553574 45 H 5.413219 6.510444 6.809769 6.096590 4.911528 46 H 6.457044 7.444734 7.323604 6.168385 4.938015 47 H 6.777564 7.933531 8.086851 7.122806 5.810609 48 H 7.837569 8.941611 8.944090 7.835814 6.553215 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654462 5.647875 6.481368 7.248845 7.254925 33 H 3.143363 3.631284 4.037511 4.053808 3.612003 34 H 3.201368 3.615504 4.998449 5.879949 5.637489 35 H 2.759320 4.034481 4.986285 5.041552 4.089578 36 H 7.308617 8.323798 9.604945 10.027229 9.208434 37 H 8.336688 9.153066 10.518477 11.155167 10.503847 38 H 10.057381 10.647610 12.031187 12.851079 12.375884 39 H 8.167595 8.218647 9.506702 10.631985 10.600616 40 H 5.917588 6.159558 7.500012 8.501779 8.334668 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728910 3.973031 4.903436 4.957177 4.024988 45 H 3.460289 4.489793 5.708505 6.125772 5.418172 46 H 3.319378 3.650655 4.732874 5.439526 5.223035 47 H 4.010420 4.727016 5.639310 5.963917 5.412878 48 H 2.673596 3.195743 3.931875 4.243835 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506570 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953931 4.925445 0.000000 35 H 2.823175 7.125535 4.807291 3.501507 0.000000 36 H 7.853473 8.734431 8.586540 5.257764 5.208226 37 H 9.127873 8.318837 9.264447 5.652926 6.806489 38 H 11.028388 9.047323 10.877975 7.035134 8.933815 39 H 9.452460 7.325527 9.465665 5.024987 8.083092 40 H 7.139340 6.424919 7.563148 2.775605 5.630841 41 H 3.363095 5.297672 4.176903 3.177364 4.518862 42 H 3.383894 8.033371 4.818187 6.932240 6.048316 43 H 2.131927 8.044191 4.130801 6.555809 4.557417 44 H 2.788384 5.156169 2.700311 3.637930 2.575049 45 H 4.093900 4.587237 3.794577 2.552585 3.023270 46 H 4.244822 7.389576 6.232622 2.674039 3.059627 47 H 4.434445 8.579529 6.846445 3.908759 2.518378 48 H 3.076388 7.890696 5.746296 3.772762 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.317548 0.000000 38 H 4.709889 2.457948 0.000000 39 H 6.280808 4.949932 4.294679 0.000000 40 H 4.741765 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829111 10.120244 7.382048 5.480858 42 H 11.088644 12.237549 13.922640 11.609455 9.521005 43 H 9.711292 11.140041 13.116362 11.557250 9.248375 44 H 6.063956 7.097145 9.046865 8.298566 6.114143 45 H 4.854844 5.511968 7.326758 6.668297 4.602338 46 H 5.806287 6.889181 8.469951 6.394314 4.056818 47 H 5.354105 6.961431 8.863492 7.541132 5.151299 48 H 6.693238 8.111941 9.929883 8.103340 5.716783 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955859 4.499722 0.000000 45 H 4.572649 7.183339 6.062004 1.771437 0.000000 46 H 3.491650 6.394386 6.056852 4.763870 4.403368 47 H 4.895433 6.878322 5.991853 4.922457 4.823801 48 H 3.557353 5.139913 4.555424 4.423388 4.740553 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771523 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): 0.2306998 0.0724191 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4928541419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000096 0.000018 -0.000010 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2943. 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 3.44D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000471 -0.000000518 2 9 0.000000214 0.000000136 0.000000021 3 9 0.000000620 0.000000824 0.000000377 4 8 0.000000126 0.000000214 0.000000139 5 7 0.000000166 -0.000000230 0.000000647 6 7 -0.000000734 0.000000304 0.000000550 7 7 0.000000216 0.000000267 0.000000837 8 7 0.000000137 -0.000000055 -0.000000095 9 7 -0.000000299 -0.000000450 0.000000052 10 6 -0.000000426 0.000000327 0.000000469 11 6 -0.000000285 0.000000459 0.000000612 12 6 -0.000000146 0.000000185 0.000000242 13 6 0.000000034 -0.000000093 -0.000000175 14 6 -0.000000097 0.000000078 -0.000000345 15 6 0.000000486 0.000000075 -0.000000408 16 6 0.000000207 -0.000000266 -0.000000262 17 6 -0.000000266 -0.000000920 -0.000000490 18 6 -0.000000181 -0.000000115 -0.000000511 19 6 -0.000000449 -0.000000434 -0.000000273 20 6 -0.000000314 -0.000000448 -0.000000187 21 6 -0.000000410 -0.000000537 -0.000000138 22 6 -0.000000389 -0.000000640 -0.000000093 23 6 -0.000000387 -0.000000366 -0.000000207 24 6 0.000000083 -0.000000368 -0.000000106 25 6 -0.000000146 -0.000000298 -0.000000278 26 6 0.000000162 0.000000327 0.000000068 27 6 0.000000200 0.000000540 0.000000267 28 6 0.000000593 0.000000645 0.000000110 29 6 0.000000424 0.000000656 0.000000379 30 6 0.000000302 0.000000484 0.000000165 31 6 0.000000225 0.000000171 0.000000064 32 1 -0.000000471 0.000000208 0.000000815 33 1 -0.000000205 0.000000300 0.000000489 34 1 0.000000028 0.000000053 0.000000046 35 1 0.000000218 -0.000000168 -0.000000259 36 1 -0.000000291 -0.000000746 -0.000000529 37 1 -0.000000444 -0.000000680 -0.000000440 38 1 -0.000000534 -0.000000712 -0.000000343 39 1 -0.000000107 -0.000000071 -0.000000061 40 1 0.000000007 -0.000000065 -0.000000200 41 1 0.000000377 0.000000431 0.000000174 42 1 0.000000590 0.000000788 0.000000236 43 1 0.000000411 0.000000433 0.000000103 44 1 -0.000000206 -0.000000033 0.000000207 45 1 -0.000000168 -0.000000185 0.000000033 46 1 0.000000401 0.000000123 -0.000000326 47 1 0.000000420 0.000000035 -0.000000549 48 1 0.000000461 0.000000291 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000920 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 0.000000429 RMS 0.000000106 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= 4.73D-11 DEPred=-5.00D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00262 0.00323 0.00364 0.00786 Eigenvalues --- 0.00977 0.01034 0.01346 0.01493 0.01652 Eigenvalues --- 0.01824 0.01920 0.02011 0.02121 0.02130 Eigenvalues --- 0.02176 0.02189 0.02215 0.02222 0.02226 Eigenvalues --- 0.02235 0.02238 0.02249 0.02263 0.02267 Eigenvalues --- 0.02284 0.02293 0.02305 0.02308 0.02333 Eigenvalues --- 0.02501 0.02516 0.02584 0.03294 0.04339 Eigenvalues --- 0.04706 0.04988 0.05112 0.05450 0.05535 Eigenvalues --- 0.05627 0.05963 0.06584 0.06841 0.06954 Eigenvalues --- 0.07247 0.08309 0.09040 0.09522 0.12666 Eigenvalues --- 0.15329 0.15549 0.15821 0.15941 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16025 0.16039 0.16462 0.17341 0.17528 Eigenvalues --- 0.19155 0.19261 0.20969 0.22030 0.22195 Eigenvalues --- 0.22663 0.22992 0.23191 0.23554 0.23779 Eigenvalues --- 0.24061 0.24629 0.24868 0.24986 0.25025 Eigenvalues --- 0.25101 0.25376 0.25674 0.25853 0.26750 Eigenvalues --- 0.27751 0.29134 0.29547 0.30445 0.31056 Eigenvalues --- 0.32868 0.33960 0.34238 0.34587 0.34660 Eigenvalues --- 0.34726 0.34949 0.35041 0.35228 0.35468 Eigenvalues --- 0.35533 0.35565 0.35573 0.35590 0.35648 Eigenvalues --- 0.35805 0.35944 0.36092 0.36299 0.37669 Eigenvalues --- 0.39482 0.39675 0.40256 0.42300 0.42777 Eigenvalues --- 0.43419 0.44024 0.46005 0.46100 0.46630 Eigenvalues --- 0.47074 0.47271 0.47419 0.47906 0.48238 Eigenvalues --- 0.48465 0.49002 0.50290 0.52027 0.52309 Eigenvalues --- 0.53055 0.53940 0.55526 0.58583 0.59769 Eigenvalues --- 0.65627 0.68401 1.29883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.25967446D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40552 0.59448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 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2.61162 -0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.288378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928283 6.666806 2 9 0 -2.010748 10.807663 2.820748 3 9 0 2.349034 9.406368 -0.071940 4 8 0 1.087320 8.425785 4.448306 5 7 0 1.127516 11.186794 5.096717 6 7 0 2.119151 10.907705 5.972499 7 7 0 2.735305 12.582033 4.589405 8 7 0 -0.487343 7.382547 6.488941 9 7 0 3.761450 4.252668 11.999744 10 6 0 3.055859 11.767544 5.628254 11 6 0 1.517452 12.184116 4.282639 12 6 0 -0.104812 10.428557 5.106722 13 6 0 -0.056362 9.192574 4.169301 14 6 0 -1.346826 8.332250 4.367485 15 6 0 -1.354403 7.107833 3.441635 16 6 0 -1.471165 7.876927 5.798364 17 6 0 -2.190553 7.235666 8.031537 18 6 0 -0.870973 7.018655 7.765216 19 6 0 2.981959 4.723755 11.286240 20 6 0 0.123615 6.437370 8.684356 21 6 0 -0.112458 6.380366 10.061760 22 6 0 0.818399 5.817828 10.916929 23 6 0 2.013406 5.306386 10.402796 24 6 0 2.264291 5.366632 9.029851 25 6 0 1.324660 5.928349 8.182146 26 6 0 0.058726 9.653788 2.719805 27 6 0 1.168870 9.310355 1.952781 28 6 0 1.266870 9.753458 0.645392 29 6 0 0.295532 10.538306 0.050607 30 6 0 -0.817125 10.888790 0.804687 31 6 0 -0.912046 10.444199 2.109784 32 1 0 4.002379 11.814603 6.147865 33 1 0 0.888602 12.583492 3.500061 34 1 0 0.945326 8.005941 5.317362 35 1 0 -2.208097 8.961253 4.132519 36 1 0 -2.740494 7.011580 8.932620 37 1 0 -1.024816 6.794656 10.475524 38 1 0 0.629644 5.779470 11.983397 39 1 0 3.192135 4.971353 8.633045 40 1 0 1.514394 5.970768 7.116910 41 1 0 1.950868 8.701030 2.384550 42 1 0 0.412451 10.864218 -0.975671 43 1 0 -1.611965 11.500778 0.395471 44 1 0 -0.927152 11.085599 4.823349 45 1 0 -0.254344 10.104967 6.136239 46 1 0 -0.464688 6.500672 3.615429 47 1 0 -2.238525 6.494266 3.627273 48 1 0 -1.365794 7.414813 2.394507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233239 4.794380 0.000000 5 N 5.468507 3.895186 5.601521 2.836410 0.000000 6 N 5.941216 5.196114 6.232343 3.089947 1.352118 7 N 7.652964 5.366708 5.653511 4.473272 2.188389 8 N 2.551934 5.244790 7.428730 2.780665 4.361003 9 N 9.344257 12.670446 13.201557 9.032724 10.132694 10 C 7.223320 5.871454 6.210231 4.053983 2.082861 11 C 6.630874 4.059550 5.231613 3.786491 1.345149 12 C 4.113006 3.000332 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701027 3.808547 5.598563 2.951676 5.053429 16 C 1.736377 4.212666 7.168931 2.944443 4.266223 17 C 1.719250 6.320112 9.538665 5.000038 5.935836 18 C 2.540900 6.332727 8.802876 4.100832 5.337436 19 C 8.190254 11.558790 12.301858 8.003251 9.138929 20 C 3.985957 7.618194 9.510003 4.777724 6.036224 21 C 4.702077 8.696937 10.858522 6.093774 7.020750 22 C 6.074454 9.922232 11.660862 6.979746 7.924406 23 C 6.760552 10.195358 11.253559 6.785591 7.969847 24 C 6.291625 9.296975 9.958376 5.633315 7.115903 25 C 4.977299 7.979803 9.015315 4.498343 6.099998 26 C 5.268105 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661566 28 C 7.587669 4.072628 1.343918 4.032010 4.678479 29 C 7.827862 3.614576 2.348014 4.942613 5.155188 30 C 6.912356 2.344316 3.604249 4.792626 4.721436 31 C 5.598881 1.358205 4.058528 3.679693 3.692294 32 H 8.002566 6.945598 6.871617 4.782276 3.124723 33 H 6.827742 3.467170 4.998617 4.269096 2.134750 34 H 4.145753 4.777144 5.742488 0.975546 3.193697 35 H 2.841843 2.273526 6.216353 3.353538 4.124200 36 H 2.455347 7.231719 10.616987 6.063103 6.863531 37 H 4.426095 8.698959 11.377737 6.591590 7.270142 38 H 6.772663 10.780006 12.705976 7.999378 8.770027 39 H 7.115431 9.742448 9.805964 5.820257 7.443115 40 H 4.917228 7.367441 8.011213 3.651158 5.606940 41 H 6.571764 4.508057 2.586576 2.254011 3.769984 42 H 8.859710 4.504208 2.586969 5.985059 6.122849 43 H 7.344876 2.553704 4.504946 5.759096 5.450235 44 H 4.190000 2.293870 6.125117 3.357583 2.075242 45 H 3.523545 3.817226 6.768094 2.732916 2.039728 46 H 4.200603 4.644566 5.473279 2.609305 5.166146 47 H 3.440338 4.394060 6.573447 3.932696 5.958969 48 H 4.593709 3.479811 4.883605 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405338 0.000000 9 N 9.127670 11.195733 7.630029 0.000000 10 C 1.317289 1.358439 5.702916 9.877606 0.000000 11 C 2.201565 1.317425 5.651728 11.291462 2.085883 12 C 2.434166 3.601575 3.366754 10.030122 3.471992 13 C 3.305458 4.411159 2.973663 10.014700 4.294756 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928922 3.180147 10.371362 6.778246 16 C 4.701734 6.426040 1.299698 8.886655 5.971581 17 C 6.024703 8.043381 2.302629 7.750567 7.337473 18 C 5.222967 7.351339 1.381473 6.858663 6.522159 19 C 8.198873 10.327680 6.489939 1.156987 9.035110 20 C 5.596448 7.832397 2.467079 5.385031 6.807978 21 C 6.496071 8.747405 3.729604 4.825977 7.662629 22 C 7.214305 9.458677 4.874463 3.504820 8.268944 23 C 7.142373 9.340862 5.087480 2.591568 8.101205 24 C 6.330242 8.485366 4.253426 3.507516 7.291715 25 C 5.505248 7.692154 2.874890 4.829069 6.604212 26 C 4.049404 4.385670 4.434311 11.357796 4.680796 27 C 4.428622 4.484348 5.199638 11.543100 4.807038 28 C 5.516950 5.070737 6.545651 12.860907 5.664445 29 C 6.207322 5.543464 7.212756 13.939287 6.343546 30 C 5.943766 5.459937 6.686796 13.796042 6.248121 31 C 4.931892 4.901227 5.360140 12.569325 5.465817 32 H 2.097562 2.150169 6.317994 9.564799 1.080791 33 H 3.230396 2.144058 6.154385 12.243386 3.145152 34 H 3.198016 4.967350 1.952884 8.165283 4.324426 35 H 5.089133 6.144593 3.317534 10.940727 6.149938 36 H 6.896250 8.937441 3.344529 7.700268 8.193640 37 H 6.861410 9.070758 4.065383 5.629680 8.054660 38 H 8.040418 10.265466 5.831515 3.484193 9.062637 39 H 6.593184 8.630305 4.893833 3.489311 7.432062 40 H 5.103798 7.182460 2.528719 5.642978 6.180196 41 H 4.215580 4.531987 4.952706 10.747935 4.598492 42 H 7.154843 6.270296 8.285656 14.942885 7.170456 43 H 6.736186 6.136526 7.440092 14.699247 7.017248 44 H 3.260698 3.963286 4.084142 10.962326 4.120352 45 H 2.510912 4.179301 2.755041 9.206340 3.738938 46 H 5.626184 6.940572 3.005876 9.654559 6.647230 47 H 6.630827 7.919949 3.470565 10.541477 7.735754 48 H 6.094848 6.952464 4.187733 11.337918 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975920 2.527141 1.506715 2.481796 17 C 7.231230 4.806184 4.827124 3.916586 4.667193 18 C 6.671949 4.391130 4.280201 3.673764 4.351438 19 C 10.336933 8.958759 8.936026 8.923496 9.275004 20 C 7.371770 5.364813 5.292379 4.938435 5.488186 21 C 8.350950 6.398461 6.529375 6.144776 6.774783 22 C 9.221285 7.474600 7.595039 7.342052 7.890830 23 C 9.219841 7.666282 7.631701 7.541352 7.940096 24 C 8.340976 6.828373 6.606680 6.600963 6.881489 25 C 7.374141 5.635024 5.354001 5.240918 5.571446 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580501 2.535355 3.621631 3.665337 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702327 5.073128 4.347236 5.118541 5.097990 30 C 4.384549 4.384828 3.844026 4.417014 4.640884 31 C 3.694736 3.103790 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583177 4.880842 5.917544 34 H 4.342249 2.648816 1.931197 2.502539 3.100598 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155217 5.767152 5.886469 4.952468 5.664048 37 H 8.594256 6.547952 6.815891 6.306823 7.048567 38 H 10.055315 8.333192 8.554530 8.271954 8.869199 39 H 8.588046 7.286006 6.949565 7.077626 7.224008 40 H 6.829260 5.151171 4.640659 4.617631 4.799017 41 H 3.990298 3.823662 2.730554 3.865594 3.818445 42 H 5.532901 6.119875 5.430001 6.168893 6.061748 43 H 5.036892 5.061330 4.689296 5.087904 5.351955 44 H 2.734081 1.090068 2.183941 2.822209 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056038 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453493 2.418334 25 C 4.158848 3.753463 2.486646 3.719285 1.397793 26 C 3.869796 6.254683 5.767533 10.307004 6.776830 27 C 4.879857 7.248540 6.572462 10.556404 7.393288 28 C 6.129545 8.535115 7.920948 11.893994 8.770885 29 C 6.575778 8.987953 8.559432 12.933111 9.559752 30 C 5.868210 8.213342 7.964283 12.739845 9.098864 31 C 4.528699 6.855393 6.612106 11.493220 7.768673 32 H 6.751824 7.928889 7.026130 8.816137 7.098819 33 H 5.744775 7.656024 7.228766 11.259760 8.076939 34 H 2.467273 4.218270 3.204008 7.109720 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821449 2.743447 2.723897 4.582590 2.157506 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779626 4.020341 2.684836 4.592614 2.146828 41 H 4.903426 7.154518 6.304343 9.804181 6.939062 42 H 7.639336 10.053448 9.635281 13.952137 10.629983 43 H 6.507178 8.765583 8.657461 13.625015 9.866913 44 H 3.397378 5.168233 5.019738 9.875382 6.133313 45 H 2.561049 3.946383 3.543884 8.121182 4.481855 46 H 2.769888 4.798004 4.201679 8.595241 5.103346 47 H 2.685931 4.466488 4.389505 9.436521 5.581849 48 H 3.436698 5.699862 5.407985 10.257079 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040454 9.082100 9.041517 7.941090 6.731914 27 C 8.716776 9.626865 9.388705 8.175440 7.089939 28 C 10.096944 11.008850 10.748986 9.515159 8.452069 29 C 10.847954 11.858890 11.725694 10.547467 9.403869 30 C 10.320651 11.430094 11.458571 10.375099 9.144405 31 C 8.965935 10.097700 10.184765 9.151947 7.891093 32 H 7.860114 8.297169 8.026041 7.273453 6.779120 33 H 9.084976 10.039376 10.093028 9.195334 8.148804 34 H 5.125496 6.013244 5.855769 4.742172 3.559111 35 H 6.797689 8.066537 8.396161 7.543701 6.170767 36 H 2.929156 4.245968 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281447 9.077271 8.707457 7.441537 6.456936 42 H 11.924988 12.925355 12.764093 11.565606 10.443206 43 H 11.041027 12.202609 12.315046 11.278547 10.015391 44 H 7.088293 8.241849 8.554321 7.783736 6.553580 45 H 5.413178 6.510402 6.809741 6.096583 4.911530 46 H 6.457068 7.444763 7.323635 6.168415 4.938039 47 H 6.777592 7.933564 8.086884 7.122834 5.810630 48 H 7.837583 8.941630 8.944113 7.835838 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647899 6.481399 7.248876 7.254950 33 H 3.143352 3.631260 4.037488 4.053794 3.612002 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308623 8.323801 9.604948 10.027234 9.208443 37 H 8.336659 9.153041 10.518452 11.155139 10.503817 38 H 10.057357 10.647590 12.031168 12.851056 12.375858 39 H 8.167610 8.218666 9.506722 10.632004 10.600633 40 H 5.917613 6.159583 7.500037 8.501804 8.334692 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957172 4.024982 45 H 3.460288 4.489796 5.708506 6.125770 5.418168 46 H 3.319374 3.650648 4.732867 5.439520 5.223032 47 H 4.010417 4.727010 5.639304 5.963912 5.412875 48 H 2.673591 3.195736 3.931868 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953909 4.925421 0.000000 35 H 2.823178 7.125535 4.807303 3.501507 0.000000 36 H 7.853483 8.734428 8.586573 5.257767 5.208229 37 H 9.127841 8.318725 9.264388 5.652903 6.806468 38 H 11.028360 9.047188 10.877903 7.035115 8.933801 39 H 9.452474 7.325481 9.465645 5.025000 8.083102 40 H 7.139363 6.424914 7.563156 2.775633 5.630856 41 H 3.363095 5.297695 4.176875 3.177366 4.518861 42 H 3.383894 8.033405 4.818174 6.932241 6.048318 43 H 2.131928 8.044215 4.130809 6.555809 4.557421 44 H 2.788379 5.156168 2.700322 3.637927 2.575056 45 H 4.093897 4.587230 3.794581 2.552582 3.023264 46 H 4.244820 7.389573 6.232608 2.674052 3.059627 47 H 4.434443 8.579525 6.846443 3.908768 2.518377 48 H 3.076383 7.890700 5.746286 3.772770 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829090 10.120228 7.382068 5.480883 42 H 11.088648 12.237522 13.922618 11.609476 9.521030 43 H 9.711303 11.140009 13.116333 11.557266 9.248399 44 H 6.063988 7.097099 9.046817 8.298572 6.114169 45 H 4.854867 5.511913 7.326706 6.668301 4.602363 46 H 5.806277 6.889200 8.469981 6.394345 4.056839 47 H 5.354092 6.961455 8.863528 7.541159 5.151312 48 H 6.693230 8.111948 9.929901 8.103368 5.716804 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955853 4.499716 0.000000 45 H 4.572654 7.183338 6.061999 1.771437 0.000000 46 H 3.491641 6.394381 6.056850 4.763875 4.403370 47 H 4.895425 6.878317 5.991852 4.922462 4.823799 48 H 3.557345 5.139908 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933158744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000061 -0.000006 0.000000 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2455 2211. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000129 -0.000000440 -0.000000473 2 9 0.000000137 0.000000094 -0.000000018 3 9 0.000000621 0.000000834 0.000000337 4 8 0.000000129 0.000000160 0.000000120 5 7 -0.000000152 0.000000371 0.000000325 6 7 -0.000000221 -0.000000024 0.000000570 7 7 -0.000000445 0.000000382 0.000000648 8 7 -0.000000093 -0.000000174 -0.000000293 9 7 -0.000000444 -0.000000435 -0.000000117 10 6 -0.000000350 0.000000157 0.000000818 11 6 -0.000000207 0.000000196 0.000000530 12 6 -0.000000196 -0.000000056 0.000000157 13 6 0.000000083 0.000000148 0.000000043 14 6 0.000000187 0.000000014 -0.000000215 15 6 0.000000387 0.000000078 -0.000000381 16 6 0.000000124 -0.000000260 -0.000000265 17 6 -0.000000234 -0.000000544 -0.000000453 18 6 -0.000000106 -0.000000395 -0.000000344 19 6 -0.000000293 -0.000000494 -0.000000053 20 6 -0.000000199 -0.000000413 -0.000000277 21 6 -0.000000387 -0.000000611 -0.000000305 22 6 -0.000000470 -0.000000604 -0.000000265 23 6 -0.000000312 -0.000000423 -0.000000157 24 6 -0.000000145 -0.000000216 -0.000000165 25 6 -0.000000107 -0.000000202 -0.000000213 26 6 0.000000224 0.000000297 0.000000120 27 6 0.000000385 0.000000479 0.000000185 28 6 0.000000435 0.000000675 0.000000283 29 6 0.000000501 0.000000642 0.000000217 30 6 0.000000368 0.000000447 0.000000140 31 6 0.000000219 0.000000287 0.000000078 32 1 -0.000000348 0.000000265 0.000000863 33 1 -0.000000068 0.000000259 0.000000632 34 1 0.000000082 0.000000088 -0.000000026 35 1 0.000000112 -0.000000074 -0.000000264 36 1 -0.000000289 -0.000000690 -0.000000551 37 1 -0.000000468 -0.000000745 -0.000000373 38 1 -0.000000565 -0.000000772 -0.000000287 39 1 -0.000000030 -0.000000090 -0.000000069 40 1 0.000000050 -0.000000058 -0.000000146 41 1 0.000000358 0.000000518 0.000000216 42 1 0.000000573 0.000000768 0.000000296 43 1 0.000000347 0.000000417 0.000000115 44 1 -0.000000146 -0.000000051 0.000000157 45 1 -0.000000222 -0.000000128 0.000000109 46 1 0.000000414 0.000000152 -0.000000339 47 1 0.000000407 -0.000000032 -0.000000559 48 1 0.000000483 0.000000202 -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 0.000000169 RMS 0.000000041 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= -2.77D-11 DEPred=-6.29D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00260 0.00324 0.00364 0.00787 Eigenvalues --- 0.00980 0.01032 0.01346 0.01508 0.01655 Eigenvalues --- 0.01824 0.01917 0.02015 0.02121 0.02130 Eigenvalues --- 0.02177 0.02189 0.02216 0.02222 0.02226 Eigenvalues --- 0.02234 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02284 0.02295 0.02305 0.02322 0.02333 Eigenvalues --- 0.02500 0.02517 0.02574 0.03297 0.04350 Eigenvalues --- 0.04729 0.05034 0.05124 0.05456 0.05553 Eigenvalues --- 0.05633 0.05961 0.06608 0.06866 0.06953 Eigenvalues --- 0.07241 0.08314 0.09036 0.09548 0.12707 Eigenvalues --- 0.15416 0.15600 0.15848 0.15965 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16040 0.16512 0.17416 0.17547 Eigenvalues --- 0.19247 0.19307 0.20967 0.22032 0.22245 Eigenvalues --- 0.22752 0.22995 0.23252 0.23552 0.23812 Eigenvalues --- 0.24088 0.24630 0.24903 0.24987 0.25035 Eigenvalues --- 0.25105 0.25417 0.25771 0.25854 0.26751 Eigenvalues --- 0.27861 0.29182 0.29548 0.30484 0.31097 Eigenvalues --- 0.32873 0.34037 0.34258 0.34591 0.34689 Eigenvalues --- 0.34727 0.34955 0.35056 0.35248 0.35469 Eigenvalues --- 0.35533 0.35567 0.35585 0.35592 0.35652 Eigenvalues --- 0.35810 0.35983 0.36096 0.36328 0.37785 Eigenvalues --- 0.39544 0.39682 0.40334 0.42317 0.42780 Eigenvalues --- 0.43421 0.44054 0.46090 0.46148 0.46627 Eigenvalues --- 0.47100 0.47274 0.47418 0.47940 0.48263 Eigenvalues --- 0.48485 0.49056 0.50303 0.52020 0.52321 Eigenvalues --- 0.53056 0.53965 0.55563 0.58715 0.59804 Eigenvalues --- 0.65865 0.69116 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.26614851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65583 0.34417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 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0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.364166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928254 6.666797 2 9 0 -2.010740 10.807683 2.820759 3 9 0 2.349015 9.406349 -0.071950 4 8 0 1.087312 8.425773 4.448299 5 7 0 1.127532 11.186778 5.096720 6 7 0 2.119167 10.907678 5.972499 7 7 0 2.735340 12.581993 4.589398 8 7 0 -0.487348 7.382556 6.488943 9 7 0 3.761467 4.252721 11.999756 10 6 0 3.055886 11.767503 5.628249 11 6 0 1.517481 12.184092 4.282637 12 6 0 -0.104802 10.428553 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346834 8.332258 4.367487 15 6 0 -1.354427 7.107845 3.441630 16 6 0 -1.471172 7.876927 5.798363 17 6 0 -2.190565 7.235637 8.031526 18 6 0 -0.870981 7.018648 7.765213 19 6 0 2.981971 4.723797 11.286249 20 6 0 0.123612 6.437373 8.684356 21 6 0 -0.112489 6.380316 10.061753 22 6 0 0.818373 5.817790 10.916925 23 6 0 2.013413 5.306414 10.402802 24 6 0 2.264325 5.366713 9.029864 25 6 0 1.324688 5.928416 8.182157 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168859 9.310345 1.952776 28 6 0 1.266858 9.753450 0.645388 29 6 0 0.295526 10.538310 0.050608 30 6 0 -0.817124 10.888804 0.804694 31 6 0 -0.912045 10.444210 2.109790 32 1 0 4.002408 11.814550 6.147857 33 1 0 0.888634 12.583476 3.500060 34 1 0 0.945321 8.005934 5.317358 35 1 0 -2.208102 8.961269 4.132529 36 1 0 -2.740510 7.011538 8.932605 37 1 0 -1.024873 6.794553 10.475512 38 1 0 0.629596 5.779391 11.983387 39 1 0 3.192194 4.971486 8.633065 40 1 0 1.514444 5.970875 7.116926 41 1 0 1.950853 8.701011 2.384540 42 1 0 0.412444 10.864222 -0.975670 43 1 0 -1.611960 11.500801 0.395483 44 1 0 -0.927137 11.085603 4.823356 45 1 0 -0.254335 10.104960 6.136241 46 1 0 -0.464715 6.500678 3.615415 47 1 0 -2.238551 6.494283 3.627273 48 1 0 -1.365825 7.414830 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794379 0.000000 5 N 5.468536 3.895186 5.601526 2.836409 0.000000 6 N 5.941242 5.196114 6.232350 3.089946 1.352118 7 N 7.652994 5.366706 5.653505 4.473262 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360990 9 N 9.344259 12.670434 13.201552 9.032717 10.132653 10 C 7.223347 5.871453 6.210232 4.053976 2.082861 11 C 6.630904 4.059548 5.231609 3.786482 1.345149 12 C 4.113034 3.000331 5.821065 2.421939 1.446947 13 C 4.043267 2.871713 4.880549 1.404926 2.497715 14 C 2.845591 2.993471 5.875507 2.437282 3.847409 15 C 3.701009 3.808547 5.598558 2.951679 5.053429 16 C 1.736377 4.212671 7.168929 2.944443 4.266226 17 C 1.719250 6.320123 9.538664 5.000042 5.935855 18 C 2.540901 6.332730 8.802875 4.100833 5.337436 19 C 8.190257 11.558779 12.301854 8.003245 9.138891 20 C 3.985958 7.618192 9.510002 4.777723 6.036211 21 C 4.702077 8.696950 10.858536 6.093791 7.020775 22 C 6.074454 9.922239 11.660874 6.979758 7.924418 23 C 6.760554 10.195350 11.253556 6.785586 7.969816 24 C 6.291629 9.296953 9.958356 5.633289 7.115833 25 C 4.977303 7.979782 9.015294 4.498314 6.099931 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032009 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912366 2.344316 3.604249 4.792625 4.721437 31 C 5.598893 1.358205 4.058528 3.679693 3.692294 32 H 8.002593 6.945597 6.871618 4.782269 3.124724 33 H 6.827773 3.467169 4.998610 4.269089 2.134750 34 H 4.145759 4.777144 5.742487 0.975546 3.193689 35 H 2.841845 2.273530 6.216354 3.353539 4.124199 36 H 2.455346 7.231732 10.616986 6.063108 6.863555 37 H 4.426093 8.698988 11.377765 6.591623 7.270205 38 H 6.772661 10.780022 12.705998 7.999400 8.770060 39 H 7.115435 9.742414 9.805930 5.820215 7.443012 40 H 4.917234 7.367408 8.011175 3.651101 5.606833 41 H 6.571764 4.508057 2.586576 2.254010 3.769989 42 H 8.859715 4.504208 2.586970 5.985058 6.122852 43 H 7.344887 2.553703 4.504947 5.759096 5.450235 44 H 4.190032 2.293868 6.125119 3.357583 2.075242 45 H 3.523576 3.817225 6.768096 2.732917 2.039728 46 H 4.200586 4.644563 5.473268 2.609305 5.166145 47 H 3.440308 4.394063 6.573442 3.932697 5.958969 48 H 4.593692 3.479808 4.883603 3.355289 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405321 0.000000 9 N 9.127619 11.195674 7.630030 0.000000 10 C 1.317289 1.358439 5.702899 9.877544 0.000000 11 C 2.201566 1.317425 5.651714 11.291414 2.085883 12 C 2.434166 3.601575 3.366744 10.030095 3.471991 13 C 3.305458 4.411153 2.973659 10.014689 4.294753 14 C 4.606736 5.896918 2.478150 10.049323 5.724891 15 C 5.736714 6.928915 3.180158 10.371385 6.778243 16 C 4.701735 6.426040 1.299697 8.886656 5.971581 17 C 6.024722 8.043402 2.302628 7.750569 7.337493 18 C 5.222965 7.351338 1.381473 6.858664 6.522156 19 C 8.198827 10.327627 6.489940 1.156987 9.035055 20 C 5.596431 7.832379 2.467080 5.385032 6.807959 21 C 6.496098 8.747434 3.729608 4.825976 7.662659 22 C 7.214317 9.458689 4.874466 3.504820 8.268956 23 C 7.142333 9.340819 5.087481 2.591568 8.101159 24 C 6.330154 8.485273 4.253423 3.507516 7.291616 25 C 5.505164 7.692070 2.874886 4.829069 6.604122 26 C 4.049407 4.385664 4.434308 11.357787 4.680794 27 C 4.428627 4.484341 5.199635 11.543093 4.807037 28 C 5.516955 5.070730 6.545649 12.860901 5.664445 29 C 6.207326 5.543460 7.212755 13.939279 6.343547 30 C 5.943768 5.459934 6.686794 13.796032 6.248120 31 C 4.931893 4.901223 5.360138 12.569315 5.465815 32 H 2.097562 2.150169 6.317977 9.564728 1.080792 33 H 3.230397 2.144057 6.154374 12.243344 3.145152 34 H 3.198006 4.967334 1.952883 8.165276 4.324412 35 H 5.089131 6.144590 3.317532 10.940724 6.149935 36 H 6.896274 8.937469 3.344529 7.700273 8.193666 37 H 6.861480 9.070832 4.065392 5.629679 8.054736 38 H 8.040455 10.265507 5.831520 3.484193 9.062678 39 H 6.593056 8.630167 4.893827 3.489312 7.431914 40 H 5.103668 7.182330 2.528711 5.642977 6.180056 41 H 4.215585 4.531979 4.952704 10.747929 4.598491 42 H 7.154848 6.270292 8.285655 14.942877 7.170457 43 H 6.736187 6.136523 7.440091 14.699236 7.017247 44 H 3.260698 3.963289 4.084134 10.962298 4.120353 45 H 2.510911 4.179302 2.755028 9.206312 3.738939 46 H 5.626184 6.940561 3.005892 9.654590 6.647223 47 H 6.630826 7.919943 3.470576 10.541503 7.735750 48 H 6.094851 6.952459 4.187744 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800846 2.546285 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231250 4.806202 4.827131 3.916585 4.667184 18 C 6.671949 4.391132 4.280203 3.673765 4.351442 19 C 10.336891 8.958734 8.936017 8.923498 9.275025 20 C 7.371756 5.364805 5.292376 4.938437 5.488197 21 C 8.350976 6.398483 6.529390 6.144783 6.774787 22 C 9.221297 7.474610 7.595048 7.342057 7.890839 23 C 9.219806 7.666262 7.631694 7.541354 7.940115 24 C 8.340899 6.828323 6.606654 6.600961 6.881516 25 C 7.374069 5.634975 5.353974 5.240915 5.571472 26 C 3.312531 2.514834 1.525451 2.537102 2.999974 27 C 3.715940 3.580503 2.535355 3.621629 3.665333 28 C 4.381828 4.716010 3.805715 4.764998 4.657181 29 C 4.702323 5.073128 4.347236 5.118541 5.097986 30 C 4.384546 4.384828 3.844026 4.417015 4.640881 31 C 3.694733 3.103790 2.557415 3.121951 3.619507 32 H 3.128973 4.458040 5.221407 6.626498 7.627085 33 H 1.080455 2.865656 3.583173 4.880840 5.917539 34 H 4.342236 2.648812 1.931197 2.502542 3.100607 35 H 4.928396 2.743328 2.164446 1.092082 2.154364 36 H 8.155243 5.767174 5.886477 4.952467 5.664036 37 H 8.594323 6.548003 6.815923 6.306834 7.048563 38 H 10.055351 8.333218 8.554549 8.271961 8.869202 39 H 8.587932 7.285934 6.949525 7.077621 7.224043 40 H 6.829148 5.151092 4.640611 4.617625 4.799055 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119876 5.430001 6.168892 6.061744 43 H 5.036890 5.061329 4.689296 5.087905 5.351953 44 H 2.734083 1.090068 2.183941 2.822210 4.232528 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056028 4.216840 2.778459 2.167587 1.091074 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933113 3.762761 2.453493 2.418334 25 C 4.158846 3.753468 2.486646 3.719285 1.397793 26 C 3.869797 6.254689 5.767534 10.306996 6.776829 27 C 4.879856 7.248542 6.572462 10.556397 7.393287 28 C 6.129544 8.535116 7.920948 11.893988 8.770883 29 C 6.575779 8.987956 8.559433 12.933104 9.559751 30 C 5.868213 8.213348 7.964285 12.739837 9.098863 31 C 4.528702 6.855401 6.612108 11.493211 7.768671 32 H 6.751823 7.928908 7.026126 8.816073 7.098798 33 H 5.744779 7.656045 7.228768 11.259722 8.076928 34 H 2.467275 4.218276 3.204010 7.109714 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596984 2.931636 37 H 4.821456 2.743439 2.723898 4.582589 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870462 4.631784 2.673000 3.401125 40 H 3.779623 4.020350 2.684838 4.592613 2.146828 41 H 4.903423 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053451 9.635282 13.952131 10.629982 43 H 6.507181 8.765590 8.657464 13.625006 9.866911 44 H 3.397383 5.168253 5.019741 9.875357 6.133305 45 H 2.561052 3.946405 3.543886 8.121156 4.481845 46 H 2.769888 4.797996 4.201687 8.595269 5.103362 47 H 2.685928 4.466470 4.389506 9.436546 5.581859 48 H 3.436698 5.699854 5.407990 10.257101 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040469 9.082110 9.041511 7.941067 6.731890 27 C 8.716791 9.626877 9.388700 8.175418 7.089916 28 C 10.096959 11.008862 10.748982 9.515138 8.452048 29 C 10.847968 11.858900 11.725689 10.547446 9.403849 30 C 10.320665 11.430103 11.458565 10.375078 9.144385 31 C 8.965949 10.097709 10.184758 9.151925 7.891071 32 H 7.860144 8.297181 8.025989 7.273342 6.779022 33 H 9.085001 10.039388 10.092997 9.195266 8.148741 34 H 5.125513 6.013255 5.855764 4.742147 3.559083 35 H 6.797692 8.066539 8.396159 7.543695 6.170761 36 H 2.929149 4.245964 5.260106 5.269087 4.273426 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146301 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281462 9.077283 8.707453 7.441515 6.456913 42 H 11.925002 12.925365 12.764089 11.565586 10.443187 43 H 11.041040 12.202618 12.315040 11.278527 10.015372 44 H 7.088313 8.241859 8.554301 7.783690 6.553536 45 H 5.413201 6.510412 6.809719 6.096531 4.911477 46 H 6.457076 7.444777 7.323661 6.168452 4.938074 47 H 6.777586 7.933565 8.086905 7.122872 5.810667 48 H 7.837588 8.941640 8.944133 7.835865 6.553260 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654476 5.647898 6.481399 7.248876 7.254950 33 H 3.143346 3.631253 4.037481 4.053788 3.611997 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308629 8.323803 9.604949 10.027238 9.208450 37 H 8.336689 9.153070 10.518481 11.155168 10.503846 38 H 10.057375 10.647610 12.031188 12.851075 12.375875 39 H 8.167573 8.218629 9.506687 10.631970 10.600599 40 H 5.917571 6.159540 7.499999 8.501769 8.334657 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024982 45 H 3.460288 4.489797 5.708507 6.125771 5.418168 46 H 3.319368 3.650638 4.732857 5.439511 5.223025 47 H 4.010416 4.727007 5.639300 5.963911 5.412876 48 H 2.673591 3.195735 3.931866 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953894 4.925411 0.000000 35 H 2.823181 7.125532 4.807304 3.501509 0.000000 36 H 7.853491 8.734454 8.586601 5.257773 5.208228 37 H 9.127871 8.318805 9.264451 5.652933 6.806477 38 H 11.028378 9.047233 10.877936 7.035135 8.933804 39 H 9.452439 7.325315 9.465544 5.024961 8.083093 40 H 7.139327 6.424764 7.563058 2.775574 5.630847 41 H 3.363095 5.297694 4.176868 3.177365 4.518861 42 H 3.383894 8.033406 4.818168 6.932241 6.048321 43 H 2.131927 8.044214 4.130806 6.555809 4.557425 44 H 2.788379 5.156169 2.700326 3.637924 2.575055 45 H 4.093896 4.587231 3.794583 2.552578 3.023260 46 H 4.244815 7.389567 6.232599 2.674062 3.059627 47 H 4.434444 8.579520 6.846440 3.908775 2.518379 48 H 3.076381 7.890699 5.746281 3.772781 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317554 0.000000 38 H 4.709892 2.457949 0.000000 39 H 6.280805 4.949933 4.294679 0.000000 40 H 4.741762 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829119 10.120250 7.382029 5.480837 42 H 11.088652 12.237551 13.922637 11.609442 9.520996 43 H 9.711311 11.140037 13.116350 11.557232 9.248367 44 H 6.064012 7.097149 9.046842 8.298506 6.114100 45 H 4.854892 5.511968 7.326732 6.668227 4.602280 46 H 5.806267 6.889200 8.469990 6.394390 4.056889 47 H 5.354070 6.961433 8.863520 7.541211 5.151370 48 H 6.693218 8.111947 9.929907 8.103401 5.716837 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499715 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491631 6.394371 6.056844 4.763873 4.403371 47 H 4.895421 6.878316 5.991854 4.922463 4.823798 48 H 3.557346 5.139905 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938306912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000007 -0.000015 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2634 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000079 -0.000000507 -0.000000541 2 9 0.000000100 0.000000072 0.000000022 3 9 0.000000493 0.000000887 0.000000427 4 8 -0.000000058 0.000000256 0.000000055 5 7 -0.000000191 -0.000000200 0.000000446 6 7 -0.000000376 0.000000210 0.000000337 7 7 -0.000000355 0.000000340 0.000000902 8 7 0.000000147 -0.000000277 -0.000000014 9 7 -0.000000410 -0.000000455 -0.000000079 10 6 -0.000000279 0.000000184 0.000000718 11 6 0.000000043 0.000000473 0.000000562 12 6 -0.000000217 0.000000040 0.000000325 13 6 0.000000407 0.000000166 -0.000000031 14 6 0.000000065 -0.000000247 -0.000000223 15 6 0.000000569 0.000000103 -0.000000392 16 6 -0.000000248 -0.000000002 -0.000000411 17 6 -0.000000156 -0.000000531 -0.000000376 18 6 -0.000000184 -0.000000401 -0.000000451 19 6 -0.000000273 -0.000000498 -0.000000037 20 6 -0.000000183 -0.000000428 -0.000000215 21 6 -0.000000356 -0.000000531 -0.000000431 22 6 -0.000000347 -0.000000640 -0.000000237 23 6 -0.000000436 -0.000000356 -0.000000261 24 6 -0.000000109 -0.000000244 -0.000000136 25 6 -0.000000219 -0.000000238 -0.000000117 26 6 0.000000189 0.000000322 0.000000097 27 6 0.000000286 0.000000556 0.000000179 28 6 0.000000671 0.000000570 0.000000153 29 6 0.000000416 0.000000662 0.000000311 30 6 0.000000348 0.000000457 0.000000086 31 6 0.000000281 0.000000232 0.000000145 32 1 -0.000000426 0.000000268 0.000000834 33 1 -0.000000212 0.000000219 0.000000489 34 1 0.000000010 0.000000080 0.000000053 35 1 0.000000138 -0.000000081 -0.000000306 36 1 -0.000000269 -0.000000740 -0.000000547 37 1 -0.000000489 -0.000000692 -0.000000412 38 1 -0.000000517 -0.000000753 -0.000000303 39 1 -0.000000097 -0.000000123 -0.000000034 40 1 -0.000000012 -0.000000085 -0.000000193 41 1 0.000000376 0.000000506 0.000000215 42 1 0.000000590 0.000000775 0.000000265 43 1 0.000000369 0.000000419 0.000000095 44 1 -0.000000133 -0.000000019 0.000000099 45 1 -0.000000216 -0.000000114 0.000000139 46 1 0.000000351 0.000000149 -0.000000364 47 1 0.000000357 -0.000000034 -0.000000547 48 1 0.000000479 0.000000248 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 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 0.000000239 RMS 0.000000050 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= 3.55D-11 DEPred=-2.36D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00269 0.00325 0.00373 0.00786 Eigenvalues --- 0.00976 0.01031 0.01352 0.01473 0.01649 Eigenvalues --- 0.01824 0.01917 0.02016 0.02120 0.02129 Eigenvalues --- 0.02176 0.02189 0.02216 0.02222 0.02226 Eigenvalues --- 0.02235 0.02238 0.02248 0.02263 0.02267 Eigenvalues --- 0.02284 0.02294 0.02305 0.02311 0.02333 Eigenvalues --- 0.02492 0.02514 0.02574 0.03305 0.04320 Eigenvalues --- 0.04710 0.04984 0.05117 0.05446 0.05545 Eigenvalues --- 0.05631 0.05961 0.06592 0.06835 0.06953 Eigenvalues --- 0.07234 0.08312 0.09025 0.09514 0.12663 Eigenvalues --- 0.15390 0.15525 0.15847 0.15954 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16038 0.16517 0.17363 0.17544 Eigenvalues --- 0.19120 0.19306 0.20972 0.22030 0.22172 Eigenvalues --- 0.22682 0.22999 0.23198 0.23552 0.23783 Eigenvalues --- 0.24066 0.24631 0.24880 0.24986 0.25029 Eigenvalues --- 0.25106 0.25374 0.25707 0.25849 0.26665 Eigenvalues --- 0.27743 0.29153 0.29548 0.30438 0.31082 Eigenvalues --- 0.32861 0.33915 0.34222 0.34589 0.34677 Eigenvalues --- 0.34726 0.34947 0.35028 0.35230 0.35468 Eigenvalues --- 0.35533 0.35565 0.35582 0.35589 0.35650 Eigenvalues --- 0.35808 0.35947 0.36091 0.36297 0.37633 Eigenvalues --- 0.39512 0.39617 0.40253 0.42318 0.42779 Eigenvalues --- 0.43411 0.43986 0.45955 0.46098 0.46627 Eigenvalues --- 0.47082 0.47273 0.47418 0.47895 0.48241 Eigenvalues --- 0.48472 0.49007 0.50242 0.52007 0.52292 Eigenvalues --- 0.53056 0.53960 0.55518 0.58828 0.59800 Eigenvalues --- 0.65772 0.69122 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.29327578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27545212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11274 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23099 D6 -0.87996 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00001 0.00001 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00000 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0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.455363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928254 6.666794 2 9 0 -2.010745 10.807674 2.820757 3 9 0 2.349022 9.406367 -0.071947 4 8 0 1.087315 8.425777 4.448300 5 7 0 1.127524 11.186779 5.096724 6 7 0 2.119154 10.907684 5.972509 7 7 0 2.735325 12.582007 4.589416 8 7 0 -0.487345 7.382548 6.488938 9 7 0 3.761463 4.252714 11.999755 10 6 0 3.055870 11.767516 5.628267 11 6 0 1.517470 12.184098 4.282646 12 6 0 -0.104809 10.428550 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346830 8.332250 4.367482 15 6 0 -1.354413 7.107837 3.441625 16 6 0 -1.471170 7.876920 5.798358 17 6 0 -2.190561 7.235640 8.031525 18 6 0 -0.870977 7.018646 7.765209 19 6 0 2.981968 4.723791 11.286248 20 6 0 0.123614 6.437370 8.684353 21 6 0 -0.112462 6.380369 10.061756 22 6 0 0.818399 5.817841 10.916929 23 6 0 2.013412 5.306409 10.402800 24 6 0 2.264299 5.366653 9.029855 25 6 0 1.324664 5.928358 8.182147 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168863 9.310354 1.952776 28 6 0 1.266863 9.753461 0.645389 29 6 0 0.295528 10.538317 0.050610 30 6 0 -0.817126 10.888804 0.804694 31 6 0 -0.912046 10.444207 2.109789 32 1 0 4.002388 11.814568 6.147881 33 1 0 0.888625 12.583479 3.500066 34 1 0 0.945323 8.005934 5.317357 35 1 0 -2.208100 8.961257 4.132520 36 1 0 -2.740503 7.011543 8.932605 37 1 0 -1.024824 6.794652 10.475517 38 1 0 0.629642 5.779485 11.983396 39 1 0 3.192147 4.971382 8.633052 40 1 0 1.514400 5.970776 7.116911 41 1 0 1.950859 8.701022 2.384541 42 1 0 0.412446 10.864232 -0.975667 43 1 0 -1.611964 11.500798 0.395482 44 1 0 -0.927145 11.085598 4.823354 45 1 0 -0.254343 10.104957 6.136240 46 1 0 -0.464700 6.500672 3.615415 47 1 0 -2.238537 6.494272 3.627262 48 1 0 -1.365806 7.414822 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233238 4.794381 0.000000 5 N 5.468524 3.895186 5.601525 2.836407 0.000000 6 N 5.941229 5.196114 6.232354 3.089946 1.352118 7 N 7.652981 5.366711 5.653514 4.473265 2.188389 8 N 2.551934 5.244786 7.428730 2.780663 4.360990 9 N 9.344257 12.670434 13.201557 9.032718 10.132657 10 C 7.223334 5.871456 6.210241 4.053980 2.082861 11 C 6.630893 4.059553 5.231611 3.786483 1.345149 12 C 4.113023 3.000330 5.821064 2.421938 1.446947 13 C 4.043263 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701016 3.808549 5.598559 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320116 9.538665 5.000040 5.935844 18 C 2.540900 6.332726 8.802876 4.100831 5.337430 19 C 8.190254 11.558779 12.301859 8.003246 9.138894 20 C 3.985957 7.618189 9.510003 4.777722 6.036207 21 C 4.702077 8.696930 10.858522 6.093772 7.020733 22 C 6.074454 9.922222 11.660862 6.979743 7.924382 23 C 6.760551 10.195348 11.253560 6.785586 7.969818 24 C 6.291625 9.296968 9.958376 5.633310 7.115873 25 C 4.977299 7.979798 9.015315 4.498338 6.099975 26 C 5.268110 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032011 4.678482 29 C 7.827864 3.614576 2.348014 4.942614 5.155191 30 C 6.912361 2.344316 3.604249 4.792626 4.721438 31 C 5.598887 1.358205 4.058528 3.679693 3.692295 32 H 8.002578 6.945600 6.871631 4.782273 3.124723 33 H 6.827764 3.467173 4.998607 4.269088 2.134750 34 H 4.145756 4.777143 5.742489 0.975546 3.193689 35 H 2.841845 2.273528 6.216352 3.353538 4.124201 36 H 2.455348 7.231725 10.616987 6.063105 6.863542 37 H 4.426094 8.698950 11.377736 6.591589 7.270130 38 H 6.772663 10.779995 12.705976 7.999375 8.770004 39 H 7.115431 9.742442 9.805965 5.820250 7.443081 40 H 4.917228 7.367440 8.011214 3.651152 5.606917 41 H 6.571764 4.508056 2.586576 2.254012 3.769988 42 H 8.859712 4.504208 2.586969 5.985059 6.122852 43 H 7.344881 2.553704 4.504946 5.759096 5.450236 44 H 4.190022 2.293867 6.125116 3.357583 2.075242 45 H 3.523563 3.817223 6.768096 2.732917 2.039728 46 H 4.200592 4.644567 5.473274 2.609305 5.166145 47 H 3.440321 4.394062 6.573442 3.932696 5.958969 48 H 4.593700 3.479812 4.883600 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405323 0.000000 9 N 9.127623 11.195678 7.630029 0.000000 10 C 1.317289 1.358439 5.702900 9.877549 0.000000 11 C 2.201565 1.317425 5.651716 11.291418 2.085883 12 C 2.434165 3.601575 3.366745 10.030098 3.471991 13 C 3.305459 4.411156 2.973660 10.014691 4.294756 14 C 4.606736 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180155 10.371379 6.778245 16 C 4.701732 6.426039 1.299698 8.886655 5.971578 17 C 6.024707 8.043389 2.302629 7.750567 7.337478 18 C 5.222957 7.351331 1.381473 6.858663 6.522148 19 C 8.198830 10.327630 6.489939 1.156987 9.035058 20 C 5.596426 7.832375 2.467079 5.385031 6.807954 21 C 6.496048 8.747383 3.729602 4.825977 7.662604 22 C 7.214274 9.458645 4.874462 3.504820 8.268908 23 C 7.142335 9.340820 5.087480 2.591568 8.101159 24 C 6.330202 8.485322 4.253427 3.507516 7.291668 25 C 5.505216 7.692120 2.874892 4.829069 6.604175 26 C 4.049409 4.385670 4.434308 11.357789 4.680799 27 C 4.428630 4.484349 5.199636 11.543096 4.807044 28 C 5.516958 5.070739 6.545650 12.860905 5.664453 29 C 6.207329 5.543468 7.212755 13.939282 6.343554 30 C 5.943770 5.459942 6.686794 13.796035 6.248127 31 C 4.931895 4.901230 5.360137 12.569316 5.465820 32 H 2.097562 2.150169 6.317977 9.564733 1.080791 33 H 3.230396 2.144058 6.154375 12.243347 3.145152 34 H 3.198008 4.967338 1.952882 8.165277 4.324415 35 H 5.089133 6.144594 3.317533 10.940725 6.149938 36 H 6.896257 8.937452 3.344529 7.700267 8.193648 37 H 6.861393 9.070743 4.065381 5.629680 8.054642 38 H 8.040388 10.265434 5.831513 3.484193 9.062602 39 H 6.593140 8.630255 4.893834 3.489312 7.432008 40 H 5.103767 7.182427 2.528722 5.642978 6.180160 41 H 4.215589 4.531987 4.952705 10.747934 4.598499 42 H 7.154851 6.270301 8.285655 14.942881 7.170465 43 H 6.736189 6.136531 7.440091 14.699238 7.017253 44 H 3.260697 3.963288 4.084137 10.962303 4.120352 45 H 2.510909 4.179301 2.755031 9.206316 3.738936 46 H 5.626184 6.940567 3.005886 9.654581 6.647227 47 H 6.630826 7.919947 3.470575 10.541500 7.735752 48 H 6.094849 6.952462 4.187740 11.337935 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481796 17 C 7.231240 4.806193 4.827128 3.916586 4.667189 18 C 6.671943 4.391127 4.280201 3.673764 4.351442 19 C 10.336894 8.958737 8.936018 8.923497 9.275019 20 C 7.371753 5.364803 5.292375 4.938436 5.488195 21 C 8.350932 6.398450 6.529371 6.144776 6.774790 22 C 9.221260 7.474585 7.595033 7.342052 7.890840 23 C 9.219807 7.666263 7.631694 7.541353 7.940109 24 C 8.340941 6.828354 6.606673 6.600965 6.881505 25 C 7.374114 5.635010 5.353996 5.240920 5.571460 26 C 3.312534 2.514833 1.525451 2.537102 2.999975 27 C 3.715943 3.580502 2.535355 3.621630 3.665334 28 C 4.381831 4.716009 3.805715 4.764998 4.657183 29 C 4.702326 5.073127 4.347236 5.118541 5.097988 30 C 4.384550 4.384826 3.844026 4.417014 4.640883 31 C 3.694737 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626500 7.627087 33 H 1.080455 2.865656 3.583173 4.880842 5.917541 34 H 4.342238 2.648813 1.931197 2.502541 3.100602 35 H 4.928400 2.743331 2.164446 1.092082 2.154363 36 H 8.155231 5.767164 5.886474 4.952468 5.664042 37 H 8.594244 6.547944 6.815887 6.306821 7.048570 38 H 10.055290 8.333176 8.554524 8.271953 8.869208 39 H 8.588006 7.285986 6.949558 7.077629 7.224026 40 H 6.829234 5.151158 4.640655 4.617635 4.799033 41 H 3.990294 3.823664 2.730554 3.865592 3.818441 42 H 5.532901 6.119875 5.430001 6.168892 6.061746 43 H 5.036894 5.061328 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056032 4.216841 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753462 2.486646 3.719285 1.397793 26 C 3.869797 6.254686 5.767533 10.306998 6.776828 27 C 4.879857 7.248541 6.572461 10.556401 7.393287 28 C 6.129544 8.535116 7.920948 11.893992 8.770884 29 C 6.575779 8.987954 8.559431 12.933107 9.559751 30 C 5.868211 8.213344 7.964283 12.739838 9.098862 31 C 4.528700 6.855396 6.612105 11.493212 7.768669 32 H 6.751820 7.928891 7.026117 8.816076 7.098791 33 H 5.744778 7.656036 7.228763 11.259725 8.076925 34 H 2.467274 4.218273 3.204008 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743448 2.723896 4.582591 2.157505 38 H 6.860564 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.672999 3.401125 40 H 3.779628 4.020340 2.684836 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804180 6.939062 42 H 7.639336 10.053449 9.635281 13.952134 10.629982 43 H 6.507179 8.765586 8.657461 13.625007 9.866910 44 H 3.397383 5.168245 5.019738 9.875361 6.133305 45 H 2.561050 3.946394 3.543881 8.121160 4.481843 46 H 2.769888 4.798000 4.201685 8.595261 5.103357 47 H 2.685931 4.466481 4.389509 9.436543 5.581860 48 H 3.436698 5.699859 5.407989 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082095 9.041512 7.941085 6.731911 27 C 8.716774 9.626863 9.388702 8.175438 7.089938 28 C 10.096943 11.008849 10.748984 9.515158 8.452069 29 C 10.847951 11.858886 11.725691 10.547465 9.403868 30 C 10.320647 11.430088 11.458565 10.375096 9.144403 31 C 8.965930 10.097694 10.184758 9.151942 7.891090 32 H 7.860085 8.297128 8.025989 7.273399 6.779079 33 H 9.084961 10.039354 10.092999 9.195304 8.148781 34 H 5.125495 6.013241 5.855765 4.742167 3.559107 35 H 6.797686 8.066534 8.396159 7.543701 6.170768 36 H 2.929158 4.245968 5.260101 5.269076 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281447 9.077271 8.707456 7.441536 6.456936 42 H 11.924985 12.925351 12.764091 11.565605 10.443206 43 H 11.041021 12.202602 12.315040 11.278543 10.015389 44 H 7.088283 8.241835 8.554304 7.783720 6.553568 45 H 5.413166 6.510385 6.809721 6.096563 4.911514 46 H 6.457079 7.444777 7.323654 6.168436 4.938057 47 H 6.777601 7.933577 8.086903 7.122855 5.810648 48 H 7.837589 8.941639 8.944127 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647908 6.481410 7.248886 7.254957 33 H 3.143346 3.631251 4.037479 4.053788 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089581 36 H 7.308627 8.323802 9.604949 10.027236 9.208446 37 H 8.336655 9.153039 10.518450 11.155135 10.503811 38 H 10.057351 10.647588 12.031165 12.851051 12.375850 39 H 8.167605 8.218664 9.506722 10.632003 10.600630 40 H 5.917611 6.159582 7.500038 8.501805 8.334692 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319373 3.650644 4.732863 5.439518 5.223031 47 H 4.010415 4.727007 5.639300 5.963910 5.412875 48 H 2.673589 3.195732 3.931865 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953899 4.925411 0.000000 35 H 2.823179 7.125534 4.807307 3.501508 0.000000 36 H 7.853487 8.734433 8.586590 5.257770 5.208230 37 H 9.127835 8.318705 9.264379 5.652901 6.806463 38 H 11.028352 9.047147 10.877881 7.035113 8.933796 39 H 9.452470 7.325419 9.465610 5.024994 8.083104 40 H 7.139362 6.424874 7.563134 2.775628 5.630859 41 H 3.363095 5.297704 4.176865 3.177367 4.518860 42 H 3.383894 8.033416 4.818168 6.932242 6.048318 43 H 2.131928 8.044221 4.130809 6.555810 4.557422 44 H 2.788377 5.156168 2.700325 3.637925 2.575059 45 H 4.093895 4.587229 3.794583 2.552580 3.023262 46 H 4.244820 7.389571 6.232602 2.674058 3.059627 47 H 4.434444 8.579523 6.846441 3.908773 2.518377 48 H 3.076383 7.890700 5.746281 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317579 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741745 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829090 10.120228 7.382066 5.480882 42 H 11.088650 12.237518 13.922613 11.609475 9.521031 43 H 9.711307 11.140002 13.116325 11.557262 9.248399 44 H 6.064004 7.097091 9.046802 8.298554 6.114159 45 H 4.854880 5.511903 7.326689 6.668280 4.602349 46 H 5.806271 6.889207 8.469995 6.394368 4.056859 47 H 5.354083 6.961459 8.863540 7.541183 5.151332 48 H 6.693225 8.111950 9.929909 8.103387 5.716820 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394378 6.056850 4.763876 4.403371 47 H 4.895420 6.878315 5.991853 4.922465 4.823799 48 H 3.557341 5.139905 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937789441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000028 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 758. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000000443 -0.000000409 2 9 0.000000089 0.000000117 -0.000000029 3 9 0.000000655 0.000000822 0.000000314 4 8 0.000000161 0.000000159 0.000000093 5 7 0.000000002 0.000000298 0.000000309 6 7 -0.000000438 0.000000155 0.000000460 7 7 -0.000000257 0.000000428 0.000000524 8 7 -0.000000208 -0.000000117 -0.000000355 9 7 -0.000000581 -0.000000358 -0.000000240 10 6 -0.000000265 0.000000058 0.000000930 11 6 -0.000000542 0.000000049 0.000000738 12 6 -0.000000018 0.000000061 0.000000165 13 6 0.000000031 0.000000091 0.000000078 14 6 0.000000163 0.000000032 -0.000000286 15 6 0.000000343 0.000000099 -0.000000348 16 6 0.000000420 -0.000000410 -0.000000040 17 6 -0.000000400 -0.000000512 -0.000000404 18 6 0.000000032 -0.000000293 -0.000000708 19 6 0.000000009 -0.000000654 0.000000207 20 6 -0.000000214 -0.000000436 -0.000000090 21 6 -0.000000415 -0.000000629 -0.000000294 22 6 -0.000000695 -0.000000530 -0.000000267 23 6 -0.000000351 -0.000000425 -0.000000148 24 6 -0.000000063 -0.000000198 -0.000000294 25 6 -0.000000106 -0.000000128 -0.000000352 26 6 0.000000240 0.000000297 0.000000116 27 6 0.000000398 0.000000476 0.000000163 28 6 0.000000340 0.000000714 0.000000342 29 6 0.000000505 0.000000617 0.000000230 30 6 0.000000392 0.000000430 0.000000144 31 6 0.000000271 0.000000283 0.000000013 32 1 -0.000000313 0.000000277 0.000000853 33 1 -0.000000061 0.000000294 0.000000603 34 1 0.000000083 0.000000088 -0.000000014 35 1 0.000000096 -0.000000073 -0.000000257 36 1 -0.000000307 -0.000000704 -0.000000570 37 1 -0.000000444 -0.000000830 -0.000000381 38 1 -0.000000574 -0.000000831 -0.000000246 39 1 0.000000048 -0.000000070 -0.000000075 40 1 0.000000075 -0.000000030 -0.000000110 41 1 0.000000353 0.000000519 0.000000228 42 1 0.000000573 0.000000767 0.000000310 43 1 0.000000346 0.000000426 0.000000123 44 1 -0.000000164 -0.000000063 0.000000155 45 1 -0.000000259 -0.000000124 0.000000089 46 1 0.000000430 0.000000144 -0.000000337 47 1 0.000000419 -0.000000032 -0.000000566 48 1 0.000000483 0.000000190 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 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 0.000000474 RMS 0.000000114 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= -2.77D-11 DEPred=-1.46D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00049 0.00267 0.00337 0.00369 0.00788 Eigenvalues --- 0.00967 0.01032 0.01337 0.01538 0.01656 Eigenvalues --- 0.01824 0.01918 0.02017 0.02122 0.02131 Eigenvalues --- 0.02176 0.02189 0.02212 0.02222 0.02228 Eigenvalues --- 0.02235 0.02238 0.02249 0.02263 0.02266 Eigenvalues --- 0.02287 0.02296 0.02308 0.02321 0.02334 Eigenvalues --- 0.02502 0.02516 0.02572 0.03312 0.04364 Eigenvalues --- 0.04716 0.05123 0.05251 0.05460 0.05612 Eigenvalues --- 0.05705 0.05958 0.06653 0.06925 0.06960 Eigenvalues --- 0.07269 0.08327 0.09053 0.09570 0.12717 Eigenvalues --- 0.15484 0.15687 0.15867 0.15983 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16025 0.16044 0.16583 0.17536 0.17699 Eigenvalues --- 0.19257 0.19587 0.21006 0.22042 0.22270 Eigenvalues --- 0.22904 0.22986 0.23289 0.23567 0.23934 Eigenvalues --- 0.24113 0.24633 0.24932 0.24988 0.25033 Eigenvalues --- 0.25112 0.25429 0.25854 0.26312 0.26815 Eigenvalues --- 0.28127 0.29489 0.29585 0.30498 0.31122 Eigenvalues --- 0.32903 0.34195 0.34370 0.34605 0.34724 Eigenvalues --- 0.34776 0.34981 0.35106 0.35287 0.35474 Eigenvalues --- 0.35533 0.35568 0.35592 0.35609 0.35663 Eigenvalues --- 0.35841 0.36000 0.36100 0.36438 0.38274 Eigenvalues --- 0.39593 0.39838 0.40319 0.42356 0.42784 Eigenvalues --- 0.43424 0.44198 0.46095 0.46394 0.46629 Eigenvalues --- 0.47237 0.47338 0.47479 0.47960 0.48304 Eigenvalues --- 0.48523 0.49166 0.50350 0.52057 0.52307 Eigenvalues --- 0.53066 0.53969 0.55668 0.59677 0.60619 Eigenvalues --- 0.66249 0.73969 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.38913710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21825 0.78175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 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 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.839457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928250 6.666795 2 9 0 -2.010741 10.807682 2.820759 3 9 0 2.349015 9.406353 -0.071950 4 8 0 1.087312 8.425773 4.448299 5 7 0 1.127532 11.186776 5.096722 6 7 0 2.119165 10.907676 5.972502 7 7 0 2.735340 12.581993 4.589404 8 7 0 -0.487348 7.382555 6.488942 9 7 0 3.761469 4.252727 11.999757 10 6 0 3.055884 11.767501 5.628256 11 6 0 1.517482 12.184091 4.282641 12 6 0 -0.104803 10.428551 5.106726 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346834 8.332256 4.367486 15 6 0 -1.354425 7.107844 3.441628 16 6 0 -1.471173 7.876925 5.798362 17 6 0 -2.190566 7.235634 8.031525 18 6 0 -0.870981 7.018646 7.765211 19 6 0 2.981972 4.723801 11.286250 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112484 6.380327 10.061753 22 6 0 0.818379 5.817803 10.916925 23 6 0 2.013414 5.306416 10.402802 24 6 0 2.264320 5.366704 9.029862 25 6 0 1.324684 5.928405 8.182154 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168859 9.310347 1.952776 28 6 0 1.266858 9.753453 0.645388 29 6 0 0.295526 10.538313 0.050609 30 6 0 -0.817125 10.888805 0.804694 31 6 0 -0.912045 10.444210 2.109790 32 1 0 4.002405 11.814549 6.147865 33 1 0 0.888636 12.583475 3.500062 34 1 0 0.945320 8.005934 5.317358 35 1 0 -2.208103 8.961267 4.132527 36 1 0 -2.740510 7.011535 8.932603 37 1 0 -1.024864 6.794573 10.475512 38 1 0 0.629606 5.779413 11.983389 39 1 0 3.192186 4.971468 8.633063 40 1 0 1.514435 5.970856 7.116923 41 1 0 1.950853 8.701013 2.384539 42 1 0 0.412443 10.864226 -0.975669 43 1 0 -1.611961 11.500803 0.395484 44 1 0 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6.320122 9.538664 5.000042 5.935854 18 C 2.540900 6.332729 8.802875 4.100832 5.337434 19 C 8.190256 11.558777 12.301855 8.003244 9.138887 20 C 3.985957 7.618191 9.510002 4.777722 6.036208 21 C 4.702076 8.696945 10.858533 6.093786 7.020764 22 C 6.074454 9.922234 11.660871 6.979754 7.924407 23 C 6.760553 10.195348 11.253556 6.785585 7.969812 24 C 6.291628 9.296955 9.958360 5.633292 7.115836 25 C 4.977302 7.979785 9.015299 4.498318 6.099936 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912365 2.344316 3.604249 4.792625 4.721438 31 C 5.598892 1.358205 4.058528 3.679693 3.692295 32 H 8.002591 6.945599 6.871623 4.782270 3.124724 33 H 6.827774 3.467172 4.998607 4.269087 2.134750 34 H 4.145759 4.777143 5.742488 0.975546 3.193688 35 H 2.841846 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231731 10.616986 6.063108 6.863554 37 H 4.426093 8.698979 11.377759 6.591616 7.270188 38 H 6.772662 10.780015 12.705993 7.999394 8.770045 39 H 7.115434 9.742419 9.805936 5.820221 7.443021 40 H 4.917233 7.367414 8.011183 3.651110 5.606847 41 H 6.571764 4.508057 2.586576 2.254010 3.769988 42 H 8.859714 4.504208 2.586969 5.985058 6.122852 43 H 7.344886 2.553704 4.504946 5.759096 5.450236 44 H 4.190034 2.293868 6.125117 3.357583 2.075242 45 H 3.523575 3.817224 6.768096 2.732917 2.039728 46 H 4.200586 4.644564 5.473269 2.609305 5.166144 47 H 3.440309 4.394062 6.573442 3.932697 5.958969 48 H 4.593693 3.479809 4.883601 3.355287 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405319 0.000000 9 N 9.127612 11.195666 7.630030 0.000000 10 C 1.317289 1.358439 5.702897 9.877536 0.000000 11 C 2.201565 1.317425 5.651713 11.291408 2.085883 12 C 2.434166 3.601575 3.366743 10.030092 3.471991 13 C 3.305458 4.411154 2.973659 10.014688 4.294754 14 C 4.606736 5.896919 2.478149 10.049323 5.724891 15 C 5.736713 6.928916 3.180158 10.371385 6.778243 16 C 4.701734 6.426040 1.299697 8.886656 5.971580 17 C 6.024719 8.043400 2.302628 7.750569 7.337490 18 C 5.222962 7.351335 1.381473 6.858664 6.522153 19 C 8.198820 10.327620 6.489940 1.156987 9.035047 20 C 5.596426 7.832375 2.467080 5.385032 6.807954 21 C 6.496084 8.747420 3.729607 4.825977 7.662643 22 C 7.214303 9.458675 4.874465 3.504821 8.268940 23 C 7.142328 9.340812 5.087481 2.591568 8.101151 24 C 6.330158 8.485277 4.253424 3.507516 7.291620 25 C 5.505170 7.692076 2.874888 4.829069 6.604127 26 C 4.049407 4.385666 4.434308 11.357786 4.680796 27 C 4.428628 4.484344 5.199635 11.543092 4.807039 28 C 5.516956 5.070734 6.545649 12.860901 5.664448 29 C 6.207327 5.543463 7.212755 13.939279 6.343550 30 C 5.943769 5.459937 6.686794 13.796032 6.248123 31 C 4.931894 4.901226 5.360137 12.569314 5.465818 32 H 2.097562 2.150169 6.317974 9.564719 1.080791 33 H 3.230396 2.144058 6.154372 12.243338 3.145152 34 H 3.198005 4.967334 1.952882 8.165275 4.324411 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896271 8.937466 3.344529 7.700272 8.193663 37 H 6.861459 9.070811 4.065389 5.629679 8.054714 38 H 8.040437 10.265487 5.831518 3.484193 9.062657 39 H 6.593066 8.630178 4.893829 3.489312 7.431925 40 H 5.103684 7.182345 2.528713 5.642978 6.180072 41 H 4.215586 4.531981 4.952704 10.747929 4.598493 42 H 7.154849 6.270296 8.285654 14.942877 7.170460 43 H 6.736188 6.136527 7.440091 14.699235 7.017250 44 H 3.260698 3.963288 4.084134 10.962297 4.120353 45 H 2.510911 4.179302 2.755028 9.206310 3.738938 46 H 5.626183 6.940562 3.005892 9.654590 6.647224 47 H 6.630826 7.919944 3.470577 10.541506 7.735750 48 H 6.094850 6.952460 4.187743 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806202 4.827131 3.916586 4.667184 18 C 6.671947 4.391131 4.280202 3.673765 4.351442 19 C 10.336885 8.958732 8.936016 8.923498 9.275025 20 C 7.371753 5.364803 5.292375 4.938437 5.488197 21 C 8.350964 6.398475 6.529385 6.144781 6.774788 22 C 9.221286 7.474603 7.595044 7.342056 7.890840 23 C 9.219801 7.666259 7.631693 7.541354 7.940115 24 C 8.340902 6.828327 6.606657 6.600962 6.881515 25 C 7.374075 5.634981 5.353978 5.240916 5.571471 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715940 3.580502 2.535355 3.621629 3.665333 28 C 4.381828 4.716010 3.805715 4.764998 4.657181 29 C 4.702324 5.073128 4.347236 5.118541 5.097987 30 C 4.384548 4.384827 3.844026 4.417015 4.640882 31 C 3.694735 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583173 4.880841 5.917539 34 H 4.342235 2.648811 1.931196 2.502542 3.100606 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155242 5.767174 5.886477 4.952467 5.664037 37 H 8.594305 6.547990 6.815915 6.306831 7.048565 38 H 10.055334 8.333207 8.554542 8.271959 8.869204 39 H 8.587941 7.285942 6.949531 7.077623 7.224041 40 H 6.829162 5.151104 4.640619 4.617627 4.799051 41 H 3.990292 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119876 5.430001 6.168892 6.061745 43 H 5.036892 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306995 6.776828 27 C 4.879856 7.248542 6.572462 10.556397 7.393286 28 C 6.129544 8.535116 7.920948 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559751 30 C 5.868212 8.213347 7.964285 12.739836 9.098862 31 C 4.528701 6.855400 6.612107 11.493210 7.768670 32 H 6.751821 7.928904 7.026122 8.816064 7.098792 33 H 5.744779 7.656045 7.228766 11.259718 8.076925 34 H 2.467275 4.218275 3.204009 7.109713 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821453 2.743441 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401848 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779624 4.020347 2.684838 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053451 9.635282 13.952130 10.629982 43 H 6.507181 8.765590 8.657463 13.625005 9.866910 44 H 3.397385 5.168254 5.019741 9.875356 6.133305 45 H 2.561052 3.946404 3.543885 8.121155 4.481844 46 H 2.769888 4.797996 4.201686 8.595269 5.103362 47 H 2.685929 4.466472 4.389507 9.436548 5.581860 48 H 3.436698 5.699854 5.407989 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040464 9.082106 9.041510 7.941070 6.731894 27 C 8.716787 9.626873 9.388699 8.175422 7.089920 28 C 10.096955 11.008858 10.748982 9.515141 8.452052 29 C 10.847964 11.858896 11.725689 10.547449 9.403852 30 C 10.320660 11.430099 11.458564 10.375081 9.144388 31 C 8.965944 10.097705 10.184757 9.151927 7.891074 32 H 7.860127 8.297164 8.025980 7.273346 6.779027 33 H 9.084991 10.039378 10.092993 9.195269 8.148746 34 H 5.125508 6.013251 5.855763 4.742150 3.559087 35 H 6.797691 8.066537 8.396159 7.543696 6.170763 36 H 2.929151 4.245965 5.260105 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077280 8.707453 7.441519 6.456917 42 H 11.924998 12.925362 12.764088 11.565589 10.443191 43 H 11.041035 12.202613 12.315039 11.278529 10.015375 44 H 7.088306 8.241853 8.554300 7.783695 6.553541 45 H 5.413192 6.510405 6.809717 6.096536 4.911483 46 H 6.457077 7.444778 7.323661 6.168450 4.938072 47 H 6.777590 7.933569 8.086907 7.122871 5.810665 48 H 7.837588 8.941640 8.944132 7.835864 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481404 7.248881 7.254953 33 H 3.143345 3.631251 4.037479 4.053788 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027238 9.208449 37 H 8.336681 9.153063 10.518474 11.155161 10.503837 38 H 10.057370 10.647605 12.031183 12.851069 12.375869 39 H 8.167579 8.218635 9.506693 10.631976 10.600604 40 H 5.917579 6.159549 7.500007 8.501776 8.334664 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650640 4.732858 5.439513 5.223027 47 H 4.010416 4.727006 5.639300 5.963910 5.412875 48 H 2.673590 3.195734 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953894 4.925409 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853491 8.734450 8.586601 5.257772 5.208229 37 H 9.127863 8.318781 9.264435 5.652926 6.806473 38 H 11.028371 9.047208 10.877922 7.035129 8.933802 39 H 9.452445 7.325327 9.465552 5.024967 8.083096 40 H 7.139334 6.424781 7.563070 2.775584 5.630850 41 H 3.363095 5.297697 4.176865 3.177366 4.518861 42 H 3.383894 8.033410 4.818168 6.932242 6.048320 43 H 2.131928 8.044218 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700325 3.637924 2.575057 45 H 4.093895 4.587231 3.794583 2.552578 3.023261 46 H 4.244816 7.389567 6.232599 2.674062 3.059627 47 H 4.434444 8.579521 6.846440 3.908775 2.518378 48 H 3.076382 7.890699 5.746280 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317559 0.000000 38 H 4.709894 2.457949 0.000000 39 H 6.280802 4.949933 4.294679 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829113 10.120245 7.382036 5.480846 42 H 11.088652 12.237543 13.922631 11.609448 9.521003 43 H 9.711311 11.140029 13.116344 11.557238 9.248373 44 H 6.064014 7.097137 9.046832 8.298514 6.114111 45 H 4.854892 5.511954 7.326721 6.668236 4.602293 46 H 5.806267 6.889201 8.469992 6.394388 4.056884 47 H 5.354072 6.961439 8.863526 7.541208 5.151364 48 H 6.693219 8.111947 9.929908 8.103400 5.716835 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491632 6.394373 6.056846 4.763875 4.403372 47 H 4.895420 6.878315 5.991853 4.922464 4.823799 48 H 3.557344 5.139904 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939068301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000020 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2947. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000024 -0.000000465 -0.000000533 2 9 0.000000143 0.000000078 -0.000000015 3 9 0.000000561 0.000000867 0.000000384 4 8 0.000000055 0.000000201 0.000000057 5 7 -0.000000120 -0.000000077 0.000000395 6 7 -0.000000317 0.000000169 0.000000527 7 7 -0.000000322 0.000000291 0.000000789 8 7 0.000000099 -0.000000305 -0.000000063 9 7 -0.000000384 -0.000000476 -0.000000054 10 6 -0.000000351 0.000000208 0.000000701 11 6 -0.000000090 0.000000488 0.000000584 12 6 -0.000000218 -0.000000012 0.000000217 13 6 0.000000239 0.000000131 -0.000000025 14 6 0.000000110 -0.000000112 -0.000000221 15 6 0.000000455 0.000000094 -0.000000384 16 6 -0.000000231 -0.000000061 -0.000000457 17 6 -0.000000109 -0.000000580 -0.000000465 18 6 -0.000000153 -0.000000390 -0.000000221 19 6 -0.000000307 -0.000000472 -0.000000068 20 6 -0.000000189 -0.000000403 -0.000000326 21 6 -0.000000376 -0.000000518 -0.000000446 22 6 -0.000000408 -0.000000603 -0.000000180 23 6 -0.000000377 -0.000000394 -0.000000260 24 6 -0.000000138 -0.000000256 -0.000000221 25 6 -0.000000213 -0.000000233 -0.000000098 26 6 0.000000194 0.000000320 0.000000092 27 6 0.000000316 0.000000524 0.000000206 28 6 0.000000605 0.000000596 0.000000220 29 6 0.000000443 0.000000667 0.000000254 30 6 0.000000330 0.000000456 0.000000120 31 6 0.000000221 0.000000242 0.000000145 32 1 -0.000000405 0.000000258 0.000000842 33 1 -0.000000168 0.000000246 0.000000536 34 1 0.000000058 0.000000073 0.000000050 35 1 0.000000142 -0.000000083 -0.000000282 36 1 -0.000000281 -0.000000718 -0.000000560 37 1 -0.000000465 -0.000000697 -0.000000376 38 1 -0.000000527 -0.000000740 -0.000000277 39 1 -0.000000080 -0.000000129 -0.000000042 40 1 0.000000018 -0.000000101 -0.000000166 41 1 0.000000368 0.000000511 0.000000211 42 1 0.000000586 0.000000777 0.000000267 43 1 0.000000359 0.000000421 0.000000101 44 1 -0.000000157 -0.000000028 0.000000129 45 1 -0.000000218 -0.000000114 0.000000128 46 1 0.000000398 0.000000140 -0.000000346 47 1 0.000000398 -0.000000018 -0.000000554 48 1 0.000000482 0.000000231 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 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 0.000000221 RMS 0.000000042 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= -4.14D-11 DEPred=-7.84D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00277 0.00330 0.00382 0.00761 Eigenvalues --- 0.00958 0.01018 0.01219 0.01355 0.01644 Eigenvalues --- 0.01823 0.01918 0.02016 0.02119 0.02129 Eigenvalues --- 0.02176 0.02189 0.02208 0.02222 0.02226 Eigenvalues --- 0.02234 0.02236 0.02245 0.02257 0.02264 Eigenvalues --- 0.02275 0.02289 0.02302 0.02306 0.02335 Eigenvalues --- 0.02482 0.02512 0.02569 0.03310 0.04143 Eigenvalues --- 0.04695 0.04975 0.05106 0.05400 0.05555 Eigenvalues --- 0.05632 0.05960 0.06592 0.06736 0.06954 Eigenvalues --- 0.07206 0.08315 0.08855 0.09438 0.12513 Eigenvalues --- 0.15084 0.15416 0.15835 0.15932 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16025 0.16041 0.16562 0.17176 0.17539 Eigenvalues --- 0.18702 0.19331 0.20960 0.21386 0.22032 Eigenvalues --- 0.22483 0.23010 0.23145 0.23528 0.23774 Eigenvalues --- 0.23991 0.24634 0.24842 0.24982 0.25027 Eigenvalues --- 0.25053 0.25120 0.25643 0.25839 0.26363 Eigenvalues --- 0.27714 0.29212 0.29551 0.30366 0.31095 Eigenvalues --- 0.32791 0.33456 0.34210 0.34593 0.34654 Eigenvalues --- 0.34727 0.34942 0.34999 0.35249 0.35465 Eigenvalues --- 0.35533 0.35552 0.35571 0.35586 0.35647 Eigenvalues --- 0.35817 0.35916 0.36084 0.36255 0.37420 Eigenvalues --- 0.39503 0.39654 0.40166 0.42285 0.42788 Eigenvalues --- 0.43399 0.43856 0.45454 0.46095 0.46620 Eigenvalues --- 0.47089 0.47262 0.47423 0.47833 0.48229 Eigenvalues --- 0.48444 0.48916 0.50128 0.52012 0.52218 Eigenvalues --- 0.53060 0.53960 0.55485 0.59560 0.60712 Eigenvalues --- 0.65650 0.72525 1.29679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.80417654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.74080 0.25920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 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-0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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=-6.238445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928248 6.666794 2 9 0 -2.010742 10.807681 2.820759 3 9 0 2.349016 9.406356 -0.071949 4 8 0 1.087312 8.425773 4.448299 5 7 0 1.127531 11.186776 5.096722 6 7 0 2.119162 10.907677 5.972504 7 7 0 2.735337 12.581995 4.589407 8 7 0 -0.487347 7.382554 6.488941 9 7 0 3.761468 4.252726 11.999757 10 6 0 3.055882 11.767504 5.628258 11 6 0 1.517480 12.184093 4.282642 12 6 0 -0.104804 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346834 8.332255 4.367485 15 6 0 -1.354423 7.107843 3.441627 16 6 0 -1.471172 7.876924 5.798361 17 6 0 -2.190565 7.235633 8.031524 18 6 0 -0.870980 7.018646 7.765211 19 6 0 2.981972 4.723800 11.286250 20 6 0 0.123612 6.437372 8.684354 21 6 0 -0.112479 6.380337 10.061754 22 6 0 0.818383 5.817813 10.916926 23 6 0 2.013414 5.306416 10.402802 24 6 0 2.264316 5.366692 9.029861 25 6 0 1.324679 5.928395 8.182152 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168859 9.310348 1.952776 28 6 0 1.266859 9.753455 0.645388 29 6 0 0.295526 10.538314 0.050609 30 6 0 -0.817125 10.888806 0.804694 31 6 0 -0.912046 10.444210 2.109790 32 1 0 4.002402 11.814552 6.147869 33 1 0 0.888634 12.583475 3.500064 34 1 0 0.945320 8.005934 5.317357 35 1 0 -2.208102 8.961265 4.132525 36 1 0 -2.740509 7.011532 8.932602 37 1 0 -1.024855 6.794592 10.475513 38 1 0 0.629615 5.779431 11.983391 39 1 0 3.192177 4.971449 8.633061 40 1 0 1.514427 5.970837 7.116920 41 1 0 1.950854 8.701015 2.384540 42 1 0 0.412444 10.864228 -0.975668 43 1 0 -1.611961 11.500802 0.395484 44 1 0 -0.927138 11.085602 4.823355 45 1 0 -0.254338 10.104959 6.136241 46 1 0 -0.464711 6.500676 3.615413 47 1 0 -2.238548 6.494280 3.627267 48 1 0 -1.365818 7.414828 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468535 3.895187 5.601525 2.836408 0.000000 6 N 5.941240 5.196115 6.232352 3.089946 1.352118 7 N 7.652993 5.366710 5.653509 4.473262 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360988 9 N 9.344259 12.670433 13.201554 9.032716 10.132649 10 C 7.223345 5.871455 6.210237 4.053977 2.082861 11 C 6.630904 4.059552 5.231610 3.786482 1.345149 12 C 4.113033 3.000330 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701010 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320121 9.538664 5.000041 5.935853 18 C 2.540900 6.332729 8.802875 4.100832 5.337433 19 C 8.190256 11.558778 12.301856 8.003244 9.138888 20 C 3.985957 7.618190 9.510002 4.777722 6.036207 21 C 4.702076 8.696941 10.858530 6.093782 7.020756 22 C 6.074454 9.922231 11.660869 6.979751 7.924400 23 C 6.760553 10.195348 11.253557 6.785585 7.969812 24 C 6.291627 9.296958 9.958364 5.633296 7.115844 25 C 4.977301 7.979788 9.015302 4.498323 6.099945 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912365 2.344316 3.604249 4.792626 4.721438 31 C 5.598892 1.358205 4.058528 3.679693 3.692295 32 H 8.002590 6.945600 6.871625 4.782270 3.124723 33 H 6.827774 3.467172 4.998607 4.269087 2.134750 34 H 4.145758 4.777143 5.742488 0.975546 3.193688 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231731 10.616986 6.063107 6.863554 37 H 4.426093 8.698972 11.377753 6.591609 7.270174 38 H 6.772662 10.780010 12.705989 7.999389 8.770035 39 H 7.115433 9.742424 9.805943 5.820228 7.443034 40 H 4.917231 7.367420 8.011190 3.651120 5.606863 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859714 4.504208 2.586969 5.985058 6.122852 43 H 7.344886 2.553704 4.504946 5.759096 5.450236 44 H 4.190034 2.293868 6.125117 3.357583 2.075242 45 H 3.523575 3.817224 6.768096 2.732917 2.039728 46 H 4.200586 4.644565 5.473270 2.609305 5.166145 47 H 3.440310 4.394062 6.573442 3.932697 5.958969 48 H 4.593693 3.479809 4.883601 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405319 0.000000 9 N 9.127614 11.195667 7.630030 0.000000 10 C 1.317289 1.358439 5.702897 9.877537 0.000000 11 C 2.201565 1.317425 5.651713 11.291409 2.085883 12 C 2.434166 3.601575 3.366743 10.030093 3.471991 13 C 3.305458 4.411155 2.973658 10.014689 4.294754 14 C 4.606736 5.896919 2.478149 10.049323 5.724892 15 C 5.736713 6.928916 3.180158 10.371385 6.778243 16 C 4.701733 6.426040 1.299698 8.886656 5.971580 17 C 6.024718 8.043399 2.302628 7.750568 7.337489 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198821 10.327621 6.489940 1.156987 9.035048 20 C 5.596426 7.832375 2.467079 5.385032 6.807953 21 C 6.496075 8.747411 3.729605 4.825977 7.662633 22 C 7.214296 9.458667 4.874464 3.504821 8.268932 23 C 7.142328 9.340813 5.087481 2.591568 8.101152 24 C 6.330167 8.485286 4.253425 3.507517 7.291630 25 C 5.505180 7.692085 2.874889 4.829070 6.604138 26 C 4.049408 4.385667 4.434308 11.357787 4.680797 27 C 4.428629 4.484345 5.199635 11.543093 4.807040 28 C 5.516957 5.070735 6.545649 12.860902 5.664449 29 C 6.207328 5.543464 7.212755 13.939279 6.343551 30 C 5.943770 5.459938 6.686794 13.796032 6.248124 31 C 4.931895 4.901227 5.360137 12.569314 5.465819 32 H 2.097562 2.150169 6.317974 9.564720 1.080791 33 H 3.230396 2.144058 6.154372 12.243339 3.145152 34 H 3.198005 4.967334 1.952882 8.165276 4.324412 35 H 5.089132 6.144593 3.317532 10.940725 6.149937 36 H 6.896270 8.937466 3.344529 7.700270 8.193662 37 H 6.861443 9.070795 4.065387 5.629680 8.054696 38 H 8.040424 10.265473 5.831517 3.484193 9.062643 39 H 6.593082 8.630194 4.893831 3.489312 7.431943 40 H 5.103703 7.182364 2.528716 5.642978 6.180092 41 H 4.215587 4.531982 4.952704 10.747931 4.598494 42 H 7.154850 6.270297 8.285654 14.942878 7.170461 43 H 6.736189 6.136528 7.440091 14.699235 7.017251 44 H 3.260698 3.963288 4.084135 10.962298 4.120353 45 H 2.510910 4.179302 2.755028 9.206310 3.738938 46 H 5.626184 6.940563 3.005891 9.654589 6.647225 47 H 6.630826 7.919945 3.470578 10.541506 7.735751 48 H 6.094850 6.952460 4.187743 11.337941 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806201 4.827131 3.916586 4.667185 18 C 6.671946 4.391130 4.280202 3.673765 4.351442 19 C 10.336886 8.958733 8.936016 8.923498 9.275025 20 C 7.371752 5.364803 5.292375 4.938437 5.488197 21 C 8.350956 6.398468 6.529382 6.144779 6.774789 22 C 9.221279 7.474598 7.595041 7.342055 7.890840 23 C 9.219801 7.666260 7.631693 7.541354 7.940114 24 C 8.340911 6.828333 6.606661 6.600963 6.881514 25 C 7.374084 5.634987 5.353982 5.240918 5.571469 26 C 3.312533 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621629 3.665333 28 C 4.381829 4.716010 3.805715 4.764998 4.657181 29 C 4.702325 5.073128 4.347236 5.118541 5.097987 30 C 4.384549 4.384827 3.844026 4.417015 4.640882 31 C 3.694736 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583173 4.880841 5.917540 34 H 4.342236 2.648812 1.931196 2.502542 3.100605 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155242 5.767173 5.886477 4.952468 5.664037 37 H 8.594290 6.547979 6.815908 6.306828 7.048566 38 H 10.055323 8.333200 8.554538 8.271958 8.869206 39 H 8.587956 7.285952 6.949537 7.077625 7.224039 40 H 6.829179 5.151117 4.640628 4.617629 4.799048 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061745 43 H 5.036893 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434583 2.793470 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879856 7.248542 6.572461 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770883 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964284 12.739837 9.098862 31 C 4.528701 6.855400 6.612107 11.493210 7.768670 32 H 6.751821 7.928903 7.026120 8.816065 7.098791 33 H 5.744779 7.656044 7.228766 11.259718 8.076925 34 H 2.467275 4.218274 3.204009 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743443 2.723897 4.582591 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657463 13.625005 9.866910 44 H 3.397385 5.168254 5.019741 9.875357 6.133305 45 H 2.561052 3.946404 3.543885 8.121155 4.481843 46 H 2.769888 4.797996 4.201686 8.595269 5.103361 47 H 2.685929 4.466473 4.389508 9.436548 5.581861 48 H 3.436698 5.699855 5.407989 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040460 9.082103 9.041510 7.941073 6.731898 27 C 8.716784 9.626871 9.388700 8.175425 7.089924 28 C 10.096952 11.008856 10.748982 9.515145 8.452056 29 C 10.847961 11.858894 11.725689 10.547453 9.403856 30 C 10.320657 11.430096 11.458564 10.375084 9.144391 31 C 8.965941 10.097702 10.184757 9.151931 7.891078 32 H 7.860116 8.297154 8.025981 7.273357 6.779038 33 H 9.084983 10.039372 10.092994 9.195277 8.148754 34 H 5.125505 6.013249 5.855763 4.742154 3.559092 35 H 6.797689 8.066536 8.396159 7.543697 6.170764 36 H 2.929153 4.245966 5.260104 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281455 9.077278 8.707453 7.441523 6.456921 42 H 11.924995 12.925359 12.764089 11.565593 10.443194 43 H 11.041032 12.202610 12.315039 11.278533 10.015378 44 H 7.088300 8.241848 8.554300 7.783700 6.553547 45 H 5.413186 6.510400 6.809717 6.096542 4.911490 46 H 6.457078 7.444778 7.323660 6.168448 4.938069 47 H 6.777593 7.933572 8.086907 7.122868 5.810662 48 H 7.837589 8.941640 8.944132 7.835862 6.553257 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481405 7.248882 7.254954 33 H 3.143346 3.631251 4.037480 4.053788 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027238 9.208449 37 H 8.336675 9.153057 10.518468 11.155154 10.503831 38 H 10.057365 10.647601 12.031178 12.851065 12.375864 39 H 8.167585 8.218642 9.506700 10.631982 10.600610 40 H 5.917586 6.159557 7.500014 8.501783 8.334671 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319370 3.650641 4.732859 5.439514 5.223028 47 H 4.010415 4.727006 5.639300 5.963910 5.412875 48 H 2.673590 3.195733 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953895 4.925409 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853491 8.734448 8.586600 5.257772 5.208229 37 H 9.127856 8.318763 9.264421 5.652920 6.806470 38 H 11.028367 9.047193 10.877911 7.035125 8.933801 39 H 9.452450 7.325347 9.465565 5.024973 8.083098 40 H 7.139341 6.424802 7.563085 2.775595 5.630852 41 H 3.363095 5.297699 4.176865 3.177366 4.518860 42 H 3.383894 8.033411 4.818168 6.932242 6.048320 43 H 2.131928 8.044218 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700325 3.637924 2.575058 45 H 4.093895 4.587230 3.794583 2.552578 3.023261 46 H 4.244817 7.389568 6.232600 2.674061 3.059627 47 H 4.434444 8.579521 6.846441 3.908775 2.518378 48 H 3.076382 7.890699 5.746280 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317565 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280799 4.949933 4.294680 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829107 10.120241 7.382043 5.480854 42 H 11.088652 12.237537 13.922627 11.609455 9.521010 43 H 9.711311 11.140022 13.116339 11.557244 9.248380 44 H 6.064014 7.097126 9.046825 8.298523 6.114123 45 H 4.854891 5.511942 7.326713 6.668246 4.602306 46 H 5.806266 6.889202 8.469994 6.394384 4.056879 47 H 5.354073 6.961444 8.863530 7.541204 5.151358 48 H 6.693220 8.111948 9.929909 8.103398 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491632 6.394374 6.056847 4.763875 4.403372 47 H 4.895420 6.878315 5.991853 4.922465 4.823799 48 H 3.557343 5.139904 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938375604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000007 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000041 -0.000000462 -0.000000479 2 9 0.000000127 0.000000084 -0.000000007 3 9 0.000000590 0.000000851 0.000000361 4 8 0.000000100 0.000000186 0.000000077 5 7 -0.000000223 0.000000132 0.000000462 6 7 -0.000000274 0.000000070 0.000000425 7 7 -0.000000318 0.000000381 0.000000809 8 7 -0.000000001 -0.000000190 -0.000000225 9 7 -0.000000366 -0.000000481 -0.000000044 10 6 -0.000000336 0.000000213 0.000000744 11 6 -0.000000115 0.000000219 0.000000541 12 6 -0.000000163 -0.000000002 0.000000207 13 6 0.000000160 0.000000141 0.000000002 14 6 0.000000149 -0.000000060 -0.000000216 15 6 0.000000420 0.000000095 -0.000000371 16 6 -0.000000015 -0.000000210 -0.000000323 17 6 -0.000000237 -0.000000540 -0.000000442 18 6 -0.000000152 -0.000000390 -0.000000371 19 6 -0.000000556 -0.000000331 -0.000000292 20 6 -0.000000195 -0.000000413 -0.000000259 21 6 -0.000000350 -0.000000618 -0.000000285 22 6 -0.000000282 -0.000000694 -0.000000309 23 6 -0.000000294 -0.000000439 -0.000000149 24 6 -0.000000140 -0.000000236 0.000000027 25 6 -0.000000071 -0.000000232 -0.000000158 26 6 0.000000208 0.000000322 0.000000104 27 6 0.000000361 0.000000506 0.000000180 28 6 0.000000499 0.000000642 0.000000262 29 6 0.000000474 0.000000648 0.000000243 30 6 0.000000365 0.000000443 0.000000124 31 6 0.000000237 0.000000270 0.000000106 32 1 -0.000000398 0.000000268 0.000000841 33 1 -0.000000149 0.000000269 0.000000541 34 1 0.000000063 0.000000077 0.000000032 35 1 0.000000125 -0.000000073 -0.000000278 36 1 -0.000000288 -0.000000705 -0.000000551 37 1 -0.000000491 -0.000000738 -0.000000384 38 1 -0.000000565 -0.000000771 -0.000000332 39 1 -0.000000085 -0.000000066 -0.000000057 40 1 0.000000036 -0.000000052 -0.000000176 41 1 0.000000362 0.000000516 0.000000214 42 1 0.000000579 0.000000771 0.000000285 43 1 0.000000354 0.000000419 0.000000109 44 1 -0.000000166 -0.000000031 0.000000124 45 1 -0.000000231 -0.000000127 0.000000124 46 1 0.000000403 0.000000148 -0.000000344 47 1 0.000000404 -0.000000027 -0.000000557 48 1 0.000000484 0.000000215 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000214 RMS 0.000000043 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= 1.41D-11 DEPred=-6.24D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00249 0.00314 0.00359 0.00782 Eigenvalues --- 0.00971 0.01030 0.01345 0.01513 0.01657 Eigenvalues --- 0.01821 0.01917 0.01983 0.02122 0.02130 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02226 Eigenvalues --- 0.02235 0.02237 0.02249 0.02263 0.02266 Eigenvalues --- 0.02283 0.02293 0.02304 0.02316 0.02333 Eigenvalues --- 0.02494 0.02519 0.02575 0.03291 0.04310 Eigenvalues --- 0.04726 0.04994 0.05122 0.05448 0.05546 Eigenvalues --- 0.05637 0.05962 0.06601 0.06870 0.06956 Eigenvalues --- 0.07198 0.08292 0.08917 0.09546 0.12702 Eigenvalues --- 0.15356 0.15581 0.15758 0.15958 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16006 Eigenvalues --- 0.16027 0.16043 0.16520 0.17064 0.17549 Eigenvalues --- 0.19245 0.19288 0.20983 0.21956 0.22033 Eigenvalues --- 0.22444 0.22996 0.23184 0.23546 0.23785 Eigenvalues --- 0.24085 0.24635 0.24890 0.24985 0.25028 Eigenvalues --- 0.25080 0.25243 0.25735 0.25853 0.26600 Eigenvalues --- 0.27898 0.29226 0.29551 0.30486 0.31126 Eigenvalues --- 0.32868 0.34011 0.34270 0.34605 0.34640 Eigenvalues --- 0.34727 0.34939 0.35055 0.35275 0.35464 Eigenvalues --- 0.35532 0.35537 0.35569 0.35590 0.35643 Eigenvalues --- 0.35825 0.35951 0.36096 0.36315 0.37535 Eigenvalues --- 0.39622 0.39683 0.40407 0.42384 0.42787 Eigenvalues --- 0.43431 0.44121 0.45893 0.46100 0.46623 Eigenvalues --- 0.47059 0.47262 0.47430 0.47937 0.48321 Eigenvalues --- 0.48432 0.48922 0.50283 0.52012 0.52197 Eigenvalues --- 0.53076 0.53947 0.55533 0.59623 0.60896 Eigenvalues --- 0.66182 0.71952 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.15196396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.49989 0.50011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 -0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 0.00000 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A73 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 0.00000 -0.00000 0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 -0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 -0.00000 0.00000 -0.00000 -3.11273 D5 1.23099 0.00000 -0.00000 -0.00000 -0.00000 1.23099 D6 -0.87996 -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 0.000003 0.000004 YES Predicted change in Energy=-3.646652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928249 6.666794 2 9 0 -2.010742 10.807682 2.820760 3 9 0 2.349015 9.406355 -0.071950 4 8 0 1.087312 8.425772 4.448298 5 7 0 1.127532 11.186776 5.096722 6 7 0 2.119164 10.907676 5.972503 7 7 0 2.735339 12.581994 4.589406 8 7 0 -0.487348 7.382554 6.488941 9 7 0 3.761469 4.252728 11.999757 10 6 0 3.055883 11.767502 5.628257 11 6 0 1.517481 12.184091 4.282642 12 6 0 -0.104803 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346834 8.332256 4.367485 15 6 0 -1.354425 7.107843 3.441627 16 6 0 -1.471173 7.876924 5.798361 17 6 0 -2.190565 7.235633 8.031524 18 6 0 -0.870981 7.018646 7.765211 19 6 0 2.981972 4.723802 11.286250 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112481 6.380332 10.061753 22 6 0 0.818381 5.817808 10.916926 23 6 0 2.013414 5.306417 10.402802 24 6 0 2.264318 5.366699 9.029862 25 6 0 1.324682 5.928400 8.182154 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168859 9.310348 1.952775 28 6 0 1.266858 9.753454 0.645388 29 6 0 0.295526 10.538314 0.050609 30 6 0 -0.817125 10.888806 0.804695 31 6 0 -0.912046 10.444210 2.109791 32 1 0 4.002404 11.814550 6.147867 33 1 0 0.888635 12.583475 3.500063 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208102 8.961266 4.132526 36 1 0 -2.740510 7.011533 8.932602 37 1 0 -1.024860 6.794582 10.475512 38 1 0 0.629610 5.779422 11.983390 39 1 0 3.192182 4.971460 8.633062 40 1 0 1.514431 5.970847 7.116922 41 1 0 1.950853 8.701014 2.384539 42 1 0 0.412443 10.864228 -0.975668 43 1 0 -1.611961 11.500803 0.395485 44 1 0 -0.927137 11.085602 4.823356 45 1 0 -0.254337 10.104958 6.136241 46 1 0 -0.464713 6.500676 3.615413 47 1 0 -2.238549 6.494281 3.627267 48 1 0 -1.365820 7.414829 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468536 3.895186 5.601525 2.836408 0.000000 6 N 5.941241 5.196115 6.232351 3.089945 1.352118 7 N 7.652994 5.366710 5.653509 4.473263 2.188389 8 N 2.551933 5.244786 7.428729 2.780662 4.360988 9 N 9.344259 12.670432 13.201554 9.032716 10.132647 10 C 7.223346 5.871455 6.210236 4.053977 2.082861 11 C 6.630905 4.059551 5.231609 3.786482 1.345149 12 C 4.113034 3.000330 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701009 3.808548 5.598558 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266226 17 C 1.719250 6.320121 9.538664 5.000042 5.935854 18 C 2.540900 6.332728 8.802876 4.100832 5.337433 19 C 8.190256 11.558777 12.301856 8.003244 9.138886 20 C 3.985957 7.618190 9.510003 4.777722 6.036207 21 C 4.702076 8.696942 10.858532 6.093785 7.020760 22 C 6.074454 9.922232 11.660871 6.979753 7.924403 23 C 6.760553 10.195347 11.253557 6.785585 7.969811 24 C 6.291627 9.296956 9.958362 5.633294 7.115839 25 C 4.977301 7.979786 9.015301 4.498321 6.099940 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678482 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912365 2.344316 3.604249 4.792626 4.721438 31 C 5.598892 1.358205 4.058528 3.679693 3.692295 32 H 8.002591 6.945599 6.871625 4.782270 3.124723 33 H 6.827774 3.467172 4.998608 4.269088 2.134750 34 H 4.145759 4.777143 5.742488 0.975546 3.193687 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231731 10.616986 6.063108 6.863554 37 H 4.426093 8.698975 11.377757 6.591613 7.270181 38 H 6.772662 10.780011 12.705991 7.999392 8.770040 39 H 7.115434 9.742421 9.805940 5.820224 7.443026 40 H 4.917232 7.367416 8.011187 3.651115 5.606854 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859714 4.504208 2.586969 5.985058 6.122852 43 H 7.344886 2.553704 4.504946 5.759096 5.450236 44 H 4.190034 2.293867 6.125117 3.357583 2.075242 45 H 3.523576 3.817223 6.768096 2.732917 2.039728 46 H 4.200586 4.644565 5.473270 2.609306 5.166145 47 H 3.440309 4.394062 6.573441 3.932697 5.958969 48 H 4.593693 3.479809 4.883601 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405319 0.000000 9 N 9.127612 11.195665 7.630030 0.000000 10 C 1.317288 1.358439 5.702897 9.877535 0.000000 11 C 2.201565 1.317425 5.651713 11.291408 2.085883 12 C 2.434166 3.601575 3.366743 10.030092 3.471991 13 C 3.305458 4.411155 2.973659 10.014688 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928917 3.180159 10.371386 6.778243 16 C 4.701734 6.426040 1.299698 8.886656 5.971580 17 C 6.024719 8.043400 2.302628 7.750569 7.337490 18 C 5.222961 7.351335 1.381473 6.858664 6.522152 19 C 8.198820 10.327620 6.489940 1.156987 9.035046 20 C 5.596426 7.832375 2.467079 5.385032 6.807954 21 C 6.496080 8.747415 3.729606 4.825977 7.662638 22 C 7.214299 9.458670 4.874465 3.504821 8.268936 23 C 7.142327 9.340812 5.087481 2.591568 8.101151 24 C 6.330161 8.485281 4.253424 3.507516 7.291624 25 C 5.505174 7.692080 2.874888 4.829069 6.604132 26 C 4.049407 4.385667 4.434308 11.357786 4.680797 27 C 4.428628 4.484345 5.199636 11.543093 4.807040 28 C 5.516956 5.070735 6.545649 12.860901 5.664449 29 C 6.207327 5.543464 7.212755 13.939279 6.343550 30 C 5.943769 5.459938 6.686794 13.796031 6.248124 31 C 4.931894 4.901227 5.360137 12.569313 5.465818 32 H 2.097562 2.150169 6.317974 9.564718 1.080791 33 H 3.230396 2.144058 6.154372 12.243338 3.145152 34 H 3.198005 4.967334 1.952882 8.165275 4.324411 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896271 8.937467 3.344529 7.700271 8.193663 37 H 6.861452 9.070803 4.065388 5.629679 8.054705 38 H 8.040430 10.265480 5.831517 3.484193 9.062650 39 H 6.593072 8.630185 4.893830 3.489312 7.431933 40 H 5.103692 7.182354 2.528714 5.642978 6.180081 41 H 4.215587 4.531983 4.952704 10.747930 4.598494 42 H 7.154849 6.270297 8.285655 14.942877 7.170461 43 H 6.736188 6.136527 7.440090 14.699235 7.017251 44 H 3.260698 3.963288 4.084134 10.962296 4.120353 45 H 2.510911 4.179302 2.755028 9.206309 3.738938 46 H 5.626184 6.940564 3.005892 9.654590 6.647225 47 H 6.630826 7.919945 3.470578 10.541507 7.735751 48 H 6.094849 6.952460 4.187743 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806202 4.827131 3.916586 4.667184 18 C 6.671947 4.391130 4.280202 3.673765 4.351442 19 C 10.336885 8.958731 8.936016 8.923498 9.275025 20 C 7.371752 5.364803 5.292375 4.938437 5.488197 21 C 8.350960 6.398471 6.529383 6.144780 6.774789 22 C 9.221282 7.474600 7.595042 7.342055 7.890840 23 C 9.219800 7.666259 7.631692 7.541354 7.940115 24 C 8.340906 6.828329 6.606658 6.600962 6.881515 25 C 7.374079 5.634983 5.353979 5.240917 5.571470 26 C 3.312533 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621629 3.665333 28 C 4.381829 4.716010 3.805715 4.764998 4.657181 29 C 4.702325 5.073128 4.347236 5.118541 5.097987 30 C 4.384548 4.384827 3.844026 4.417014 4.640882 31 C 3.694735 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583173 4.880841 5.917539 34 H 4.342236 2.648811 1.931196 2.502542 3.100606 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155243 5.767174 5.886477 4.952468 5.664037 37 H 8.594297 6.547984 6.815911 6.306829 7.048566 38 H 10.055328 8.333203 8.554540 8.271958 8.869205 39 H 8.587947 7.285946 6.949533 7.077624 7.224040 40 H 6.829170 5.151110 4.640623 4.617628 4.799050 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119875 5.430001 6.168892 6.061745 43 H 5.036892 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306995 6.776828 27 C 4.879856 7.248542 6.572462 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770884 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964285 12.739836 9.098862 31 C 4.528701 6.855400 6.612107 11.493209 7.768670 32 H 6.751822 7.928904 7.026121 8.816063 7.098791 33 H 5.744779 7.656045 7.228766 11.259717 8.076925 34 H 2.467275 4.218275 3.204009 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939061 42 H 7.639337 10.053450 9.635282 13.952131 10.629982 43 H 6.507180 8.765589 8.657463 13.625005 9.866910 44 H 3.397385 5.168255 5.019741 9.875355 6.133305 45 H 2.561053 3.946404 3.543885 8.121154 4.481843 46 H 2.769888 4.797996 4.201686 8.595270 5.103362 47 H 2.685929 4.466473 4.389508 9.436549 5.581861 48 H 3.436698 5.699855 5.407990 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082104 9.041510 7.941071 6.731896 27 C 8.716786 9.626872 9.388700 8.175424 7.089923 28 C 10.096954 11.008857 10.748982 9.515144 8.452054 29 C 10.847962 11.858895 11.725689 10.547451 9.403854 30 C 10.320659 11.430097 11.458564 10.375082 9.144389 31 C 8.965942 10.097703 10.184757 9.151929 7.891076 32 H 7.860122 8.297159 8.025979 7.273350 6.779032 33 H 9.084987 10.039374 10.092992 9.195272 8.148750 34 H 5.125507 6.013250 5.855763 4.742152 3.559089 35 H 6.797690 8.066537 8.396159 7.543697 6.170763 36 H 2.929152 4.245965 5.260104 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281457 9.077279 8.707453 7.441521 6.456920 42 H 11.924997 12.925360 12.764089 11.565591 10.443193 43 H 11.041033 12.202612 12.315038 11.278531 10.015376 44 H 7.088303 8.241850 8.554299 7.783697 6.553544 45 H 5.413189 6.510402 6.809716 6.096537 4.911486 46 H 6.457078 7.444779 7.323661 6.168450 4.938071 47 H 6.777593 7.933572 8.086908 7.122871 5.810665 48 H 7.837589 8.941640 8.944132 7.835863 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481405 7.248881 7.254954 33 H 3.143346 3.631251 4.037480 4.053788 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604950 10.027238 9.208449 37 H 8.336678 9.153061 10.518471 11.155158 10.503834 38 H 10.057367 10.647603 12.031181 12.851067 12.375867 39 H 8.167582 8.218639 9.506697 10.631979 10.600607 40 H 5.917582 6.159553 7.500011 8.501780 8.334668 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319370 3.650641 4.732859 5.439514 5.223028 47 H 4.010415 4.727006 5.639299 5.963910 5.412875 48 H 2.673590 3.195733 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953894 4.925409 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853491 8.734450 8.586601 5.257773 5.208229 37 H 9.127859 8.318772 9.264428 5.652923 6.806472 38 H 11.028369 9.047200 10.877916 7.035127 8.933802 39 H 9.452447 7.325336 9.465558 5.024969 8.083097 40 H 7.139337 6.424791 7.563077 2.775589 5.630851 41 H 3.363095 5.297699 4.176866 3.177366 4.518860 42 H 3.383894 8.033411 4.818168 6.932242 6.048320 43 H 2.131928 8.044218 4.130807 6.555809 4.557424 44 H 2.788377 5.156169 2.700325 3.637924 2.575057 45 H 4.093895 4.587230 3.794583 2.552578 3.023261 46 H 4.244817 7.389568 6.232600 2.674062 3.059627 47 H 4.434444 8.579521 6.846440 3.908775 2.518378 48 H 3.076381 7.890699 5.746280 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829111 10.120243 7.382040 5.480850 42 H 11.088652 12.237540 13.922629 11.609452 9.521007 43 H 9.711310 11.140025 13.116341 11.557240 9.248376 44 H 6.064014 7.097131 9.046828 8.298517 6.114116 45 H 4.854892 5.511948 7.326717 6.668239 4.602299 46 H 5.806266 6.889202 8.469993 6.394387 4.056882 47 H 5.354072 6.961442 8.863529 7.541207 5.151362 48 H 6.693219 8.111948 9.929909 8.103399 5.716833 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491632 6.394374 6.056847 4.763875 4.403372 47 H 4.895420 6.878315 5.991853 4.922464 4.823800 48 H 3.557343 5.139904 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938866770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000000472 -0.000000484 2 9 0.000000127 0.000000083 -0.000000020 3 9 0.000000594 0.000000857 0.000000364 4 8 0.000000093 0.000000188 0.000000088 5 7 -0.000000123 0.000000044 0.000000373 6 7 -0.000000351 0.000000175 0.000000507 7 7 -0.000000286 0.000000330 0.000000743 8 7 0.000000025 -0.000000207 -0.000000241 9 7 -0.000000351 -0.000000502 -0.000000025 10 6 -0.000000323 0.000000180 0.000000746 11 6 -0.000000215 0.000000311 0.000000632 12 6 -0.000000142 0.000000001 0.000000191 13 6 0.000000145 0.000000122 0.000000010 14 6 0.000000147 -0.000000060 -0.000000226 15 6 0.000000416 0.000000093 -0.000000374 16 6 -0.000000005 -0.000000190 -0.000000290 17 6 -0.000000261 -0.000000537 -0.000000434 18 6 -0.000000145 -0.000000359 -0.000000400 19 6 -0.000000639 -0.000000275 -0.000000371 20 6 -0.000000195 -0.000000410 -0.000000247 21 6 -0.000000349 -0.000000551 -0.000000257 22 6 -0.000000202 -0.000000664 -0.000000313 23 6 -0.000000246 -0.000000471 -0.000000101 24 6 -0.000000170 -0.000000302 0.000000074 25 6 -0.000000074 -0.000000291 -0.000000193 26 6 0.000000218 0.000000313 0.000000094 27 6 0.000000352 0.000000510 0.000000193 28 6 0.000000504 0.000000641 0.000000258 29 6 0.000000475 0.000000649 0.000000242 30 6 0.000000356 0.000000440 0.000000130 31 6 0.000000231 0.000000264 0.000000104 32 1 -0.000000388 0.000000268 0.000000846 33 1 -0.000000139 0.000000267 0.000000545 34 1 0.000000057 0.000000081 0.000000017 35 1 0.000000128 -0.000000078 -0.000000277 36 1 -0.000000288 -0.000000710 -0.000000552 37 1 -0.000000464 -0.000000690 -0.000000387 38 1 -0.000000554 -0.000000717 -0.000000329 39 1 -0.000000114 -0.000000113 -0.000000076 40 1 0.000000008 -0.000000097 -0.000000182 41 1 0.000000363 0.000000521 0.000000216 42 1 0.000000580 0.000000772 0.000000284 43 1 0.000000352 0.000000417 0.000000107 44 1 -0.000000159 -0.000000035 0.000000134 45 1 -0.000000228 -0.000000127 0.000000118 46 1 0.000000408 0.000000147 -0.000000342 47 1 0.000000407 -0.000000027 -0.000000558 48 1 0.000000485 0.000000213 -0.000000337 ------------------------------------------------------------------- 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 0.000000310 RMS 0.000000048 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= -7.28D-12 DEPred=-3.65D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00283 0.00332 0.00390 0.00784 Eigenvalues --- 0.00983 0.01029 0.01354 0.01424 0.01649 Eigenvalues --- 0.01822 0.01917 0.02009 0.02121 0.02129 Eigenvalues --- 0.02176 0.02189 0.02215 0.02222 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02263 0.02266 Eigenvalues --- 0.02281 0.02290 0.02304 0.02305 0.02334 Eigenvalues --- 0.02494 0.02514 0.02573 0.03298 0.04295 Eigenvalues --- 0.04709 0.04974 0.05114 0.05449 0.05540 Eigenvalues --- 0.05633 0.05964 0.06590 0.06833 0.06953 Eigenvalues --- 0.07206 0.08309 0.08983 0.09507 0.12653 Eigenvalues --- 0.15338 0.15492 0.15799 0.15942 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16006 Eigenvalues --- 0.16026 0.16042 0.16494 0.17188 0.17525 Eigenvalues --- 0.19121 0.19288 0.20992 0.21885 0.22030 Eigenvalues --- 0.22495 0.23001 0.23182 0.23527 0.23760 Eigenvalues --- 0.24050 0.24634 0.24872 0.24984 0.25025 Eigenvalues --- 0.25089 0.25232 0.25691 0.25841 0.26533 Eigenvalues --- 0.27750 0.29182 0.29549 0.30426 0.31109 Eigenvalues --- 0.32844 0.33827 0.34212 0.34594 0.34642 Eigenvalues --- 0.34727 0.34946 0.35028 0.35263 0.35465 Eigenvalues --- 0.35533 0.35553 0.35567 0.35588 0.35644 Eigenvalues --- 0.35817 0.35948 0.36094 0.36279 0.37603 Eigenvalues --- 0.39576 0.39679 0.40327 0.42369 0.42785 Eigenvalues --- 0.43417 0.43953 0.45727 0.46096 0.46625 Eigenvalues --- 0.47081 0.47264 0.47426 0.47885 0.48250 Eigenvalues --- 0.48432 0.48897 0.50233 0.52009 0.52254 Eigenvalues --- 0.53061 0.53949 0.55540 0.59664 0.60845 Eigenvalues --- 0.65773 0.71419 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.69898953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31088975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.814199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928257 6.666794 2 9 0 -2.010748 10.807667 2.820754 3 9 0 2.349029 9.406378 -0.071943 4 8 0 1.087317 8.425781 4.448302 5 7 0 1.127516 11.186784 5.096725 6 7 0 2.119145 10.907694 5.972513 7 7 0 2.735313 12.582019 4.589422 8 7 0 -0.487343 7.382545 6.488936 9 7 0 3.761458 4.252700 11.999752 10 6 0 3.055858 11.767529 5.628275 11 6 0 1.517461 12.184105 4.282649 12 6 0 -0.104814 10.428551 5.106724 13 6 0 -0.056363 9.192572 4.169299 14 6 0 -1.346827 8.332246 4.367480 15 6 0 -1.354403 7.107832 3.441625 16 6 0 -1.471167 7.876918 5.798356 17 6 0 -2.190557 7.235644 8.031526 18 6 0 -0.870974 7.018647 7.765209 19 6 0 2.981965 4.723779 11.286245 20 6 0 0.123616 6.437369 8.684352 21 6 0 -0.112445 6.380400 10.061759 22 6 0 0.818414 5.817869 10.916931 23 6 0 2.013410 5.306401 10.402798 24 6 0 2.264282 5.366613 9.029849 25 6 0 1.324649 5.928322 8.182141 26 6 0 0.058725 9.653790 2.719805 27 6 0 1.168867 9.310359 1.952778 28 6 0 1.266867 9.753467 0.645391 29 6 0 0.295530 10.538319 0.050610 30 6 0 -0.817126 10.888801 0.804692 31 6 0 -0.912047 10.444204 2.109788 32 1 0 4.002375 11.814586 6.147892 33 1 0 0.888617 12.583482 3.500066 34 1 0 0.945324 8.005937 5.317359 35 1 0 -2.208099 8.961249 4.132515 36 1 0 -2.740498 7.011549 8.932607 37 1 0 -1.024793 6.794712 10.475522 38 1 0 0.629670 5.779538 11.983402 39 1 0 3.192117 4.971314 8.633042 40 1 0 1.514373 5.970716 7.116902 41 1 0 1.950865 8.701031 2.384544 42 1 0 0.412448 10.864235 -0.975667 43 1 0 -1.611966 11.500792 0.395480 44 1 0 -0.927151 11.085596 4.823350 45 1 0 -0.254349 10.104958 6.136239 46 1 0 -0.464689 6.500670 3.615417 47 1 0 -2.238526 6.494265 3.627259 48 1 0 -1.365793 7.414817 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900068 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233238 4.794382 0.000000 5 N 5.468516 3.895187 5.601524 2.836407 0.000000 6 N 5.941220 5.196115 6.232355 3.089948 1.352118 7 N 7.652973 5.366713 5.653515 4.473267 2.188389 8 N 2.551934 5.244786 7.428730 2.780663 4.360993 9 N 9.344256 12.670437 13.201559 9.032720 10.132667 10 C 7.223325 5.871457 6.210243 4.053982 2.082861 11 C 6.630886 4.059555 5.231610 3.786484 1.345149 12 C 4.113016 3.000329 5.821063 2.421938 1.446947 13 C 4.043260 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875507 2.437281 3.847409 15 C 3.701022 3.808548 5.598560 2.951675 5.053427 16 C 1.736377 4.212666 7.168930 2.944442 4.266222 17 C 1.719250 6.320112 9.538665 5.000038 5.935838 18 C 2.540899 6.332724 8.802876 4.100830 5.337428 19 C 8.190253 11.558781 12.301860 8.003248 9.138904 20 C 3.985956 7.618188 9.510004 4.777721 6.036209 21 C 4.702077 8.696919 10.858513 6.093760 7.020712 22 C 6.074454 9.922214 11.660855 6.979733 7.924367 23 C 6.760550 10.195350 11.253561 6.785587 7.969825 24 C 6.291623 9.296978 9.958388 5.633323 7.115903 25 C 4.977296 7.979809 9.015327 4.498353 6.100006 26 C 5.268107 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648918 3.661569 28 C 7.587669 4.072628 1.343917 4.032011 4.678481 29 C 7.827863 3.614576 2.348014 4.942614 5.155190 30 C 6.912359 2.344317 3.604249 4.792626 4.721438 31 C 5.598884 1.358205 4.058528 3.679693 3.692295 32 H 8.002569 6.945602 6.871634 4.782276 3.124723 33 H 6.827757 3.467175 4.998604 4.269087 2.134750 34 H 4.145754 4.777142 5.742490 0.975546 3.193691 35 H 2.841845 2.273526 6.216351 3.353538 4.124201 36 H 2.455349 7.231722 10.616987 6.063103 6.863535 37 H 4.426095 8.698930 11.377719 6.591569 7.270088 38 H 6.772664 10.779982 12.705963 7.999361 8.769976 39 H 7.115428 9.742459 9.805985 5.820273 7.443129 40 H 4.917223 7.367459 8.011236 3.651184 5.606972 41 H 6.571764 4.508056 2.586576 2.254013 3.769987 42 H 8.859711 4.504208 2.586969 5.985060 6.122851 43 H 7.344878 2.553704 4.504946 5.759097 5.450236 44 H 4.190015 2.293866 6.125114 3.357583 2.075242 45 H 3.523554 3.817222 6.768096 2.732918 2.039727 46 H 4.200596 4.644567 5.473278 2.609305 5.166145 47 H 3.440330 4.394060 6.573443 3.932696 5.958968 48 H 4.593705 3.479812 4.883600 3.355281 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405325 0.000000 9 N 9.127636 11.195692 7.630029 0.000000 10 C 1.317288 1.358439 5.702903 9.877563 0.000000 11 C 2.201565 1.317425 5.651719 11.291430 2.085883 12 C 2.434165 3.601575 3.366748 10.030106 3.471991 13 C 3.305459 4.411158 2.973660 10.014694 4.294757 14 C 4.606737 5.896922 2.478149 10.049321 5.724893 15 C 5.736713 6.928920 3.180152 10.371372 6.778246 16 C 4.701731 6.426038 1.299698 8.886655 5.971577 17 C 6.024700 8.043382 2.302629 7.750565 7.337470 18 C 5.222955 7.351329 1.381473 6.858663 6.522146 19 C 8.198841 10.327642 6.489939 1.156987 9.035071 20 C 5.596428 7.832377 2.467079 5.385031 6.807955 21 C 6.496023 8.747358 3.729599 4.825977 7.662577 22 C 7.214256 9.458625 4.874459 3.504820 8.268887 23 C 7.142344 9.340829 5.087480 2.591568 8.101169 24 C 6.330240 8.485360 4.253429 3.507516 7.291709 25 C 5.505254 7.692157 2.874895 4.829069 6.604215 26 C 4.049410 4.385672 4.434309 11.357792 4.680801 27 C 4.428632 4.484351 5.199637 11.543098 4.807046 28 C 5.516960 5.070741 6.545650 12.860907 5.664456 29 C 6.207330 5.543470 7.212755 13.939284 6.343556 30 C 5.943771 5.459944 6.686794 13.796037 6.248129 31 C 4.931896 4.901232 5.360137 12.569319 5.465822 32 H 2.097562 2.150169 6.317979 9.564749 1.080791 33 H 3.230396 2.144058 6.154377 12.243357 3.145152 34 H 3.198011 4.967341 1.952882 8.165279 4.324419 35 H 5.089133 6.144595 3.317534 10.940725 6.149939 36 H 6.896248 8.937444 3.344529 7.700264 8.193638 37 H 6.861345 9.070694 4.065374 5.629681 8.054591 38 H 8.040354 10.265399 5.831510 3.484193 9.062564 39 H 6.593200 8.630316 4.893838 3.489311 7.432074 40 H 5.103834 7.182490 2.528728 5.642978 6.180228 41 H 4.215591 4.531988 4.952706 10.747936 4.598501 42 H 7.154852 6.270303 8.285655 14.942883 7.170467 43 H 6.736190 6.136533 7.440091 14.699240 7.017255 44 H 3.260697 3.963287 4.084140 10.962312 4.120351 45 H 2.510909 4.179300 2.755035 9.206325 3.738936 46 H 5.626185 6.940569 3.005882 9.654572 6.647229 47 H 6.630827 7.919948 3.470573 10.541492 7.735753 48 H 6.094848 6.952463 4.187736 11.337927 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231233 4.806188 4.827126 3.916586 4.667192 18 C 6.671942 4.391126 4.280200 3.673764 4.351441 19 C 10.336904 8.958744 8.936021 8.923496 9.275013 20 C 7.371755 5.364805 5.292375 4.938435 5.488192 21 C 8.350910 6.398434 6.529360 6.144771 6.774791 22 C 9.221243 7.474573 7.595024 7.342048 7.890840 23 C 9.219815 7.666269 7.631696 7.541352 7.940104 24 C 8.340973 6.828377 6.606686 6.600967 6.881495 25 C 7.374146 5.635034 5.354010 5.240923 5.571450 26 C 3.312536 2.514833 1.525451 2.537102 2.999976 27 C 3.715943 3.580502 2.535355 3.621630 3.665335 28 C 4.381831 4.716009 3.805715 4.764998 4.657184 29 C 4.702327 5.073126 4.347236 5.118541 5.097990 30 C 4.384552 4.384826 3.844026 4.417014 4.640884 31 C 3.694739 3.103788 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221412 6.626501 7.627088 33 H 1.080455 2.865655 3.583173 4.880842 5.917541 34 H 4.342241 2.648814 1.931197 2.502540 3.100599 35 H 4.928401 2.743331 2.164447 1.092082 2.154363 36 H 8.155223 5.767159 5.886472 4.952469 5.664046 37 H 8.594201 6.547911 6.815866 6.306813 7.048574 38 H 10.055260 8.333156 8.554510 8.271948 8.869209 39 H 8.588058 7.286021 6.949578 7.077634 7.224013 40 H 6.829290 5.151201 4.640681 4.617641 4.799017 41 H 3.990295 3.823664 2.730554 3.865593 3.818442 42 H 5.532901 6.119874 5.430001 6.168892 6.061748 43 H 5.036896 5.061327 4.689296 5.087904 5.351956 44 H 2.734082 1.090068 2.183941 2.822212 4.232531 45 H 3.301206 1.089484 2.177270 2.732128 4.177778 46 H 6.056034 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246037 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028504 2.501374 3.717409 1.398649 22 C 5.973414 4.403357 3.772169 2.452422 2.418871 23 C 6.320658 5.197907 4.267122 1.434582 2.793468 24 C 5.540555 4.933104 3.762760 2.453493 2.418333 25 C 4.158851 3.753458 2.486645 3.719285 1.397793 26 C 3.869796 6.254685 5.767532 10.306999 6.776828 27 C 4.879857 7.248541 6.572461 10.556403 7.393288 28 C 6.129545 8.535115 7.920947 11.893994 8.770884 29 C 6.575778 8.987953 8.559431 12.933108 9.559751 30 C 5.868210 8.213342 7.964282 12.739840 9.098861 31 C 4.528699 6.855394 6.612104 11.493214 7.768669 32 H 6.751819 7.928883 7.026114 8.816090 7.098793 33 H 5.744777 7.656030 7.228761 11.259734 8.076927 34 H 2.467273 4.218270 3.204006 7.109716 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490501 1.079167 2.204085 6.596975 2.931631 37 H 4.821441 2.743454 2.723895 4.582591 2.157505 38 H 6.860562 5.068653 4.645479 2.670944 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401124 40 H 3.779631 4.020333 2.684835 4.592614 2.146828 41 H 4.903425 7.154519 6.304343 9.804182 6.939062 42 H 7.639336 10.053448 9.635280 13.952136 10.629982 43 H 6.507178 8.765584 8.657459 13.625009 9.866909 44 H 3.397383 5.168241 5.019738 9.875369 6.133308 45 H 2.561050 3.946388 3.543880 8.121168 4.481846 46 H 2.769888 4.798002 4.201682 8.595252 5.103353 47 H 2.685932 4.466488 4.389510 9.436536 5.581858 48 H 3.436698 5.699862 5.407988 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040440 9.082087 9.041513 7.941097 6.731923 27 C 8.716765 9.626855 9.388704 8.175450 7.089950 28 C 10.096933 11.008841 10.748986 9.515169 8.452080 29 C 10.847941 11.858878 11.725692 10.547476 9.403879 30 C 10.320637 11.430080 11.458567 10.375106 9.144414 31 C 8.965920 10.097685 10.184760 9.151953 7.891101 32 H 7.860056 8.297105 8.026000 7.273444 6.779121 33 H 9.084941 10.039339 10.093005 9.195332 8.148809 34 H 5.125484 6.013232 5.855765 4.742179 3.559122 35 H 6.797682 8.066531 8.396160 7.543704 6.170772 36 H 2.929163 4.245971 5.260098 5.269069 4.273406 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281437 9.077263 8.707457 7.441549 6.456949 42 H 11.924976 12.925343 12.764092 11.565616 10.443217 43 H 11.041012 12.202594 12.315041 11.278554 10.015399 44 H 7.088268 8.241825 8.554311 7.783742 6.553591 45 H 5.413149 6.510374 6.809728 6.096589 4.911541 46 H 6.457078 7.444775 7.323646 6.168422 4.938044 47 H 6.777608 7.933581 8.086897 7.122840 5.810633 48 H 7.837588 8.941637 8.944120 7.835844 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647911 6.481413 7.248889 7.254960 33 H 3.143346 3.631250 4.037477 4.053787 3.611999 34 H 3.201369 3.615507 4.998453 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089580 36 H 7.308625 8.323802 9.604949 10.027235 9.208444 37 H 8.336635 9.153020 10.518431 11.155117 10.503791 38 H 10.057338 10.647574 12.031152 12.851037 12.375837 39 H 8.167625 8.218684 9.506742 10.632022 10.600648 40 H 5.917635 6.159607 7.500060 8.501826 8.334712 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319375 3.650647 4.732867 5.439521 5.223034 47 H 4.010415 4.727007 5.639301 5.963910 5.412874 48 H 2.673588 3.195731 3.931864 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953902 4.925412 0.000000 35 H 2.823177 7.125535 4.807307 3.501508 0.000000 36 H 7.853485 8.734423 8.586583 5.257768 5.208231 37 H 9.127815 8.318650 9.264339 5.652882 6.806455 38 H 11.028339 9.047105 10.877853 7.035099 8.933793 39 H 9.452488 7.325493 9.465656 5.025014 8.083109 40 H 7.139383 6.424947 7.563183 2.775661 5.630865 41 H 3.363095 5.297707 4.176863 3.177368 4.518860 42 H 3.383894 8.033419 4.818167 6.932243 6.048317 43 H 2.131928 8.044223 4.130810 6.555810 4.557421 44 H 2.788375 5.156167 2.700325 3.637927 2.575060 45 H 4.093894 4.587228 3.794583 2.552582 3.023263 46 H 4.244821 7.389573 6.232603 2.674055 3.059627 47 H 4.434442 8.579524 6.846441 3.908771 2.518376 48 H 3.076383 7.890700 5.746280 3.772771 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317595 0.000000 38 H 4.709908 2.457952 0.000000 39 H 6.280781 4.949933 4.294679 0.000000 40 H 4.741734 4.290298 4.949957 2.472309 0.000000 41 H 8.230454 8.829072 10.120215 7.382088 5.480908 42 H 11.088650 12.237499 13.922600 11.609494 9.521051 43 H 9.711305 11.139983 13.116311 11.557280 9.248418 44 H 6.063999 7.097061 9.046783 8.298588 6.114198 45 H 4.854873 5.511868 7.326668 6.668317 4.602394 46 H 5.806274 6.889210 8.469995 6.394351 4.056837 47 H 5.354090 6.961474 8.863549 7.541162 5.151306 48 H 6.693229 8.111951 9.929909 8.103375 5.716806 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771438 0.000000 46 H 3.491638 6.394382 6.056853 4.763877 4.403372 47 H 4.895421 6.878315 5.991852 4.922465 4.823800 48 H 3.557339 5.139906 4.555422 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936828211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000030 0.000013 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000260 -0.000000397 -0.000000406 2 9 0.000000068 0.000000127 -0.000000070 3 9 0.000000689 0.000000802 0.000000292 4 8 0.000000330 0.000000183 0.000000047 5 7 -0.000000325 0.000000423 0.000000495 6 7 -0.000000170 -0.000000041 0.000000481 7 7 -0.000000189 0.000000363 0.000000749 8 7 -0.000000179 -0.000000085 -0.000000466 9 7 -0.000000483 -0.000000424 -0.000000144 10 6 -0.000000331 0.000000325 0.000000771 11 6 -0.000000345 -0.000000069 0.000000517 12 6 -0.000000011 0.000000067 0.000000090 13 6 -0.000000152 0.000000031 0.000000157 14 6 0.000000168 0.000000117 -0.000000254 15 6 0.000000213 0.000000045 -0.000000376 16 6 0.000000248 -0.000000384 -0.000000163 17 6 -0.000000279 -0.000000502 -0.000000542 18 6 -0.000000110 -0.000000402 -0.000000301 19 6 -0.000000203 -0.000000514 0.000000005 20 6 -0.000000245 -0.000000379 -0.000000243 21 6 -0.000000409 -0.000000655 -0.000000181 22 6 -0.000000698 -0.000000499 -0.000000259 23 6 -0.000000234 -0.000000493 -0.000000097 24 6 -0.000000124 -0.000000216 -0.000000292 25 6 0.000000052 -0.000000193 -0.000000322 26 6 0.000000292 0.000000275 0.000000100 27 6 0.000000421 0.000000447 0.000000199 28 6 0.000000328 0.000000752 0.000000354 29 6 0.000000492 0.000000600 0.000000195 30 6 0.000000380 0.000000441 0.000000174 31 6 0.000000249 0.000000350 -0.000000038 32 1 -0.000000376 0.000000258 0.000000851 33 1 -0.000000090 0.000000350 0.000000593 34 1 0.000000107 0.000000074 -0.000000015 35 1 0.000000110 -0.000000104 -0.000000195 36 1 -0.000000300 -0.000000670 -0.000000593 37 1 -0.000000417 -0.000000795 -0.000000351 38 1 -0.000000583 -0.000000767 -0.000000252 39 1 0.000000019 -0.000000100 -0.000000105 40 1 0.000000079 -0.000000081 -0.000000111 41 1 0.000000368 0.000000510 0.000000250 42 1 0.000000576 0.000000768 0.000000315 43 1 0.000000337 0.000000423 0.000000137 44 1 -0.000000169 -0.000000091 0.000000204 45 1 -0.000000278 -0.000000150 0.000000089 46 1 0.000000473 0.000000131 -0.000000327 47 1 0.000000474 -0.000000010 -0.000000579 48 1 0.000000484 0.000000158 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000250 RMS 0.000000070 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 DE= 2.64D-11 DEPred=-2.81D-11 R=-9.37D-01 Trust test=-9.37D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00257 0.00322 0.00362 0.00787 Eigenvalues --- 0.00974 0.01031 0.01344 0.01523 0.01657 Eigenvalues --- 0.01823 0.01917 0.02011 0.02121 0.02130 Eigenvalues --- 0.02176 0.02189 0.02215 0.02222 0.02227 Eigenvalues --- 0.02235 0.02237 0.02249 0.02263 0.02267 Eigenvalues --- 0.02285 0.02295 0.02305 0.02325 0.02335 Eigenvalues --- 0.02501 0.02519 0.02578 0.03302 0.04358 Eigenvalues --- 0.04724 0.05080 0.05121 0.05470 0.05561 Eigenvalues --- 0.05636 0.05964 0.06623 0.06892 0.06957 Eigenvalues --- 0.07229 0.08313 0.09041 0.09555 0.12708 Eigenvalues --- 0.15429 0.15618 0.15831 0.15969 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16028 0.16041 0.16529 0.17362 0.17542 Eigenvalues --- 0.19252 0.19343 0.20992 0.22034 0.22231 Eigenvalues --- 0.22687 0.22992 0.23236 0.23551 0.23832 Eigenvalues --- 0.24094 0.24634 0.24908 0.24986 0.25026 Eigenvalues --- 0.25097 0.25364 0.25845 0.25877 0.26706 Eigenvalues --- 0.27947 0.29255 0.29547 0.30491 0.31114 Eigenvalues --- 0.32883 0.34075 0.34306 0.34604 0.34690 Eigenvalues --- 0.34728 0.34954 0.35063 0.35276 0.35471 Eigenvalues --- 0.35533 0.35568 0.35586 0.35591 0.35647 Eigenvalues --- 0.35820 0.35976 0.36101 0.36337 0.37822 Eigenvalues --- 0.39658 0.39769 0.40396 0.42381 0.42784 Eigenvalues --- 0.43429 0.44172 0.46092 0.46221 0.46627 Eigenvalues --- 0.47130 0.47277 0.47467 0.47955 0.48292 Eigenvalues --- 0.48485 0.49040 0.50411 0.52028 0.52278 Eigenvalues --- 0.53067 0.53958 0.55589 0.59750 0.60528 Eigenvalues --- 0.66037 0.70756 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.02810274D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42872 0.57128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.719554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928255 6.666796 2 9 0 -2.010745 10.807674 2.820755 3 9 0 2.349023 9.406365 -0.071945 4 8 0 1.087314 8.425778 4.448301 5 7 0 1.127524 11.186781 5.096723 6 7 0 2.119155 10.907686 5.972507 7 7 0 2.735326 12.582007 4.589411 8 7 0 -0.487345 7.382550 6.488939 9 7 0 3.761463 4.252710 11.999753 10 6 0 3.055871 11.767517 5.628264 11 6 0 1.517471 12.184099 4.282643 12 6 0 -0.104809 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346831 8.332252 4.367484 15 6 0 -1.354415 7.107838 3.441628 16 6 0 -1.471170 7.876922 5.798360 17 6 0 -2.190561 7.235640 8.031526 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981968 4.723788 11.286247 20 6 0 0.123614 6.437371 8.684354 21 6 0 -0.112465 6.380361 10.061756 22 6 0 0.818396 5.817832 10.916928 23 6 0 2.013412 5.306407 10.402799 24 6 0 2.264302 5.366660 9.029856 25 6 0 1.324667 5.928366 8.182148 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168863 9.310353 1.952777 28 6 0 1.266863 9.753459 0.645390 29 6 0 0.295529 10.538315 0.050609 30 6 0 -0.817125 10.888802 0.804693 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002390 11.814569 6.147877 33 1 0 0.888626 12.583478 3.500063 34 1 0 0.945322 8.005936 5.317359 35 1 0 -2.208101 8.961259 4.132521 36 1 0 -2.740504 7.011543 8.932606 37 1 0 -1.024830 6.794638 10.475517 38 1 0 0.629636 5.779470 11.983395 39 1 0 3.192153 4.971394 8.633053 40 1 0 1.514406 5.970790 7.116913 41 1 0 1.950859 8.701022 2.384543 42 1 0 0.412447 10.864229 -0.975668 43 1 0 -1.611963 11.500796 0.395480 44 1 0 -0.927144 11.085600 4.823352 45 1 0 -0.254343 10.104961 6.136240 46 1 0 -0.464702 6.500674 3.615416 47 1 0 -2.238538 6.494274 3.627266 48 1 0 -1.365808 7.414823 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233238 4.794380 0.000000 5 N 5.468526 3.895187 5.601524 2.836408 0.000000 6 N 5.941231 5.196115 6.232352 3.089946 1.352118 7 N 7.652983 5.366712 5.653510 4.473264 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360991 9 N 9.344257 12.670436 13.201555 9.032718 10.132661 10 C 7.223336 5.871456 6.210238 4.053979 2.082861 11 C 6.630895 4.059553 5.231609 3.786483 1.345149 12 C 4.113025 3.000330 5.821063 2.421938 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701015 3.808548 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320118 9.538664 5.000040 5.935847 18 C 2.540900 6.332727 8.802875 4.100831 5.337432 19 C 8.190255 11.558780 12.301856 8.003246 9.138898 20 C 3.985957 7.618190 9.510002 4.777722 6.036210 21 C 4.702077 8.696934 10.858523 6.093774 7.020741 22 C 6.074454 9.922226 11.660863 6.979745 7.924390 23 C 6.760552 10.195350 11.253558 6.785586 7.969821 24 C 6.291626 9.296967 9.958372 5.633307 7.115871 25 C 4.977299 7.979797 9.015311 4.498335 6.099971 26 C 5.268110 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827865 3.614576 2.348014 4.942613 5.155190 30 C 6.912362 2.344316 3.604249 4.792626 4.721438 31 C 5.598889 1.358205 4.058528 3.679693 3.692295 32 H 8.002580 6.945601 6.871627 4.782273 3.124723 33 H 6.827766 3.467173 4.998605 4.269087 2.134750 34 H 4.145756 4.777143 5.742489 0.975546 3.193689 35 H 2.841845 2.273528 6.216353 3.353538 4.124200 36 H 2.455347 7.231727 10.616987 6.063105 6.863546 37 H 4.426094 8.698957 11.377740 6.591594 7.270143 38 H 6.772663 10.780001 12.705978 7.999379 8.770015 39 H 7.115431 9.742439 9.805959 5.820246 7.443075 40 H 4.917228 7.367435 8.011207 3.651145 5.606907 41 H 6.571764 4.508056 2.586576 2.254011 3.769986 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344883 2.553704 4.504946 5.759096 5.450236 44 H 4.190025 2.293867 6.125115 3.357583 2.075242 45 H 3.523565 3.817223 6.768096 2.732918 2.039728 46 H 4.200591 4.644565 5.473274 2.609306 5.166145 47 H 3.440320 4.394061 6.573443 3.932697 5.958969 48 H 4.593699 3.479810 4.883602 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414423 6.405323 0.000000 9 N 9.127628 11.195683 7.630029 0.000000 10 C 1.317288 1.358439 5.702901 9.877554 0.000000 11 C 2.201565 1.317425 5.651716 11.291422 2.085883 12 C 2.434165 3.601575 3.366746 10.030101 3.471991 13 C 3.305459 4.411156 2.973660 10.014692 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180155 10.371378 6.778244 16 C 4.701732 6.426039 1.299698 8.886655 5.971579 17 C 6.024710 8.043392 2.302629 7.750567 7.337481 18 C 5.222959 7.351333 1.381473 6.858663 6.522150 19 C 8.198834 10.327635 6.489939 1.156987 9.035062 20 C 5.596429 7.832378 2.467079 5.385031 6.807957 21 C 6.496057 8.747393 3.729603 4.825976 7.662614 22 C 7.214284 9.458654 4.874463 3.504820 8.268918 23 C 7.142339 9.340824 5.087481 2.591568 8.101163 24 C 6.330200 8.485319 4.253426 3.507516 7.291665 25 C 5.505212 7.692116 2.874891 4.829069 6.604171 26 C 4.049408 4.385669 4.434308 11.357789 4.680798 27 C 4.428629 4.484347 5.199636 11.543095 4.807042 28 C 5.516957 5.070736 6.545649 12.860903 5.664451 29 C 6.207328 5.543466 7.212755 13.939282 6.343552 30 C 5.943770 5.459940 6.686794 13.796035 6.248126 31 C 4.931895 4.901229 5.360137 12.569317 5.465820 32 H 2.097562 2.150169 6.317977 9.564738 1.080791 33 H 3.230396 2.144058 6.154375 12.243351 3.145152 34 H 3.198008 4.967337 1.952882 8.165277 4.324415 35 H 5.089132 6.144594 3.317533 10.940725 6.149937 36 H 6.896260 8.937456 3.344529 7.700268 8.193652 37 H 6.861407 9.070758 4.065382 5.629680 8.054658 38 H 8.040401 10.265448 5.831514 3.484193 9.062616 39 H 6.593133 8.630246 4.893833 3.489312 7.431999 40 H 5.103757 7.182416 2.528720 5.642978 6.180148 41 H 4.215587 4.531984 4.952704 10.747932 4.598496 42 H 7.154850 6.270298 8.285655 14.942880 7.170462 43 H 6.736189 6.136530 7.440091 14.699238 7.017252 44 H 3.260697 3.963287 4.084138 10.962306 4.120352 45 H 2.510910 4.179301 2.755033 9.206320 3.738937 46 H 5.626184 6.940566 3.005886 9.654580 6.647226 47 H 6.630826 7.919946 3.470575 10.541498 7.735752 48 H 6.094849 6.952461 4.187740 11.337934 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231242 4.806195 4.827129 3.916586 4.667188 18 C 6.671945 4.391129 4.280201 3.673764 4.351441 19 C 10.336898 8.958740 8.936019 8.923497 9.275018 20 C 7.371755 5.364806 5.292376 4.938436 5.488194 21 C 8.350941 6.398457 6.529374 6.144777 6.774789 22 C 9.221268 7.474591 7.595035 7.342052 7.890839 23 C 9.219810 7.666266 7.631695 7.541353 7.940109 24 C 8.340939 6.828353 6.606671 6.600964 6.881505 25 C 7.374110 5.635008 5.353993 5.240919 5.571460 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716009 3.805715 4.764998 4.657183 29 C 4.702325 5.073127 4.347236 5.118541 5.097988 30 C 4.384549 4.384826 3.844026 4.417014 4.640883 31 C 3.694737 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583173 4.880841 5.917540 34 H 4.342238 2.648813 1.931197 2.502541 3.100603 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155234 5.767167 5.886475 4.952468 5.664041 37 H 8.594258 6.547954 6.815893 6.306823 7.048569 38 H 10.055302 8.333185 8.554528 8.271954 8.869206 39 H 8.587999 7.285981 6.949554 7.077628 7.224027 40 H 6.829224 5.151151 4.640649 4.617633 4.799034 41 H 3.990293 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061746 43 H 5.036893 5.061328 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453493 2.418334 25 C 4.158849 3.753463 2.486646 3.719285 1.397793 26 C 3.869797 6.254687 5.767533 10.306998 6.776828 27 C 4.879857 7.248541 6.572461 10.556400 7.393287 28 C 6.129544 8.535116 7.920947 11.893990 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559751 30 C 5.868212 8.213345 7.964284 12.739839 9.098862 31 C 4.528700 6.855398 6.612106 11.493212 7.768670 32 H 6.751821 7.928894 7.026119 8.816081 7.098794 33 H 5.744778 7.656038 7.228765 11.259728 8.076927 34 H 2.467274 4.218273 3.204008 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670944 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779627 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804178 6.939061 42 H 7.639337 10.053450 9.635281 13.952133 10.629982 43 H 6.507180 8.765587 8.657462 13.625008 9.866911 44 H 3.397384 5.168249 5.019741 9.875365 6.133308 45 H 2.561051 3.946397 3.543884 8.121164 4.481847 46 H 2.769888 4.797999 4.201684 8.595260 5.103357 47 H 2.685931 4.466479 4.389508 9.436541 5.581858 48 H 3.436698 5.699858 5.407988 10.257094 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040453 9.082097 9.041512 7.941083 6.731908 27 C 8.716776 9.626865 9.388701 8.175435 7.089934 28 C 10.096945 11.008850 10.748983 9.515154 8.452065 29 C 10.847954 11.858888 11.725690 10.547462 9.403865 30 C 10.320650 11.430091 11.458566 10.375093 9.144400 31 C 8.965934 10.097697 10.184759 9.151940 7.891087 32 H 7.860096 8.297139 8.025993 7.273396 6.779074 33 H 9.084969 10.039362 10.093002 9.195301 8.148778 34 H 5.125497 6.013243 5.855765 4.742164 3.559104 35 H 6.797687 8.066535 8.396160 7.543700 6.170767 36 H 2.929157 4.245968 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281448 9.077271 8.707454 7.441532 6.456931 42 H 11.924988 12.925353 12.764090 11.565602 10.443203 43 H 11.041025 12.202605 12.315041 11.278541 10.015386 44 H 7.088290 8.241842 8.554307 7.783719 6.553566 45 H 5.413174 6.510393 6.809725 6.096563 4.911513 46 H 6.457077 7.444776 7.323653 6.168436 4.938058 47 H 6.777598 7.933574 8.086901 7.122855 5.810649 48 H 7.837588 8.941638 8.944126 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647905 6.481407 7.248884 7.254956 33 H 3.143346 3.631250 4.037478 4.053787 3.611998 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308627 8.323802 9.604949 10.027237 9.208447 37 H 8.336660 9.153043 10.518454 11.155141 10.503817 38 H 10.057355 10.647591 12.031168 12.851055 12.375855 39 H 8.167601 8.218658 9.506716 10.631997 10.600625 40 H 5.917605 6.159576 7.500031 8.501799 8.334687 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650644 4.732863 5.439517 5.223030 47 H 4.010415 4.727007 5.639301 5.963911 5.412875 48 H 2.673589 3.195733 3.931865 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953898 4.925411 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853488 8.734438 8.586593 5.257770 5.208230 37 H 9.127841 8.318721 9.264391 5.652905 6.806465 38 H 11.028357 9.047163 10.877892 7.035115 8.933798 39 H 9.452466 7.325410 9.465604 5.024990 8.083102 40 H 7.139357 6.424862 7.563124 2.775621 5.630857 41 H 3.363095 5.297701 4.176864 3.177367 4.518861 42 H 3.383894 8.033413 4.818167 6.932242 6.048319 43 H 2.131928 8.044220 4.130808 6.555810 4.557423 44 H 2.788376 5.156168 2.700325 3.637926 2.575058 45 H 4.093895 4.587229 3.794583 2.552580 3.023262 46 H 4.244818 7.389570 6.232601 2.674059 3.059627 47 H 4.434443 8.579523 6.846441 3.908773 2.518377 48 H 3.076382 7.890700 5.746280 3.772776 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829093 10.120230 7.382060 5.480874 42 H 11.088651 12.237523 13.922617 11.609469 9.521025 43 H 9.711309 11.140008 13.116330 11.557258 9.248394 44 H 6.064008 7.097103 9.046812 8.298551 6.114153 45 H 4.854883 5.511915 7.326699 6.668277 4.602343 46 H 5.806270 6.889205 8.469993 6.394369 4.056861 47 H 5.354080 6.961455 8.863536 7.541185 5.151336 48 H 6.693224 8.111949 9.929908 8.103387 5.716820 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763876 4.403372 47 H 4.895421 6.878316 5.991852 4.922464 4.823800 48 H 3.557343 5.139905 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937367267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000019 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3631 725. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000050 -0.000000425 -0.000000521 2 9 0.000000149 0.000000080 -0.000000050 3 9 0.000000615 0.000000844 0.000000341 4 8 0.000000172 0.000000193 0.000000059 5 7 -0.000000290 0.000000136 0.000000410 6 7 -0.000000141 0.000000059 0.000000610 7 7 -0.000000308 0.000000291 0.000000804 8 7 0.000000030 -0.000000284 -0.000000112 9 7 -0.000000430 -0.000000446 -0.000000101 10 6 -0.000000369 0.000000275 0.000000683 11 6 -0.000000115 0.000000330 0.000000510 12 6 -0.000000195 -0.000000066 0.000000117 13 6 0.000000069 0.000000125 0.000000029 14 6 0.000000183 -0.000000008 -0.000000213 15 6 0.000000344 0.000000066 -0.000000391 16 6 -0.000000215 -0.000000114 -0.000000472 17 6 0.000000012 -0.000000561 -0.000000559 18 6 -0.000000175 -0.000000476 0.000000004 19 6 -0.000000121 -0.000000592 0.000000113 20 6 -0.000000202 -0.000000366 -0.000000442 21 6 -0.000000394 -0.000000535 -0.000000488 22 6 -0.000000570 -0.000000505 -0.000000148 23 6 -0.000000364 -0.000000394 -0.000000295 24 6 -0.000000210 -0.000000226 -0.000000412 25 6 -0.000000187 -0.000000220 -0.000000080 26 6 0.000000261 0.000000289 0.000000079 27 6 0.000000350 0.000000489 0.000000231 28 6 0.000000517 0.000000637 0.000000293 29 6 0.000000485 0.000000652 0.000000185 30 6 0.000000329 0.000000460 0.000000145 31 6 0.000000178 0.000000292 0.000000148 32 1 -0.000000409 0.000000260 0.000000848 33 1 -0.000000137 0.000000287 0.000000565 34 1 0.000000079 0.000000069 0.000000020 35 1 0.000000129 -0.000000084 -0.000000247 36 1 -0.000000289 -0.000000685 -0.000000570 37 1 -0.000000436 -0.000000674 -0.000000330 38 1 -0.000000522 -0.000000701 -0.000000220 39 1 -0.000000051 -0.000000181 -0.000000062 40 1 0.000000033 -0.000000152 -0.000000134 41 1 0.000000364 0.000000523 0.000000219 42 1 0.000000581 0.000000777 0.000000277 43 1 0.000000337 0.000000422 0.000000109 44 1 -0.000000157 -0.000000045 0.000000158 45 1 -0.000000229 -0.000000134 0.000000129 46 1 0.000000432 0.000000140 -0.000000336 47 1 0.000000430 -0.000000018 -0.000000562 48 1 0.000000486 0.000000196 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 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 0.000000349 RMS 0.000000081 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= 4.55D-12 DEPred=-3.72D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00294 0.00343 0.00461 0.00785 Eigenvalues --- 0.00991 0.01030 0.01365 0.01434 0.01649 Eigenvalues --- 0.01823 0.01917 0.02016 0.02121 0.02129 Eigenvalues --- 0.02176 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02264 0.02268 Eigenvalues --- 0.02284 0.02291 0.02305 0.02308 0.02335 Eigenvalues --- 0.02501 0.02516 0.02574 0.03306 0.04291 Eigenvalues --- 0.04710 0.04987 0.05114 0.05445 0.05538 Eigenvalues --- 0.05631 0.05970 0.06591 0.06814 0.06952 Eigenvalues --- 0.07223 0.08312 0.09009 0.09502 0.12643 Eigenvalues --- 0.15353 0.15480 0.15827 0.15937 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16040 0.16507 0.17252 0.17532 Eigenvalues --- 0.19083 0.19272 0.21015 0.21994 0.22030 Eigenvalues --- 0.22560 0.23017 0.23195 0.23534 0.23759 Eigenvalues --- 0.24041 0.24636 0.24867 0.24985 0.25026 Eigenvalues --- 0.25104 0.25278 0.25683 0.25842 0.26517 Eigenvalues --- 0.27712 0.29169 0.29543 0.30415 0.31085 Eigenvalues --- 0.32852 0.33809 0.34203 0.34589 0.34655 Eigenvalues --- 0.34726 0.34945 0.35025 0.35263 0.35467 Eigenvalues --- 0.35533 0.35565 0.35566 0.35588 0.35647 Eigenvalues --- 0.35811 0.35949 0.36091 0.36279 0.37633 Eigenvalues --- 0.39570 0.39718 0.40208 0.42338 0.42792 Eigenvalues --- 0.43418 0.44029 0.45774 0.46095 0.46626 Eigenvalues --- 0.47092 0.47266 0.47427 0.47873 0.48235 Eigenvalues --- 0.48452 0.48926 0.50219 0.52009 0.52273 Eigenvalues --- 0.53060 0.53957 0.55534 0.59661 0.60334 Eigenvalues --- 0.65694 0.70629 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.47267627D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20459364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24361 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00001 0.00001 3.11400 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00001 0.00001 1.23100 D6 -0.87996 0.00000 0.00000 0.00001 0.00001 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00001 0.00001 -2.97661 D8 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00001 0.00001 3.11377 D10 -0.00324 -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 0.000321 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.112226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973884 7.928272 6.666797 2 9 0 -2.010751 10.807657 2.820751 3 9 0 2.349039 9.406391 -0.071939 4 8 0 1.087323 8.425785 4.448304 5 7 0 1.127506 11.186790 5.096725 6 7 0 2.119136 10.907706 5.972513 7 7 0 2.735290 12.582042 4.589428 8 7 0 -0.487340 7.382536 6.488932 9 7 0 3.761450 4.252677 11.999749 10 6 0 3.055842 11.767551 5.628278 11 6 0 1.517442 12.184118 4.282653 12 6 0 -0.104819 10.428549 5.106724 13 6 0 -0.056361 9.192570 4.169298 14 6 0 -1.346821 8.332239 4.367477 15 6 0 -1.354387 7.107823 3.441624 16 6 0 -1.471163 7.876915 5.798354 17 6 0 -2.190550 7.235659 8.031530 18 6 0 -0.870971 7.018649 7.765208 19 6 0 2.981958 4.723760 11.286242 20 6 0 0.123618 6.437366 8.684351 21 6 0 -0.112424 6.380438 10.061763 22 6 0 0.818432 5.817902 10.916935 23 6 0 2.013406 5.306388 10.402795 24 6 0 2.264258 5.366559 9.029841 25 6 0 1.324629 5.928274 8.182134 26 6 0 0.058727 9.653790 2.719805 27 6 0 1.168873 9.310365 1.952780 28 6 0 1.266873 9.753475 0.645394 29 6 0 0.295534 10.538323 0.050612 30 6 0 -0.817126 10.888799 0.804692 31 6 0 -0.912047 10.444200 2.109787 32 1 0 4.002358 11.814615 6.147896 33 1 0 0.888595 12.583491 3.500071 34 1 0 0.945329 8.005937 5.317358 35 1 0 -2.208095 8.961237 4.132507 36 1 0 -2.740489 7.011572 8.932614 37 1 0 -1.024754 6.794788 10.475528 38 1 0 0.629704 5.779603 11.983409 39 1 0 3.192076 4.971224 8.633030 40 1 0 1.514336 5.970637 7.116890 41 1 0 1.950873 8.701040 2.384546 42 1 0 0.412452 10.864240 -0.975665 43 1 0 -1.611968 11.500786 0.395478 44 1 0 -0.927160 11.085590 4.823350 45 1 0 -0.254352 10.104956 6.136239 46 1 0 -0.464672 6.500665 3.615422 47 1 0 -2.238509 6.494253 3.627255 48 1 0 -1.365773 7.414806 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900056 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654314 4.233237 4.794383 0.000000 5 N 5.468498 3.895184 5.601522 2.836409 0.000000 6 N 5.941205 5.196112 6.232351 3.089949 1.352118 7 N 7.652954 5.366709 5.653520 4.473274 2.188389 8 N 2.551933 5.244786 7.428732 2.780665 4.361000 9 N 9.344255 12.670440 13.201565 9.032724 10.132686 10 C 7.223309 5.871453 6.210243 4.053987 2.082861 11 C 6.630866 4.059550 5.231614 3.786490 1.345149 12 C 4.112998 3.000328 5.821063 2.421938 1.446947 13 C 4.043253 2.871711 4.880549 1.404925 2.497714 14 C 2.845593 2.993469 5.875508 2.437281 3.847410 15 C 3.701033 3.808551 5.598563 2.951673 5.053427 16 C 1.736376 4.212662 7.168931 2.944443 4.266221 17 C 1.719250 6.320103 9.538666 5.000036 5.935824 18 C 2.540899 6.332720 8.802877 4.100829 5.337426 19 C 8.190252 11.558784 12.301866 8.003252 9.138921 20 C 3.985955 7.618186 9.510006 4.777722 6.036214 21 C 4.702078 8.696905 10.858503 6.093747 7.020687 22 C 6.074454 9.922203 11.660847 6.979724 7.924350 23 C 6.760549 10.195351 11.253565 6.785590 7.969839 24 C 6.291620 9.296991 9.958405 5.633340 7.115947 25 C 4.977294 7.979822 9.015344 4.498373 6.100049 26 C 5.268102 2.371569 3.619470 2.356632 3.023596 27 C 6.426086 3.620120 2.345527 2.648919 3.661568 28 C 7.587667 4.072628 1.343917 4.032012 4.678480 29 C 7.827859 3.614577 2.348014 4.942615 5.155187 30 C 6.912352 2.344317 3.604249 4.792626 4.721434 31 C 5.598876 1.358205 4.058528 3.679693 3.692292 32 H 8.002555 6.945598 6.871633 4.782281 3.124723 33 H 6.827735 3.467170 4.998611 4.269093 2.134750 34 H 4.145751 4.777142 5.742490 0.975546 3.193696 35 H 2.841844 2.273524 6.216349 3.353538 4.124202 36 H 2.455349 7.231711 10.616988 6.063100 6.863518 37 H 4.426096 8.698903 11.377698 6.591544 7.270037 38 H 6.772665 10.779964 12.705948 7.999344 8.769943 39 H 7.115425 9.742481 9.806014 5.820302 7.443196 40 H 4.917219 7.367483 8.011267 3.651225 5.607045 41 H 6.571763 4.508056 2.586576 2.254014 3.769987 42 H 8.859707 4.504208 2.586969 5.985060 6.122848 43 H 7.344870 2.553705 4.504946 5.759097 5.450233 44 H 4.189992 2.293865 6.125115 3.357583 2.075242 45 H 3.523535 3.817222 6.768095 2.732916 2.039727 46 H 4.200607 4.644571 5.473285 2.609304 5.166146 47 H 3.440349 4.394061 6.573445 3.932695 5.958968 48 H 4.593715 3.479817 4.883599 3.355276 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414435 6.405336 0.000000 9 N 9.127660 11.195721 7.630028 0.000000 10 C 1.317288 1.358439 5.702914 9.877594 0.000000 11 C 2.201565 1.317425 5.651727 11.291453 2.085883 12 C 2.434165 3.601575 3.366752 10.030116 3.471991 13 C 3.305459 4.411161 2.973663 10.014698 4.294759 14 C 4.606738 5.896924 2.478148 10.049320 5.724896 15 C 5.736713 6.928924 3.180145 10.371362 6.778248 16 C 4.701731 6.426038 1.299698 8.886655 5.971579 17 C 6.024688 8.043368 2.302629 7.750564 7.337458 18 C 5.222955 7.351329 1.381473 6.858662 6.522147 19 C 8.198864 10.327669 6.489939 1.156987 9.035099 20 C 5.596436 7.832385 2.467079 5.385031 6.807965 21 C 6.495997 8.747331 3.729595 4.825977 7.662551 22 C 7.214239 9.458608 4.874457 3.504821 8.268870 23 C 7.142363 9.340851 5.087479 2.591568 8.101193 24 C 6.330294 8.485418 4.253431 3.507516 7.291772 25 C 5.505308 7.692212 2.874898 4.829069 6.604274 26 C 4.049408 4.385674 4.434310 11.357796 4.680801 27 C 4.428629 4.484356 5.199639 11.543104 4.807047 28 C 5.516956 5.070744 6.545652 12.860912 5.664455 29 C 6.207325 5.543470 7.212756 13.939290 6.343553 30 C 5.943767 5.459941 6.686795 13.796042 6.248125 31 C 4.931893 4.901230 5.360138 12.569323 5.465820 32 H 2.097562 2.150169 6.317992 9.564786 1.080791 33 H 3.230396 2.144058 6.154383 12.243378 3.145153 34 H 3.198018 4.967351 1.952884 8.165283 4.324428 35 H 5.089135 6.144596 3.317535 10.940727 6.149940 36 H 6.896232 8.937424 3.344529 7.700261 8.193622 37 H 6.861289 9.070635 4.065367 5.629682 8.054531 38 H 8.040318 10.265360 5.831506 3.484193 9.062525 39 H 6.593283 8.630407 4.893842 3.489311 7.432171 40 H 5.103923 7.182580 2.528735 5.642979 6.180325 41 H 4.215589 4.531996 4.952708 10.747941 4.598504 42 H 7.154847 6.270302 8.285656 14.942888 7.170463 43 H 6.736186 6.136528 7.440091 14.699245 7.017250 44 H 3.260696 3.963285 4.084142 10.962320 4.120350 45 H 2.510909 4.179299 2.755040 9.206334 3.738935 46 H 5.626185 6.940576 3.005873 9.654558 6.647233 47 H 6.630828 7.919951 3.470567 10.541481 7.735756 48 H 6.094846 6.952465 4.187730 11.337916 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975918 2.527140 1.506715 2.481797 17 C 7.231219 4.806174 4.827121 3.916587 4.667199 18 C 6.671940 4.391122 4.280198 3.673763 4.351439 19 C 10.336925 8.958753 8.936025 8.923495 9.275003 20 C 7.371760 5.364805 5.292376 4.938434 5.488187 21 C 8.350884 6.398411 6.529347 6.144766 6.774791 22 C 9.221226 7.474557 7.595015 7.342044 7.890837 23 C 9.219832 7.666276 7.631699 7.541351 7.940095 24 C 8.341021 6.828405 6.606702 6.600969 6.881480 25 C 7.374192 5.635064 5.354027 5.240925 5.571436 26 C 3.312537 2.514833 1.525451 2.537102 2.999977 27 C 3.715948 3.580502 2.535355 3.621630 3.665336 28 C 4.381834 4.716008 3.805715 4.764999 4.657186 29 C 4.702327 5.073126 4.347236 5.118541 5.097993 30 C 4.384549 4.384825 3.844025 4.417014 4.640888 31 C 3.694737 3.103787 2.557414 3.121950 3.619512 32 H 3.128973 4.458040 5.221414 6.626504 7.627091 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342249 2.648817 1.931197 2.502539 3.100594 35 H 4.928400 2.743332 2.164447 1.092082 2.154363 36 H 8.155204 5.767142 5.886466 4.952470 5.664055 37 H 8.594146 6.547867 6.815841 6.306804 7.048579 38 H 10.055224 8.333128 8.554494 8.271942 8.869210 39 H 8.588133 7.286066 6.949605 7.077638 7.223994 40 H 6.829367 5.151254 4.640716 4.617647 4.798995 41 H 3.990301 3.823664 2.730554 3.865593 3.818442 42 H 5.532900 6.119873 5.430001 6.168892 6.061751 43 H 5.036891 5.061326 4.689295 5.087904 5.351960 44 H 2.734081 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089484 2.177270 2.732130 4.177778 46 H 6.056040 4.216842 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246037 2.832830 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607392 5.701689 0.000000 20 C 3.597861 2.533538 1.473743 4.228049 0.000000 21 C 4.718291 3.028507 2.501373 3.717410 1.398649 22 C 5.973412 4.403359 3.772168 2.452423 2.418870 23 C 6.320657 5.197906 4.267122 1.434583 2.793468 24 C 5.540556 4.933100 3.762759 2.453494 2.418333 25 C 4.158853 3.753454 2.486644 3.719286 1.397793 26 C 3.869795 6.254681 5.767530 10.307004 6.776828 27 C 4.879857 7.248539 6.572461 10.556408 7.393289 28 C 6.129545 8.535114 7.920948 11.893999 8.770886 29 C 6.575778 8.987950 8.559430 12.933113 9.559752 30 C 5.868209 8.213337 7.964280 12.739845 9.098861 31 C 4.528697 6.855388 6.612101 11.493217 7.768669 32 H 6.751821 7.928872 7.026117 8.816124 7.098805 33 H 5.744774 7.656014 7.228758 11.259752 8.076930 34 H 2.467273 4.218268 3.204006 7.109720 3.804243 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490501 1.079167 2.204084 6.596973 2.931630 37 H 4.821435 2.743460 2.723894 4.582593 2.157504 38 H 6.860559 5.068657 4.645479 2.670944 3.401847 39 H 6.182574 5.870445 4.631783 2.672999 3.401124 40 H 3.779634 4.020327 2.684834 4.592615 2.146827 41 H 4.903427 7.154519 6.304345 9.804187 6.939064 42 H 7.639336 10.053446 9.635279 13.952140 10.629983 43 H 6.507176 8.765578 8.657457 13.625013 9.866909 44 H 3.397376 5.168224 5.019731 9.875376 6.133306 45 H 2.561047 3.946372 3.543875 8.121176 4.481846 46 H 2.769888 4.798008 4.201679 8.595239 5.103345 47 H 2.685934 4.466500 4.389511 9.436525 5.581854 48 H 3.436698 5.699868 5.407986 10.257077 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040427 9.082077 9.041516 7.941113 6.731940 27 C 8.716754 9.626847 9.388707 8.175467 7.089968 28 C 10.096922 11.008832 10.748990 9.515186 8.452097 29 C 10.847930 11.858869 11.725695 10.547491 9.403895 30 C 10.320624 11.430070 11.458569 10.375121 9.144428 31 C 8.965907 10.097675 10.184762 9.151967 7.891115 32 H 7.860029 8.297089 8.026028 7.273515 6.779186 33 H 9.084916 10.039322 10.093019 9.195375 8.148850 34 H 5.125472 6.013223 5.855768 4.742195 3.559142 35 H 6.797679 8.066529 8.396160 7.543708 6.170776 36 H 2.929169 4.245974 5.260095 5.269062 4.273399 37 H 1.084082 2.132248 3.383939 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281427 9.077255 8.707462 7.441566 6.456968 42 H 11.924964 12.925334 12.764095 11.565631 10.443232 43 H 11.040999 12.202584 12.315044 11.278568 10.015413 44 H 7.088245 8.241808 8.554315 7.783767 6.553616 45 H 5.413124 6.510357 6.809734 6.096617 4.911572 46 H 6.457077 7.444770 7.323633 6.168402 4.938024 47 H 6.777616 7.933585 8.086888 7.122818 5.810611 48 H 7.837587 8.941633 8.944111 7.835830 6.553226 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382010 32 H 5.654484 5.647911 6.481412 7.248885 7.254956 33 H 3.143349 3.631256 4.037483 4.053789 3.611998 34 H 3.201370 3.615507 4.998453 5.879952 5.637490 35 H 2.759319 4.034478 4.986282 5.041550 4.089577 36 H 7.308621 8.323800 9.604947 10.027232 9.208439 37 H 8.336611 9.152998 10.518409 11.155093 10.503767 38 H 10.057321 10.647559 12.031136 12.851021 12.375820 39 H 8.167652 8.218713 9.506769 10.632049 10.600673 40 H 5.917666 6.159640 7.500091 8.501854 8.334739 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319379 3.650653 4.732874 5.439529 5.223040 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673588 3.195729 3.931864 4.243830 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953912 4.925419 0.000000 35 H 2.823175 7.125537 4.807305 3.501508 0.000000 36 H 7.853478 8.734407 8.586563 5.257765 5.208231 37 H 9.127790 8.318589 9.264286 5.652860 6.806447 38 H 11.028322 9.047065 10.877819 7.035085 8.933788 39 H 9.452513 7.325603 9.465723 5.025041 8.083116 40 H 7.139411 6.425051 7.563251 2.775703 5.630873 41 H 3.363095 5.297710 4.176871 3.177369 4.518858 42 H 3.383894 8.033415 4.818168 6.932243 6.048314 43 H 2.131928 8.044218 4.130806 6.555810 4.557418 44 H 2.788375 5.156166 2.700323 3.637928 2.575059 45 H 4.093894 4.587227 3.794582 2.552583 3.023267 46 H 4.244827 7.389577 6.232609 2.674048 3.059627 47 H 4.434443 8.579528 6.846442 3.908767 2.518375 48 H 3.076387 7.890700 5.746283 3.772764 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317612 0.000000 38 H 4.709915 2.457954 0.000000 39 H 6.280772 4.949934 4.294679 0.000000 40 H 4.741723 4.290298 4.949957 2.472310 0.000000 41 H 8.230454 8.829051 10.120200 7.382118 5.480943 42 H 11.088647 12.237476 13.922584 11.609521 9.521079 43 H 9.711298 11.139958 13.116294 11.557304 9.248443 44 H 6.063979 7.097015 9.046755 8.298629 6.114243 45 H 4.854855 5.511820 7.326638 6.668361 4.602448 46 H 5.806281 6.889213 8.469994 6.394324 4.056807 47 H 5.354105 6.961492 8.863560 7.541131 5.151269 48 H 6.693237 8.111954 9.929907 8.103356 5.716787 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499711 0.000000 45 H 4.572657 7.183336 6.061996 1.771438 0.000000 46 H 3.491642 6.394389 6.056859 4.763877 4.403370 47 H 4.895422 6.878317 5.991853 4.922463 4.823801 48 H 3.557335 5.139909 4.555428 4.423388 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934985548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000031 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3512 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3252 488. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000000375 -0.000000390 2 9 0.000000067 0.000000143 -0.000000115 3 9 0.000000729 0.000000783 0.000000266 4 8 0.000000442 0.000000165 0.000000010 5 7 -0.000000346 0.000000467 0.000000475 6 7 -0.000000142 0.000000002 0.000000565 7 7 -0.000000081 0.000000324 0.000000723 8 7 -0.000000181 -0.000000041 -0.000000520 9 7 -0.000000402 -0.000000484 -0.000000067 10 6 -0.000000328 0.000000345 0.000000734 11 6 -0.000000475 -0.000000120 0.000000553 12 6 0.000000020 0.000000069 0.000000030 13 6 -0.000000289 0.000000045 0.000000226 14 6 0.000000183 0.000000164 -0.000000271 15 6 0.000000128 0.000000012 -0.000000395 16 6 0.000000285 -0.000000422 -0.000000129 17 6 -0.000000219 -0.000000499 -0.000000598 18 6 -0.000000150 -0.000000421 -0.000000206 19 6 -0.000000522 -0.000000306 -0.000000289 20 6 -0.000000250 -0.000000344 -0.000000372 21 6 -0.000000364 -0.000000706 -0.000000082 22 6 -0.000000557 -0.000000559 -0.000000282 23 6 -0.000000171 -0.000000532 -0.000000082 24 6 -0.000000162 -0.000000225 -0.000000129 25 6 0.000000168 -0.000000229 -0.000000259 26 6 0.000000352 0.000000245 0.000000091 27 6 0.000000417 0.000000429 0.000000240 28 6 0.000000277 0.000000776 0.000000385 29 6 0.000000500 0.000000587 0.000000168 30 6 0.000000369 0.000000442 0.000000203 31 6 0.000000228 0.000000373 -0.000000063 32 1 -0.000000370 0.000000248 0.000000852 33 1 -0.000000073 0.000000385 0.000000605 34 1 0.000000105 0.000000081 -0.000000023 35 1 0.000000107 -0.000000115 -0.000000160 36 1 -0.000000333 -0.000000662 -0.000000598 37 1 -0.000000428 -0.000000808 -0.000000320 38 1 -0.000000606 -0.000000759 -0.000000293 39 1 -0.000000013 -0.000000077 -0.000000110 40 1 0.000000101 -0.000000094 -0.000000100 41 1 0.000000373 0.000000512 0.000000259 42 1 0.000000574 0.000000770 0.000000318 43 1 0.000000332 0.000000425 0.000000142 44 1 -0.000000148 -0.000000113 0.000000238 45 1 -0.000000293 -0.000000169 0.000000058 46 1 0.000000498 0.000000129 -0.000000317 47 1 0.000000502 0.000000001 -0.000000582 48 1 0.000000483 0.000000137 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 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 0.000000352 RMS 0.000000090 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= 2.77D-11 DEPred=-5.11D-11 R=-5.43D-01 Trust test=-5.43D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00259 0.00327 0.00364 0.00787 Eigenvalues --- 0.00976 0.01032 0.01343 0.01542 0.01659 Eigenvalues --- 0.01823 0.01918 0.02014 0.02122 0.02129 Eigenvalues --- 0.02176 0.02189 0.02216 0.02222 0.02227 Eigenvalues --- 0.02235 0.02238 0.02249 0.02263 0.02268 Eigenvalues --- 0.02286 0.02295 0.02307 0.02323 0.02335 Eigenvalues --- 0.02507 0.02522 0.02577 0.03305 0.04363 Eigenvalues --- 0.04724 0.05122 0.05127 0.05468 0.05569 Eigenvalues --- 0.05636 0.05968 0.06639 0.06890 0.06957 Eigenvalues --- 0.07248 0.08314 0.09026 0.09559 0.12709 Eigenvalues --- 0.15451 0.15617 0.15837 0.15965 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16029 0.16040 0.16518 0.17417 0.17545 Eigenvalues --- 0.19248 0.19324 0.21006 0.22035 0.22261 Eigenvalues --- 0.22790 0.23001 0.23257 0.23555 0.23853 Eigenvalues --- 0.24099 0.24636 0.24914 0.24987 0.25029 Eigenvalues --- 0.25103 0.25390 0.25847 0.25937 0.26726 Eigenvalues --- 0.27962 0.29255 0.29546 0.30493 0.31110 Eigenvalues --- 0.32892 0.34140 0.34309 0.34600 0.34703 Eigenvalues --- 0.34729 0.34960 0.35065 0.35279 0.35470 Eigenvalues --- 0.35533 0.35568 0.35590 0.35599 0.35652 Eigenvalues --- 0.35819 0.35982 0.36101 0.36359 0.37777 Eigenvalues --- 0.39646 0.39751 0.40584 0.42442 0.42786 Eigenvalues --- 0.43433 0.44164 0.46091 0.46245 0.46628 Eigenvalues --- 0.47124 0.47282 0.47440 0.47963 0.48324 Eigenvalues --- 0.48495 0.49077 0.50452 0.52021 0.52296 Eigenvalues --- 0.53076 0.53966 0.55579 0.59682 0.60008 Eigenvalues --- 0.66021 0.70210 1.30149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.61525097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47927 0.52073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 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Maximum Force 0.000000 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=-4.729208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928270 6.666799 2 9 0 -2.010748 10.807664 2.820752 3 9 0 2.349033 9.406378 -0.071941 4 8 0 1.087320 8.425783 4.448303 5 7 0 1.127513 11.186788 5.096723 6 7 0 2.119146 10.907700 5.972507 7 7 0 2.735303 12.582030 4.589417 8 7 0 -0.487343 7.382542 6.488936 9 7 0 3.761454 4.252685 11.999750 10 6 0 3.055855 11.767539 5.628267 11 6 0 1.517452 12.184112 4.282647 12 6 0 -0.104814 10.428551 5.106724 13 6 0 -0.056362 9.192572 4.169299 14 6 0 -1.346825 8.332245 4.367481 15 6 0 -1.354399 7.107830 3.441627 16 6 0 -1.471166 7.876920 5.798358 17 6 0 -2.190554 7.235655 8.031530 18 6 0 -0.870973 7.018649 7.765211 19 6 0 2.981961 4.723768 11.286244 20 6 0 0.123616 6.437368 8.684353 21 6 0 -0.112444 6.380398 10.061760 22 6 0 0.818413 5.817864 10.916932 23 6 0 2.013408 5.306393 10.402797 24 6 0 2.264279 5.366606 9.029848 25 6 0 1.324647 5.928318 8.182141 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168869 9.310359 1.952780 28 6 0 1.266870 9.753467 0.645393 29 6 0 0.295532 10.538317 0.050610 30 6 0 -0.817125 10.888799 0.804691 31 6 0 -0.912046 10.444202 2.109787 32 1 0 4.002373 11.814599 6.147880 33 1 0 0.888604 12.583488 3.500067 34 1 0 0.945327 8.005937 5.317359 35 1 0 -2.208097 8.961247 4.132514 36 1 0 -2.740495 7.011565 8.932613 37 1 0 -1.024791 6.794712 10.475524 38 1 0 0.629670 5.779533 11.983402 39 1 0 3.192112 4.971304 8.633040 40 1 0 1.514370 5.970713 7.116902 41 1 0 1.950867 8.701032 2.384546 42 1 0 0.412451 10.864232 -0.975667 43 1 0 -1.611965 11.500789 0.395478 44 1 0 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6.320110 9.538665 5.000038 5.935833 18 C 2.540900 6.332724 8.802876 4.100831 5.337430 19 C 8.190254 11.558784 12.301861 8.003250 9.138916 20 C 3.985956 7.618190 9.510004 4.777723 6.036215 21 C 4.702077 8.696921 10.858513 6.093762 7.020718 22 C 6.074454 9.922217 11.660855 6.979735 7.924375 23 C 6.760551 10.195353 11.253561 6.785590 7.969835 24 C 6.291623 9.296980 9.958388 5.633325 7.115914 25 C 4.977297 7.979810 9.015327 4.498355 6.100014 26 C 5.268105 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587668 4.072628 1.343918 4.032011 4.678480 29 C 7.827861 3.614576 2.348014 4.942614 5.155188 30 C 6.912356 2.344316 3.604249 4.792626 4.721435 31 C 5.598881 1.358205 4.058528 3.679693 3.692293 32 H 8.002566 6.945598 6.871625 4.782277 3.124723 33 H 6.827745 3.467169 4.998612 4.269093 2.134750 34 H 4.145753 4.777143 5.742489 0.975546 3.193695 35 H 2.841844 2.273526 6.216351 3.353538 4.124201 36 H 2.455348 7.231718 10.616987 6.063103 6.863529 37 H 4.426095 8.698933 11.377719 6.591570 7.270093 38 H 6.772664 10.779985 12.705964 7.999363 8.769984 39 H 7.115428 9.742461 9.805986 5.820275 7.443141 40 H 4.917224 7.367460 8.011237 3.651186 5.606980 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859710 4.504208 2.586969 5.985059 6.122848 43 H 7.344875 2.553704 4.504946 5.759096 5.450233 44 H 4.190002 2.293867 6.125117 3.357583 2.075242 45 H 3.523546 3.817224 6.768095 2.732916 2.039728 46 H 4.200601 4.644569 5.473280 2.609305 5.166146 47 H 3.440338 4.394062 6.573445 3.932696 5.958969 48 H 4.593709 3.479814 4.883601 3.355281 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405333 0.000000 9 N 9.127653 11.195713 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877586 0.000000 11 C 2.201565 1.317425 5.651724 11.291446 2.085883 12 C 2.434166 3.601575 3.366750 10.030112 3.471991 13 C 3.305459 4.411158 2.973662 10.014697 4.294757 14 C 4.606738 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180149 10.371367 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024699 8.043378 2.302629 7.750566 7.337469 18 C 5.222960 7.351333 1.381473 6.858663 6.522152 19 C 8.198858 10.327662 6.489939 1.156987 9.035092 20 C 5.596438 7.832386 2.467079 5.385031 6.807967 21 C 6.496033 8.747368 3.729599 4.825977 7.662589 22 C 7.214268 9.458639 4.874460 3.504821 8.268903 23 C 7.142358 9.340846 5.087480 2.591568 8.101188 24 C 6.330254 8.485377 4.253428 3.507516 7.291728 25 C 5.505266 7.692171 2.874894 4.829069 6.604230 26 C 4.049406 4.385670 4.434310 11.357794 4.680798 27 C 4.428626 4.484350 5.199638 11.543100 4.807042 28 C 5.516954 5.070739 6.545651 12.860909 5.664450 29 C 6.207324 5.543465 7.212756 13.939287 6.343549 30 C 5.943766 5.459938 6.686795 13.796040 6.248122 31 C 4.931893 4.901227 5.360138 12.569322 5.465818 32 H 2.097562 2.150169 6.317989 9.564777 1.080791 33 H 3.230396 2.144058 6.154381 12.243372 3.145152 34 H 3.198015 4.967347 1.952884 8.165281 4.324424 35 H 5.089134 6.144594 3.317534 10.940726 6.149939 36 H 6.896246 8.937438 3.344529 7.700265 8.193636 37 H 6.861353 9.070701 4.065375 5.629681 8.054600 38 H 8.040367 10.265412 5.831510 3.484193 9.062579 39 H 6.593215 8.630336 4.893837 3.489311 7.432095 40 H 5.103845 7.182504 2.528727 5.642978 6.180243 41 H 4.215586 4.531990 4.952706 10.747937 4.598498 42 H 7.154846 6.270297 8.285656 14.942885 7.170459 43 H 6.736186 6.136525 7.440092 14.699243 7.017248 44 H 3.260697 3.963286 4.084140 10.962316 4.120351 45 H 2.510910 4.179300 2.755038 9.206330 3.738937 46 H 5.626185 6.940572 3.005878 9.654565 6.647230 47 H 6.630827 7.919949 3.470569 10.541485 7.735754 48 H 6.094847 6.952463 4.187734 11.337922 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506715 2.481796 17 C 7.231228 4.806182 4.827124 3.916586 4.667194 18 C 6.671944 4.391125 4.280200 3.673764 4.351440 19 C 10.336919 8.958750 8.936023 8.923496 9.275008 20 C 7.371761 5.364807 5.292376 4.938435 5.488189 21 C 8.350916 6.398436 6.529361 6.144772 6.774789 22 C 9.221253 7.474576 7.595026 7.342049 7.890836 23 C 9.219828 7.666274 7.631698 7.541352 7.940099 24 C 8.340986 6.828381 6.606687 6.600966 6.881490 25 C 7.374156 5.635037 5.354011 5.240922 5.571446 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621630 3.665336 28 C 4.381832 4.716009 3.805715 4.764999 4.657185 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384548 4.384826 3.844026 4.417014 4.640886 31 C 3.694735 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221412 6.626502 7.627089 33 H 1.080455 2.865655 3.583175 4.880841 5.917543 34 H 4.342246 2.648815 1.931197 2.502540 3.100598 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155215 5.767151 5.886469 4.952469 5.664049 37 H 8.594205 6.547912 6.815868 6.306814 7.048573 38 H 10.055269 8.333159 8.554512 8.271949 8.869206 39 H 8.588073 7.286026 6.949580 7.077632 7.224007 40 H 6.829300 5.151204 4.640683 4.617639 4.799012 41 H 3.990298 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119874 5.430001 6.168893 6.061750 43 H 5.036890 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501373 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158851 3.753459 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767532 10.307002 6.776829 27 C 4.879857 7.248540 6.572461 10.556404 7.393288 28 C 6.129545 8.535115 7.920948 11.893995 8.770885 29 C 6.575778 8.987952 8.559431 12.933110 9.559752 30 C 5.868210 8.213341 7.964282 12.739843 9.098862 31 C 4.528699 6.855392 6.612104 11.493216 7.768670 32 H 6.751823 7.928884 7.026122 8.816116 7.098807 33 H 5.744775 7.656023 7.228762 11.259747 8.076931 34 H 2.467274 4.218271 3.204007 7.109719 3.804243 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821442 2.743454 2.723895 4.582592 2.157505 38 H 6.860562 5.068653 4.645479 2.670945 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779631 4.020334 2.684835 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804183 6.939062 42 H 7.639336 10.053447 9.635280 13.952137 10.629983 43 H 6.507178 8.765582 8.657460 13.625012 9.866910 44 H 3.397378 5.168232 5.019734 9.875373 6.133307 45 H 2.561049 3.946381 3.543879 8.121173 4.481847 46 H 2.769888 4.798004 4.201681 8.595246 5.103349 47 H 2.685932 4.466491 4.389509 9.436529 5.581854 48 H 3.436698 5.699864 5.407987 10.257083 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040441 9.082088 9.041515 7.941098 6.731924 27 C 8.716765 9.626856 9.388705 8.175451 7.089951 28 C 10.096934 11.008842 10.748987 9.515170 8.452081 29 C 10.847942 11.858879 11.725694 10.547477 9.403880 30 C 10.320638 11.430082 11.458569 10.375108 9.144414 31 C 8.965921 10.097687 10.184762 9.151954 7.891102 32 H 7.860071 8.297124 8.026022 7.273467 6.779139 33 H 9.084946 10.039346 10.093016 9.195344 8.148818 34 H 5.125485 6.013234 5.855767 4.742181 3.559123 35 H 6.797683 8.066532 8.396160 7.543704 6.170771 36 H 2.929163 4.245971 5.260099 5.269071 4.273408 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281438 9.077263 8.707458 7.441549 6.456949 42 H 11.924977 12.925345 12.764093 11.565616 10.443217 43 H 11.041013 12.202596 12.315043 11.278555 10.015400 44 H 7.088268 8.241826 8.554313 7.783744 6.553592 45 H 5.413150 6.510377 6.809732 6.096592 4.911543 46 H 6.457075 7.444771 7.323640 6.168416 4.938038 47 H 6.777605 7.933577 8.086891 7.122833 5.810627 48 H 7.837586 8.941634 8.944116 7.835839 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647905 6.481405 7.248880 7.254952 33 H 3.143349 3.631256 4.037483 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034480 4.986284 5.041552 4.089580 36 H 7.308623 8.323801 9.604948 10.027234 9.208442 37 H 8.336637 9.153021 10.518433 11.155118 10.503793 38 H 10.057339 10.647575 12.031153 12.851039 12.375839 39 H 8.167627 8.218685 9.506742 10.632023 10.600650 40 H 5.917636 6.159608 7.500061 8.501826 8.334713 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319376 3.650649 4.732869 5.439523 5.223036 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195732 3.931866 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953907 4.925418 0.000000 35 H 2.823177 7.125536 4.807304 3.501508 0.000000 36 H 7.853482 8.734422 8.586573 5.257768 5.208230 37 H 9.127817 8.318662 9.264341 5.652884 6.806457 38 H 11.028341 9.047124 10.877860 7.035101 8.933794 39 H 9.452490 7.325518 9.465670 5.025016 8.083109 40 H 7.139384 6.424964 7.563192 2.775663 5.630864 41 H 3.363095 5.297703 4.176871 3.177367 4.518860 42 H 3.383894 8.033409 4.818169 6.932242 6.048317 43 H 2.131928 8.044216 4.130805 6.555810 4.557421 44 H 2.788377 5.156167 2.700323 3.637927 2.575058 45 H 4.093895 4.587229 3.794582 2.552582 3.023265 46 H 4.244823 7.389574 6.232607 2.674052 3.059627 47 H 4.434444 8.579526 6.846442 3.908769 2.518377 48 H 3.076385 7.890700 5.746283 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317593 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280783 4.949933 4.294679 0.000000 40 H 4.741736 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829073 10.120215 7.382089 5.480909 42 H 11.088648 12.237501 13.922601 11.609495 9.521052 43 H 9.711302 11.139985 13.116314 11.557282 9.248419 44 H 6.063988 7.097059 9.046784 8.298592 6.114199 45 H 4.854866 5.511869 7.326671 6.668321 4.602396 46 H 5.806277 6.889208 8.469991 6.394343 4.056831 47 H 5.354095 6.961472 8.863545 7.541154 5.151299 48 H 6.693232 8.111951 9.929906 8.103368 5.716801 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491639 6.394384 6.056855 4.763876 4.403370 47 H 4.895422 6.878318 5.991854 4.922463 4.823800 48 H 3.557340 5.139909 4.555425 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935149520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000020 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2250 201. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 -0.000000406 -0.000000467 2 9 0.000000120 0.000000102 -0.000000047 3 9 0.000000642 0.000000823 0.000000325 4 8 0.000000233 0.000000171 0.000000060 5 7 -0.000000291 0.000000245 0.000000432 6 7 -0.000000241 0.000000063 0.000000535 7 7 -0.000000203 0.000000332 0.000000770 8 7 -0.000000141 -0.000000171 -0.000000230 9 7 -0.000000448 -0.000000431 -0.000000116 10 6 -0.000000315 0.000000276 0.000000706 11 6 -0.000000284 0.000000102 0.000000584 12 6 -0.000000071 -0.000000011 0.000000110 13 6 -0.000000029 0.000000146 0.000000099 14 6 0.000000191 0.000000037 -0.000000256 15 6 0.000000307 0.000000052 -0.000000391 16 6 0.000000176 -0.000000321 -0.000000191 17 6 -0.000000088 -0.000000558 -0.000000513 18 6 -0.000000125 -0.000000372 -0.000000356 19 6 -0.000000218 -0.000000534 0.000000010 20 6 -0.000000237 -0.000000372 -0.000000347 21 6 -0.000000337 -0.000000645 -0.000000296 22 6 -0.000000552 -0.000000544 -0.000000237 23 6 -0.000000378 -0.000000394 -0.000000221 24 6 -0.000000174 -0.000000214 -0.000000277 25 6 -0.000000049 -0.000000216 -0.000000166 26 6 0.000000278 0.000000267 0.000000101 27 6 0.000000399 0.000000465 0.000000196 28 6 0.000000397 0.000000700 0.000000313 29 6 0.000000506 0.000000619 0.000000205 30 6 0.000000372 0.000000440 0.000000153 31 6 0.000000189 0.000000330 0.000000049 32 1 -0.000000385 0.000000259 0.000000849 33 1 -0.000000116 0.000000325 0.000000565 34 1 0.000000075 0.000000067 0.000000011 35 1 0.000000097 -0.000000069 -0.000000243 36 1 -0.000000320 -0.000000682 -0.000000565 37 1 -0.000000448 -0.000000726 -0.000000341 38 1 -0.000000546 -0.000000737 -0.000000276 39 1 -0.000000037 -0.000000128 -0.000000071 40 1 0.000000051 -0.000000110 -0.000000123 41 1 0.000000363 0.000000520 0.000000230 42 1 0.000000575 0.000000771 0.000000299 43 1 0.000000340 0.000000421 0.000000122 44 1 -0.000000160 -0.000000056 0.000000168 45 1 -0.000000244 -0.000000149 0.000000089 46 1 0.000000438 0.000000149 -0.000000329 47 1 0.000000436 -0.000000019 -0.000000561 48 1 0.000000483 0.000000185 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000164 RMS 0.000000028 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= -4.27D-11 DEPred=-4.73D-11 R= 9.04D-01 Trust test= 9.04D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00221 0.00281 0.00336 0.00389 0.00788 Eigenvalues --- 0.00982 0.01033 0.01353 0.01496 0.01651 Eigenvalues --- 0.01823 0.01918 0.02019 0.02121 0.02129 Eigenvalues --- 0.02176 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02264 0.02268 Eigenvalues --- 0.02287 0.02293 0.02306 0.02315 0.02335 Eigenvalues --- 0.02505 0.02523 0.02575 0.03309 0.04317 Eigenvalues --- 0.04712 0.05003 0.05116 0.05446 0.05545 Eigenvalues --- 0.05632 0.05969 0.06599 0.06824 0.06954 Eigenvalues --- 0.07218 0.08311 0.09021 0.09526 0.12670 Eigenvalues --- 0.15381 0.15550 0.15840 0.15943 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16038 0.16519 0.17309 0.17552 Eigenvalues --- 0.19140 0.19285 0.21004 0.22030 0.22175 Eigenvalues --- 0.22651 0.23022 0.23206 0.23546 0.23783 Eigenvalues --- 0.24064 0.24638 0.24885 0.24986 0.25029 Eigenvalues --- 0.25110 0.25350 0.25770 0.25855 0.26623 Eigenvalues --- 0.27735 0.29171 0.29549 0.30435 0.31090 Eigenvalues --- 0.32873 0.33957 0.34231 0.34591 0.34663 Eigenvalues --- 0.34727 0.34948 0.35030 0.35243 0.35467 Eigenvalues --- 0.35533 0.35566 0.35574 0.35588 0.35649 Eigenvalues --- 0.35811 0.35952 0.36089 0.36306 0.37623 Eigenvalues --- 0.39534 0.39683 0.40270 0.42354 0.42790 Eigenvalues --- 0.43426 0.44139 0.45940 0.46096 0.46630 Eigenvalues --- 0.47091 0.47267 0.47423 0.47893 0.48250 Eigenvalues --- 0.48454 0.48946 0.50235 0.52012 0.52298 Eigenvalues --- 0.53072 0.53958 0.55544 0.59550 0.60060 Eigenvalues --- 0.65771 0.70340 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.81005942D-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= 2.20831838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 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0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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=-6.126545D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973890 7.928268 6.666798 2 9 0 -2.010747 10.807666 2.820753 3 9 0 2.349032 9.406375 -0.071941 4 8 0 1.087319 8.425781 4.448303 5 7 0 1.127515 11.186787 5.096723 6 7 0 2.119148 10.907697 5.972506 7 7 0 2.735306 12.582026 4.589415 8 7 0 -0.487344 7.382543 6.488936 9 7 0 3.761456 4.252690 11.999750 10 6 0 3.055858 11.767535 5.628265 11 6 0 1.517454 12.184110 4.282647 12 6 0 -0.104814 10.428551 5.106725 13 6 0 -0.056362 9.192571 4.169300 14 6 0 -1.346826 8.332246 4.367481 15 6 0 -1.354402 7.107831 3.441627 16 6 0 -1.471166 7.876920 5.798358 17 6 0 -2.190555 7.235653 8.031530 18 6 0 -0.870974 7.018649 7.765211 19 6 0 2.981963 4.723772 11.286244 20 6 0 0.123615 6.437368 8.684353 21 6 0 -0.112448 6.380392 10.061759 22 6 0 0.818410 5.817859 10.916931 23 6 0 2.013408 5.306396 10.402797 24 6 0 2.264283 5.366615 9.029849 25 6 0 1.324651 5.928326 8.182142 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168869 9.310358 1.952779 28 6 0 1.266869 9.753465 0.645392 29 6 0 0.295532 10.538317 0.050610 30 6 0 -0.817124 10.888800 0.804692 31 6 0 -0.912046 10.444203 2.109787 32 1 0 4.002377 11.814593 6.147877 33 1 0 0.888605 12.583487 3.500068 34 1 0 0.945326 8.005936 5.317359 35 1 0 -2.208098 8.961249 4.132515 36 1 0 -2.740496 7.011563 8.932612 37 1 0 -1.024798 6.794699 10.475523 38 1 0 0.629664 5.779522 11.983401 39 1 0 3.192119 4.971320 8.633042 40 1 0 1.514377 5.970726 7.116904 41 1 0 1.950866 8.701030 2.384546 42 1 0 0.412451 10.864232 -0.975667 43 1 0 -1.611964 11.500791 0.395479 44 1 0 -0.927153 11.085594 4.823353 45 1 0 -0.254346 10.104958 6.136240 46 1 0 -0.464687 6.500670 3.615420 47 1 0 -2.238524 6.494263 3.627263 48 1 0 -1.365792 7.414814 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900066 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233238 4.794381 0.000000 5 N 5.468510 3.895184 5.601523 2.836410 0.000000 6 N 5.941218 5.196113 6.232348 3.089947 1.352118 7 N 7.652967 5.366707 5.653513 4.473270 2.188389 8 N 2.551934 5.244788 7.428731 2.780665 4.360998 9 N 9.344257 12.670440 13.201559 9.032722 10.132677 10 C 7.223322 5.871453 6.210236 4.053982 2.082861 11 C 6.630878 4.059548 5.231613 3.786488 1.345149 12 C 4.113009 3.000330 5.821064 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701025 3.808550 5.598561 2.951676 5.053428 16 C 1.736377 4.212666 7.168930 2.944443 4.266223 17 C 1.719250 6.320111 9.538664 5.000038 5.935835 18 C 2.540900 6.332725 8.802876 4.100831 5.337430 19 C 8.190254 11.558783 12.301860 8.003249 9.138913 20 C 3.985956 7.618190 9.510003 4.777723 6.036214 21 C 4.702077 8.696923 10.858515 6.093764 7.020721 22 C 6.074454 9.922218 11.660856 6.979737 7.924377 23 C 6.760551 10.195352 11.253560 6.785589 7.969833 24 C 6.291624 9.296978 9.958385 5.633321 7.115906 25 C 4.977297 7.979808 9.015324 4.498351 6.100007 26 C 5.268106 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827862 3.614576 2.348014 4.942614 5.155188 30 C 6.912357 2.344316 3.604249 4.792626 4.721435 31 C 5.598882 1.358205 4.058528 3.679693 3.692293 32 H 8.002568 6.945597 6.871623 4.782276 3.124723 33 H 6.827747 3.467168 4.998613 4.269093 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193695 35 H 2.841844 2.273527 6.216351 3.353538 4.124200 36 H 2.455348 7.231719 10.616987 6.063103 6.863531 37 H 4.426095 8.698937 11.377723 6.591574 7.270101 38 H 6.772664 10.779987 12.705966 7.999365 8.769989 39 H 7.115429 9.742457 9.805981 5.820270 7.443130 40 H 4.917225 7.367456 8.011231 3.651179 5.606968 41 H 6.571763 4.508056 2.586576 2.254011 3.769987 42 H 8.859710 4.504208 2.586969 5.985059 6.122849 43 H 7.344877 2.553704 4.504946 5.759096 5.450233 44 H 4.190004 2.293867 6.125118 3.357583 2.075242 45 H 3.523548 3.817224 6.768095 2.732916 2.039728 46 H 4.200600 4.644568 5.473278 2.609305 5.166146 47 H 3.440336 4.394062 6.573444 3.932696 5.958969 48 H 4.593708 3.479814 4.883602 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414432 6.405332 0.000000 9 N 9.127649 11.195709 7.630029 0.000000 10 C 1.317288 1.358439 5.702911 9.877581 0.000000 11 C 2.201565 1.317425 5.651723 11.291442 2.085883 12 C 2.434166 3.601575 3.366750 10.030110 3.471991 13 C 3.305458 4.411158 2.973662 10.014695 4.294756 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928920 3.180149 10.371369 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024701 8.043380 2.302629 7.750566 7.337471 18 C 5.222961 7.351333 1.381473 6.858663 6.522152 19 C 8.198854 10.327658 6.489939 1.156987 9.035087 20 C 5.596437 7.832385 2.467079 5.385031 6.807966 21 C 6.496038 8.747372 3.729600 4.825977 7.662594 22 C 7.214271 9.458642 4.874460 3.504821 8.268906 23 C 7.142355 9.340843 5.087480 2.591568 8.101184 24 C 6.330245 8.485368 4.253428 3.507516 7.291718 25 C 5.505257 7.692162 2.874894 4.829069 6.604220 26 C 4.049406 4.385669 4.434310 11.357793 4.680797 27 C 4.428626 4.484349 5.199637 11.543099 4.807041 28 C 5.516953 5.070737 6.545651 12.860907 5.664448 29 C 6.207323 5.543464 7.212756 13.939285 6.343548 30 C 5.943766 5.459936 6.686795 13.796039 6.248121 31 C 4.931892 4.901226 5.360138 12.569321 5.465816 32 H 2.097562 2.150169 6.317988 9.564771 1.080791 33 H 3.230396 2.144058 6.154380 12.243368 3.145152 34 H 3.198014 4.967346 1.952884 8.165280 4.324423 35 H 5.089134 6.144593 3.317534 10.940726 6.149938 36 H 6.896248 8.937440 3.344529 7.700266 8.193638 37 H 6.861363 9.070711 4.065377 5.629681 8.054611 38 H 8.040373 10.265418 5.831511 3.484194 9.062586 39 H 6.593201 8.630322 4.893836 3.489312 7.432079 40 H 5.103830 7.182490 2.528726 5.642978 6.180228 41 H 4.215585 4.531989 4.952706 10.747936 4.598497 42 H 7.154845 6.270295 8.285656 14.942884 7.170458 43 H 6.736185 6.136524 7.440092 14.699242 7.017247 44 H 3.260697 3.963287 4.084139 10.962313 4.120352 45 H 2.510910 4.179301 2.755036 9.206327 3.738937 46 H 5.626184 6.940570 3.005879 9.654568 6.647229 47 H 6.630827 7.919948 3.470569 10.541487 7.735753 48 H 6.094848 6.952463 4.187735 11.337925 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231229 4.806183 4.827124 3.916586 4.667193 18 C 6.671944 4.391125 4.280200 3.673764 4.351440 19 C 10.336915 8.958748 8.936022 8.923496 9.275010 20 C 7.371760 5.364806 5.292376 4.938435 5.488190 21 C 8.350920 6.398439 6.529363 6.144772 6.774789 22 C 9.221255 7.474578 7.595027 7.342049 7.890837 23 C 9.219825 7.666272 7.631697 7.541352 7.940101 24 C 8.340978 6.828376 6.606684 6.600966 6.881492 25 C 7.374148 5.635031 5.354008 5.240921 5.571448 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621630 3.665336 28 C 4.381831 4.716009 3.805715 4.764998 4.657185 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384547 4.384826 3.844026 4.417015 4.640886 31 C 3.694735 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865655 3.583176 4.880841 5.917543 34 H 4.342245 2.648815 1.931197 2.502540 3.100599 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155217 5.767152 5.886469 4.952468 5.664048 37 H 8.594214 6.547919 6.815872 6.306816 7.048573 38 H 10.055274 8.333163 8.554514 8.271949 8.869206 39 H 8.588061 7.286018 6.949575 7.077631 7.224011 40 H 6.829288 5.151194 4.640677 4.617638 4.799016 41 H 3.990298 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119875 5.430001 6.168893 6.061749 43 H 5.036889 5.061328 4.689296 5.087905 5.351958 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089483 2.177269 2.732129 4.177778 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533539 1.473743 4.228050 0.000000 21 C 4.718294 3.028503 2.501373 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540554 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753460 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767532 10.307001 6.776828 27 C 4.879857 7.248540 6.572461 10.556403 7.393288 28 C 6.129545 8.535115 7.920947 11.893994 8.770884 29 C 6.575779 8.987952 8.559431 12.933109 9.559751 30 C 5.868211 8.213341 7.964282 12.739842 9.098862 31 C 4.528699 6.855393 6.612104 11.493216 7.768670 32 H 6.751823 7.928886 7.026123 8.816111 7.098806 33 H 5.744775 7.656024 7.228762 11.259744 8.076930 34 H 2.467274 4.218271 3.204007 7.109718 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743452 2.723895 4.582592 2.157505 38 H 6.860563 5.068652 4.645479 2.670945 3.401847 39 H 6.182571 5.870452 4.631783 2.672999 3.401125 40 H 3.779630 4.020336 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053448 9.635280 13.952136 10.629982 43 H 6.507178 8.765583 8.657460 13.625011 9.866910 44 H 3.397378 5.168232 5.019734 9.875370 6.133306 45 H 2.561049 3.946383 3.543879 8.121170 4.481846 46 H 2.769888 4.798004 4.201682 8.595249 5.103350 47 H 2.685932 4.466489 4.389508 9.436531 5.581854 48 H 3.436698 5.699863 5.407987 10.257085 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082090 9.041514 7.941095 6.731921 27 C 8.716767 9.626857 9.388704 8.175448 7.089948 28 C 10.096935 11.008843 10.748986 9.515167 8.452078 29 C 10.847944 11.858881 11.725693 10.547474 9.403877 30 C 10.320640 11.430083 11.458568 10.375105 9.144412 31 C 8.965923 10.097689 10.184761 9.151952 7.891099 32 H 7.860076 8.297128 8.026018 7.273455 6.779129 33 H 9.084949 10.039349 10.093013 9.195337 8.148811 34 H 5.125487 6.013235 5.855767 4.742177 3.559120 35 H 6.797684 8.066533 8.396160 7.543703 6.170770 36 H 2.929161 4.245970 5.260099 5.269072 4.273409 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281439 9.077264 8.707457 7.441546 6.456946 42 H 11.924979 12.925346 12.764092 11.565613 10.443215 43 H 11.041015 12.202598 12.315043 11.278552 10.015397 44 H 7.088270 8.241827 8.554311 7.783739 6.553586 45 H 5.413153 6.510378 6.809729 6.096585 4.911537 46 H 6.457075 7.444772 7.323642 6.168419 4.938042 47 H 6.777603 7.933576 8.086892 7.122836 5.810630 48 H 7.837587 8.941635 8.944118 7.835842 6.553238 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481403 7.248879 7.254951 33 H 3.143349 3.631257 4.037484 4.053790 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089580 36 H 7.308623 8.323801 9.604948 10.027234 9.208443 37 H 8.336640 9.153025 10.518436 11.155122 10.503797 38 H 10.057342 10.647578 12.031155 12.851041 12.375841 39 H 8.167622 8.218680 9.506737 10.632018 10.600645 40 H 5.917630 6.159602 7.500056 8.501822 8.334708 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319375 3.650647 4.732867 5.439522 5.223035 47 H 4.010416 4.727008 5.639302 5.963913 5.412877 48 H 2.673590 3.195733 3.931866 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953906 4.925418 0.000000 35 H 2.823178 7.125535 4.807304 3.501508 0.000000 36 H 7.853483 8.734425 8.586575 5.257768 5.208230 37 H 9.127821 8.318674 9.264349 5.652888 6.806459 38 H 11.028344 9.047132 10.877865 7.035104 8.933794 39 H 9.452486 7.325500 9.465659 5.025011 8.083107 40 H 7.139380 6.424947 7.563181 2.775655 5.630863 41 H 3.363095 5.297701 4.176873 3.177366 4.518860 42 H 3.383894 8.033407 4.818170 6.932242 6.048317 43 H 2.131928 8.044214 4.130805 6.555810 4.557421 44 H 2.788377 5.156168 2.700323 3.637927 2.575057 45 H 4.093895 4.587230 3.794582 2.552581 3.023265 46 H 4.244822 7.389572 6.232606 2.674053 3.059627 47 H 4.434445 8.579525 6.846442 3.908770 2.518377 48 H 3.076385 7.890699 5.746284 3.772771 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317590 0.000000 38 H 4.709906 2.457952 0.000000 39 H 6.280785 4.949933 4.294680 0.000000 40 H 4.741738 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829076 10.120217 7.382084 5.480903 42 H 11.088649 12.237505 13.922603 11.609490 9.521047 43 H 9.711303 11.139989 13.116316 11.557277 9.248415 44 H 6.063989 7.097065 9.046788 8.298584 6.114190 45 H 4.854867 5.511876 7.326674 6.668312 4.602386 46 H 5.806277 6.889208 8.469992 6.394347 4.056836 47 H 5.354093 6.961469 8.863543 7.541159 5.151305 48 H 6.693231 8.111951 9.929907 8.103372 5.716805 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491638 6.394382 6.056854 4.763875 4.403370 47 H 4.895422 6.878318 5.991855 4.922463 4.823800 48 H 3.557341 5.139908 4.555425 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935901357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2114 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000103 -0.000000456 -0.000000454 2 9 0.000000082 0.000000106 -0.000000017 3 9 0.000000611 0.000000841 0.000000352 4 8 0.000000166 0.000000192 0.000000089 5 7 -0.000000223 0.000000144 0.000000431 6 7 -0.000000286 0.000000098 0.000000509 7 7 -0.000000236 0.000000314 0.000000796 8 7 -0.000000044 -0.000000140 -0.000000362 9 7 -0.000000370 -0.000000484 -0.000000044 10 6 -0.000000309 0.000000270 0.000000709 11 6 -0.000000225 0.000000201 0.000000569 12 6 -0.000000092 0.000000014 0.000000159 13 6 0.000000042 0.000000085 0.000000049 14 6 0.000000138 0.000000004 -0.000000237 15 6 0.000000352 0.000000077 -0.000000371 16 6 0.000000092 -0.000000238 -0.000000303 17 6 -0.000000293 -0.000000523 -0.000000431 18 6 -0.000000167 -0.000000384 -0.000000334 19 6 -0.000000594 -0.000000305 -0.000000335 20 6 -0.000000204 -0.000000405 -0.000000235 21 6 -0.000000364 -0.000000602 -0.000000199 22 6 -0.000000318 -0.000000642 -0.000000310 23 6 -0.000000224 -0.000000485 -0.000000099 24 6 -0.000000135 -0.000000278 0.000000037 25 6 -0.000000019 -0.000000257 -0.000000225 26 6 0.000000249 0.000000290 0.000000114 27 6 0.000000368 0.000000488 0.000000202 28 6 0.000000452 0.000000683 0.000000247 29 6 0.000000487 0.000000627 0.000000241 30 6 0.000000358 0.000000442 0.000000139 31 6 0.000000264 0.000000291 0.000000024 32 1 -0.000000398 0.000000257 0.000000845 33 1 -0.000000135 0.000000300 0.000000548 34 1 0.000000072 0.000000077 0.000000002 35 1 0.000000129 -0.000000093 -0.000000247 36 1 -0.000000287 -0.000000693 -0.000000573 37 1 -0.000000456 -0.000000731 -0.000000381 38 1 -0.000000566 -0.000000744 -0.000000317 39 1 -0.000000080 -0.000000094 -0.000000080 40 1 0.000000036 -0.000000081 -0.000000173 41 1 0.000000369 0.000000513 0.000000230 42 1 0.000000577 0.000000768 0.000000296 43 1 0.000000348 0.000000418 0.000000116 44 1 -0.000000160 -0.000000046 0.000000156 45 1 -0.000000240 -0.000000144 0.000000114 46 1 0.000000427 0.000000140 -0.000000337 47 1 0.000000429 -0.000000017 -0.000000563 48 1 0.000000482 0.000000199 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 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 0.000000278 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00223 0.00277 0.00333 0.00384 0.00787 Eigenvalues --- 0.00985 0.01034 0.01351 0.01531 0.01656 Eigenvalues --- 0.01823 0.01918 0.02015 0.02121 0.02129 Eigenvalues --- 0.02176 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02235 0.02238 0.02249 0.02264 0.02269 Eigenvalues --- 0.02287 0.02294 0.02306 0.02322 0.02334 Eigenvalues --- 0.02507 0.02527 0.02576 0.03302 0.04346 Eigenvalues --- 0.04720 0.04995 0.05120 0.05457 0.05545 Eigenvalues --- 0.05633 0.05969 0.06601 0.06855 0.06955 Eigenvalues --- 0.07228 0.08311 0.09020 0.09543 0.12693 Eigenvalues --- 0.15386 0.15576 0.15839 0.15956 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16006 Eigenvalues --- 0.16026 0.16037 0.16528 0.17321 0.17547 Eigenvalues --- 0.19209 0.19283 0.21006 0.22030 0.22244 Eigenvalues --- 0.22719 0.23020 0.23235 0.23549 0.23783 Eigenvalues --- 0.24081 0.24638 0.24892 0.24987 0.25031 Eigenvalues --- 0.25112 0.25383 0.25802 0.25868 0.26708 Eigenvalues --- 0.27825 0.29176 0.29548 0.30472 0.31104 Eigenvalues --- 0.32875 0.34004 0.34277 0.34594 0.34675 Eigenvalues --- 0.34727 0.34947 0.35044 0.35249 0.35468 Eigenvalues --- 0.35533 0.35567 0.35588 0.35596 0.35649 Eigenvalues --- 0.35810 0.35963 0.36093 0.36308 0.37656 Eigenvalues --- 0.39586 0.39678 0.40438 0.42407 0.42786 Eigenvalues --- 0.43428 0.44128 0.46067 0.46119 0.46632 Eigenvalues --- 0.47091 0.47272 0.47430 0.47942 0.48295 Eigenvalues --- 0.48471 0.49014 0.50285 0.52013 0.52303 Eigenvalues --- 0.53078 0.53955 0.55547 0.59527 0.59992 Eigenvalues --- 0.65882 0.69968 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.88283181D-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= 2.23329179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 -0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00000 -0.00000 1.23100 D6 -0.87996 0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000005 0.000004 NO Predicted change in Energy=-7.226827D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928270 6.666800 2 9 0 -2.010748 10.807666 2.820751 3 9 0 2.349032 9.406372 -0.071940 4 8 0 1.087318 8.425782 4.448303 5 7 0 1.127515 11.186788 5.096723 6 7 0 2.119148 10.907698 5.972507 7 7 0 2.735309 12.582023 4.589413 8 7 0 -0.487344 7.382545 6.488938 9 7 0 3.761456 4.252688 11.999748 10 6 0 3.055859 11.767534 5.628264 11 6 0 1.517457 12.184109 4.282644 12 6 0 -0.104813 10.428553 5.106724 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346827 8.332248 4.367482 15 6 0 -1.354405 7.107833 3.441629 16 6 0 -1.471167 7.876922 5.798360 17 6 0 -2.190555 7.235654 8.031531 18 6 0 -0.870975 7.018650 7.765212 19 6 0 2.981963 4.723771 11.286243 20 6 0 0.123615 6.437369 8.684354 21 6 0 -0.112452 6.380383 10.061759 22 6 0 0.818407 5.817849 10.916930 23 6 0 2.013409 5.306396 10.402797 24 6 0 2.264287 5.366624 9.029850 25 6 0 1.324655 5.928336 8.182143 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168868 9.310357 1.952780 28 6 0 1.266869 9.753463 0.645393 29 6 0 0.295533 10.538314 0.050609 30 6 0 -0.817124 10.888798 0.804690 31 6 0 -0.912046 10.444202 2.109786 32 1 0 4.002378 11.814591 6.147877 33 1 0 0.888609 12.583486 3.500064 34 1 0 0.945325 8.005938 5.317360 35 1 0 -2.208099 8.961251 4.132517 36 1 0 -2.740497 7.011564 8.932613 37 1 0 -1.024805 6.794683 10.475523 38 1 0 0.629658 5.779505 11.983399 39 1 0 3.192127 4.971336 8.633043 40 1 0 1.514384 5.970743 7.116906 41 1 0 1.950866 8.701029 2.384547 42 1 0 0.412452 10.864228 -0.975668 43 1 0 -1.611963 11.500788 0.395476 44 1 0 -0.927152 11.085596 4.823351 45 1 0 -0.254347 10.104961 6.136240 46 1 0 -0.464690 6.500671 3.615421 47 1 0 -2.238527 6.494265 3.627266 48 1 0 -1.365796 7.414815 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900068 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468512 3.895186 5.601523 2.836409 0.000000 6 N 5.941219 5.196114 6.232348 3.089947 1.352118 7 N 7.652968 5.366709 5.653511 4.473268 2.188389 8 N 2.551934 5.244789 7.428730 2.780664 4.360997 9 N 9.344257 12.670441 13.201556 9.032721 10.132677 10 C 7.223323 5.871455 6.210235 4.053982 2.082861 11 C 6.630880 4.059551 5.231610 3.786487 1.345149 12 C 4.113011 3.000331 5.821063 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701024 3.808549 5.598562 2.951677 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320113 9.538664 5.000038 5.935836 18 C 2.540900 6.332726 8.802875 4.100831 5.337431 19 C 8.190254 11.558785 12.301857 8.003249 9.138913 20 C 3.985957 7.618191 9.510002 4.777722 6.036215 21 C 4.702078 8.696929 10.858516 6.093767 7.020729 22 C 6.074455 9.922223 11.660857 6.979739 7.924384 23 C 6.760551 10.195354 11.253558 6.785588 7.969833 24 C 6.291624 9.296976 9.958380 5.633318 7.115901 25 C 4.977298 7.979806 9.015319 4.498347 6.100000 26 C 5.268107 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648916 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827863 3.614576 2.348014 4.942613 5.155189 30 C 6.912359 2.344316 3.604249 4.792626 4.721436 31 C 5.598884 1.358205 4.058528 3.679693 3.692294 32 H 8.002568 6.945599 6.871623 4.782275 3.124723 33 H 6.827749 3.467170 4.998610 4.269091 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193694 35 H 2.841844 2.273527 6.216353 3.353539 4.124200 36 H 2.455348 7.231721 10.616986 6.063103 6.863532 37 H 4.426095 8.698945 11.377727 6.591580 7.270114 38 H 6.772664 10.779994 12.705968 7.999369 8.769999 39 H 7.115430 9.742453 9.805973 5.820264 7.443119 40 H 4.917226 7.367451 8.011223 3.651170 5.606954 41 H 6.571763 4.508056 2.586576 2.254011 3.769986 42 H 8.859711 4.504208 2.586969 5.985059 6.122850 43 H 7.344878 2.553704 4.504946 5.759096 5.450235 44 H 4.190007 2.293868 6.125117 3.357583 2.075242 45 H 3.523549 3.817225 6.768095 2.732917 2.039728 46 H 4.200600 4.644567 5.473277 2.609305 5.166146 47 H 3.440334 4.394062 6.573446 3.932697 5.958969 48 H 4.593706 3.479812 4.883604 3.355283 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127649 11.195708 7.630029 0.000000 10 C 1.317288 1.358439 5.702909 9.877580 0.000000 11 C 2.201565 1.317425 5.651722 11.291442 2.085883 12 C 2.434166 3.601575 3.366750 10.030111 3.471991 13 C 3.305459 4.411157 2.973662 10.014695 4.294756 14 C 4.606737 5.896921 2.478148 10.049321 5.724893 15 C 5.736714 6.928920 3.180150 10.371369 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971579 17 C 6.024701 8.043381 2.302629 7.750566 7.337471 18 C 5.222960 7.351333 1.381473 6.858663 6.522152 19 C 8.198854 10.327657 6.489939 1.156987 9.035086 20 C 5.596436 7.832385 2.467079 5.385031 6.807965 21 C 6.496045 8.747380 3.729601 4.825977 7.662602 22 C 7.214278 9.458649 4.874461 3.504820 8.268913 23 C 7.142355 9.340842 5.087480 2.591568 8.101183 24 C 6.330238 8.485359 4.253427 3.507516 7.291709 25 C 5.505248 7.692152 2.874893 4.829069 6.604211 26 C 4.049407 4.385669 4.434310 11.357793 4.680797 27 C 4.428626 4.484348 5.199637 11.543097 4.807041 28 C 5.516954 5.070736 6.545650 12.860905 5.664448 29 C 6.207325 5.543464 7.212756 13.939284 6.343549 30 C 5.943768 5.459938 6.686795 13.796038 6.248123 31 C 4.931893 4.901227 5.360139 12.569321 5.465818 32 H 2.097562 2.150169 6.317987 9.564770 1.080791 33 H 3.230396 2.144058 6.154380 12.243368 3.145152 34 H 3.198013 4.967344 1.952884 8.165280 4.324421 35 H 5.089133 6.144593 3.317533 10.940726 6.149938 36 H 6.896248 8.937441 3.344529 7.700267 8.193639 37 H 6.861376 9.070725 4.065379 5.629680 8.054625 38 H 8.040384 10.265430 5.831512 3.484193 9.062598 39 H 6.593188 8.630306 4.893835 3.489311 7.432064 40 H 5.103814 7.182473 2.528724 5.642978 6.180210 41 H 4.215585 4.531986 4.952705 10.747933 4.598495 42 H 7.154846 6.270296 8.285655 14.942882 7.170459 43 H 6.736187 6.136526 7.440092 14.699242 7.017249 44 H 3.260697 3.963287 4.084140 10.962316 4.120352 45 H 2.510911 4.179301 2.755037 9.206330 3.738937 46 H 5.626185 6.940569 3.005880 9.654568 6.647228 47 H 6.630827 7.919947 3.470569 10.541486 7.735753 48 H 6.094849 6.952463 4.187735 11.337925 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231231 4.806185 4.827125 3.916586 4.667193 18 C 6.671944 4.391127 4.280200 3.673764 4.351440 19 C 10.336915 8.958749 8.936022 8.923496 9.275010 20 C 7.371760 5.364807 5.292376 4.938435 5.488190 21 C 8.350928 6.398446 6.529367 6.144774 6.774788 22 C 9.221262 7.474585 7.595031 7.342050 7.890836 23 C 9.219825 7.666273 7.631698 7.541352 7.940101 24 C 8.340971 6.828373 6.606681 6.600965 6.881493 25 C 7.374141 5.635027 5.354004 5.240920 5.571450 26 C 3.312534 2.514833 1.525451 2.537102 2.999976 27 C 3.715943 3.580502 2.535355 3.621631 3.665336 28 C 4.381830 4.716009 3.805715 4.764999 4.657185 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384548 4.384827 3.844026 4.417015 4.640885 31 C 3.694736 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865655 3.583175 4.880841 5.917542 34 H 4.342244 2.648815 1.931197 2.502541 3.100600 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155219 5.767154 5.886470 4.952468 5.664047 37 H 8.594227 6.547931 6.815878 6.306819 7.048571 38 H 10.055285 8.333172 8.554519 8.271951 8.869205 39 H 8.588049 7.286011 6.949570 7.077630 7.224012 40 H 6.829273 5.151185 4.640669 4.617636 4.799019 41 H 3.990296 3.823663 2.730554 3.865593 3.818444 42 H 5.532899 6.119875 5.430001 6.168893 6.061749 43 H 5.036891 5.061328 4.689296 5.087905 5.351957 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056034 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718295 3.028503 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933106 3.762760 2.453494 2.418334 25 C 4.158850 3.753461 2.486645 3.719285 1.397793 26 C 3.869796 6.254684 5.767532 10.307000 6.776829 27 C 4.879857 7.248540 6.572461 10.556401 7.393287 28 C 6.129545 8.535115 7.920947 11.893992 8.770884 29 C 6.575779 8.987953 8.559431 12.933108 9.559751 30 C 5.868211 8.213342 7.964283 12.739842 9.098862 31 C 4.528700 6.855394 6.612105 11.493216 7.768671 32 H 6.751822 7.928886 7.026122 8.816109 7.098805 33 H 5.744776 7.656027 7.228763 11.259744 8.076931 34 H 2.467274 4.218271 3.204007 7.109717 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821445 2.743451 2.723896 4.582591 2.157505 38 H 6.860564 5.068652 4.645480 2.670945 3.401847 39 H 6.182570 5.870453 4.631784 2.672999 3.401125 40 H 3.779629 4.020338 2.684836 4.592614 2.146828 41 H 4.903425 7.154517 6.304342 9.804179 6.939060 42 H 7.639337 10.053448 9.635281 13.952135 10.629982 43 H 6.507179 8.765584 8.657461 13.625011 9.866911 44 H 3.397379 5.168236 5.019736 9.875373 6.133308 45 H 2.561049 3.946384 3.543881 8.121173 4.481849 46 H 2.769888 4.798004 4.201682 8.595249 5.103351 47 H 2.685931 4.466487 4.389507 9.436530 5.581853 48 H 3.436698 5.699862 5.407987 10.257085 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040446 9.082092 9.041514 7.941092 6.731918 27 C 8.716769 9.626859 9.388703 8.175444 7.089943 28 C 10.096938 11.008844 10.748984 9.515162 8.452073 29 C 10.847947 11.858883 11.725692 10.547470 9.403873 30 C 10.320644 11.430086 11.458568 10.375102 9.144409 31 C 8.965927 10.097692 10.184762 9.151949 7.891096 32 H 7.860084 8.297135 8.026017 7.273445 6.779118 33 H 9.084957 10.039355 10.093014 9.195331 8.148805 34 H 5.125490 6.013237 5.855766 4.742174 3.559116 35 H 6.797685 8.066534 8.396160 7.543702 6.170769 36 H 2.929160 4.245970 5.260101 5.269074 4.273412 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281441 9.077265 8.707455 7.441541 6.456941 42 H 11.924982 12.925348 12.764091 11.565609 10.443211 43 H 11.041019 12.202601 12.315043 11.278550 10.015395 44 H 7.088279 8.241835 8.554313 7.783737 6.553583 45 H 5.413162 6.510386 6.809732 6.096583 4.911534 46 H 6.457075 7.444771 7.323642 6.168421 4.938044 47 H 6.777600 7.933573 8.086891 7.122838 5.810632 48 H 7.837586 8.941635 8.944118 7.835843 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647903 6.481404 7.248880 7.254953 33 H 3.143348 3.631254 4.037482 4.053789 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308624 8.323801 9.604948 10.027235 9.208444 37 H 8.336647 9.153030 10.518441 11.155128 10.503804 38 H 10.057346 10.647581 12.031158 12.851045 12.375846 39 H 8.167616 8.218673 9.506730 10.632012 10.600639 40 H 5.917623 6.159594 7.500048 8.501814 8.334702 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319374 3.650646 4.732866 5.439520 5.223033 47 H 4.010417 4.727009 5.639303 5.963913 5.412877 48 H 2.673591 3.195735 3.931868 4.243830 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953904 4.925416 0.000000 35 H 2.823179 7.125535 4.807305 3.501508 0.000000 36 H 7.853484 8.734425 8.586577 5.257768 5.208229 37 H 9.127829 8.318688 9.264362 5.652893 6.806462 38 H 11.028349 9.047144 10.877875 7.035107 8.933796 39 H 9.452480 7.325483 9.465648 5.025006 8.083106 40 H 7.139373 6.424928 7.563168 2.775646 5.630861 41 H 3.363095 5.297700 4.176869 3.177366 4.518861 42 H 3.383894 8.033409 4.818169 6.932242 6.048319 43 H 2.131928 8.044216 4.130807 6.555810 4.557422 44 H 2.788377 5.156168 2.700324 3.637927 2.575057 45 H 4.093896 4.587230 3.794582 2.552582 3.023263 46 H 4.244821 7.389572 6.232604 2.674054 3.059627 47 H 4.434445 8.579524 6.846442 3.908770 2.518377 48 H 3.076384 7.890701 5.746283 3.772772 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317586 0.000000 38 H 4.709905 2.457951 0.000000 39 H 6.280788 4.949933 4.294679 0.000000 40 H 4.741742 4.290299 4.949957 2.472308 0.000000 41 H 8.230452 8.829080 10.120220 7.382076 5.480894 42 H 11.088649 12.237511 13.922608 11.609483 9.521040 43 H 9.711304 11.139996 13.116322 11.557272 9.248409 44 H 6.063992 7.097078 9.046798 8.298578 6.114182 45 H 4.854869 5.511889 7.326684 6.668307 4.602377 46 H 5.806276 6.889206 8.469990 6.394350 4.056840 47 H 5.354090 6.961464 8.863539 7.541162 5.151310 48 H 6.693230 8.111950 9.929906 8.103373 5.716807 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491638 6.394381 6.056851 4.763875 4.403371 47 H 4.895423 6.878318 5.991854 4.922463 4.823799 48 H 3.557344 5.139908 4.555423 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935681284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000006 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2870 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3631 725. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 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 -0.000000109 -0.000000448 -0.000000486 2 9 0.000000110 0.000000097 -0.000000002 3 9 0.000000597 0.000000842 0.000000355 4 8 0.000000117 0.000000198 0.000000095 5 7 -0.000000197 0.000000104 0.000000430 6 7 -0.000000303 0.000000087 0.000000465 7 7 -0.000000243 0.000000337 0.000000798 8 7 -0.000000019 -0.000000209 -0.000000240 9 7 -0.000000379 -0.000000464 -0.000000049 10 6 -0.000000323 0.000000244 0.000000714 11 6 -0.000000216 0.000000246 0.000000600 12 6 -0.000000136 0.000000012 0.000000166 13 6 0.000000113 0.000000120 0.000000014 14 6 0.000000152 -0.000000031 -0.000000223 15 6 0.000000396 0.000000092 -0.000000368 16 6 0.000000040 -0.000000205 -0.000000282 17 6 -0.000000214 -0.000000550 -0.000000470 18 6 -0.000000137 -0.000000370 -0.000000354 19 6 -0.000000503 -0.000000373 -0.000000253 20 6 -0.000000210 -0.000000405 -0.000000273 21 6 -0.000000375 -0.000000574 -0.000000258 22 6 -0.000000296 -0.000000641 -0.000000296 23 6 -0.000000268 -0.000000451 -0.000000123 24 6 -0.000000165 -0.000000268 -0.000000011 25 6 -0.000000071 -0.000000267 -0.000000217 26 6 0.000000224 0.000000293 0.000000115 27 6 0.000000360 0.000000490 0.000000190 28 6 0.000000480 0.000000662 0.000000251 29 6 0.000000494 0.000000638 0.000000237 30 6 0.000000359 0.000000455 0.000000129 31 6 0.000000245 0.000000270 0.000000071 32 1 -0.000000391 0.000000257 0.000000838 33 1 -0.000000142 0.000000290 0.000000549 34 1 0.000000060 0.000000068 0.000000007 35 1 0.000000125 -0.000000081 -0.000000271 36 1 -0.000000286 -0.000000702 -0.000000550 37 1 -0.000000469 -0.000000698 -0.000000383 38 1 -0.000000558 -0.000000721 -0.000000308 39 1 -0.000000088 -0.000000109 -0.000000082 40 1 0.000000014 -0.000000091 -0.000000168 41 1 0.000000359 0.000000509 0.000000216 42 1 0.000000577 0.000000771 0.000000289 43 1 0.000000351 0.000000424 0.000000113 44 1 -0.000000166 -0.000000044 0.000000153 45 1 -0.000000219 -0.000000133 0.000000116 46 1 0.000000413 0.000000144 -0.000000340 47 1 0.000000412 -0.000000025 -0.000000561 48 1 0.000000484 0.000000210 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000842 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00226 0.00289 0.00344 0.00406 0.00787 Eigenvalues --- 0.00980 0.01033 0.01360 0.01527 0.01654 Eigenvalues --- 0.01823 0.01917 0.02015 0.02121 0.02129 Eigenvalues --- 0.02176 0.02190 0.02219 0.02222 0.02226 Eigenvalues --- 0.02235 0.02238 0.02249 0.02264 0.02269 Eigenvalues --- 0.02288 0.02295 0.02306 0.02323 0.02333 Eigenvalues --- 0.02509 0.02530 0.02575 0.03303 0.04345 Eigenvalues --- 0.04720 0.04988 0.05122 0.05458 0.05542 Eigenvalues --- 0.05633 0.05970 0.06595 0.06847 0.06956 Eigenvalues --- 0.07231 0.08312 0.09026 0.09538 0.12689 Eigenvalues --- 0.15380 0.15566 0.15847 0.15955 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16026 0.16038 0.16530 0.17357 0.17556 Eigenvalues --- 0.19200 0.19279 0.21014 0.22029 0.22243 Eigenvalues --- 0.22743 0.23025 0.23237 0.23547 0.23776 Eigenvalues --- 0.24076 0.24638 0.24894 0.24986 0.25031 Eigenvalues --- 0.25114 0.25388 0.25788 0.25866 0.26722 Eigenvalues --- 0.27788 0.29161 0.29550 0.30465 0.31104 Eigenvalues --- 0.32873 0.33973 0.34262 0.34593 0.34674 Eigenvalues --- 0.34727 0.34947 0.35041 0.35246 0.35467 Eigenvalues --- 0.35533 0.35567 0.35588 0.35599 0.35650 Eigenvalues --- 0.35808 0.35962 0.36092 0.36298 0.37648 Eigenvalues --- 0.39562 0.39665 0.40455 0.42409 0.42783 Eigenvalues --- 0.43424 0.44098 0.46060 0.46111 0.46634 Eigenvalues --- 0.47089 0.47272 0.47431 0.47931 0.48273 Eigenvalues --- 0.48471 0.49007 0.50280 0.52010 0.52313 Eigenvalues --- 0.53078 0.53954 0.55548 0.59455 0.59932 Eigenvalues --- 0.65841 0.69638 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.74361572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25813509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.484908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928266 6.666795 2 9 0 -2.010747 10.807666 2.820755 3 9 0 2.349033 9.406382 -0.071941 4 8 0 1.087320 8.425780 4.448301 5 7 0 1.127512 11.186786 5.096725 6 7 0 2.119146 10.907695 5.972507 7 7 0 2.735299 12.582030 4.589421 8 7 0 -0.487343 7.382538 6.488933 9 7 0 3.761455 4.252695 11.999753 10 6 0 3.055853 11.767537 5.628268 11 6 0 1.517448 12.184112 4.282652 12 6 0 -0.104815 10.428547 5.106726 13 6 0 -0.056362 9.192569 4.169299 14 6 0 -1.346825 8.332242 4.367478 15 6 0 -1.354397 7.107827 3.441623 16 6 0 -1.471166 7.876915 5.798355 17 6 0 -2.190554 7.235652 8.031528 18 6 0 -0.870974 7.018646 7.765208 19 6 0 2.981962 4.723775 11.286246 20 6 0 0.123616 6.437367 8.684351 21 6 0 -0.112439 6.380413 10.061760 22 6 0 0.818420 5.817882 10.916933 23 6 0 2.013408 5.306397 10.402798 24 6 0 2.264273 5.366594 9.029847 25 6 0 1.324641 5.928304 8.182138 26 6 0 0.058726 9.653790 2.719805 27 6 0 1.168869 9.310360 1.952779 28 6 0 1.266870 9.753470 0.645393 29 6 0 0.295533 10.538323 0.050613 30 6 0 -0.817124 10.888804 0.804695 31 6 0 -0.912045 10.444204 2.109789 32 1 0 4.002373 11.814596 6.147881 33 1 0 0.888598 12.583490 3.500075 34 1 0 0.945327 8.005933 5.317356 35 1 0 -2.208097 8.961244 4.132511 36 1 0 -2.740495 7.011563 8.932611 37 1 0 -1.024781 6.794738 10.475524 38 1 0 0.629681 5.779563 11.983405 39 1 0 3.192102 4.971282 8.633039 40 1 0 1.514359 5.970686 7.116898 41 1 0 1.950867 8.701031 2.384544 42 1 0 0.412452 10.864241 -0.975664 43 1 0 -1.611963 11.500796 0.395482 44 1 0 -0.927156 11.085589 4.823356 45 1 0 -0.254345 10.104951 6.136241 46 1 0 -0.464683 6.500667 3.615418 47 1 0 -2.238519 6.494259 3.627256 48 1 0 -1.365785 7.414811 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468507 3.895182 5.601523 2.836410 0.000000 6 N 5.941216 5.196110 6.232347 3.089947 1.352118 7 N 7.652963 5.366703 5.653516 4.473273 2.188389 8 N 2.551934 5.244787 7.428731 2.780665 4.360998 9 N 9.344256 12.670436 13.201562 9.032721 10.132672 10 C 7.223319 5.871450 6.210236 4.053984 2.082861 11 C 6.630873 4.059545 5.231616 3.786491 1.345149 12 C 4.113005 3.000329 5.821064 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993471 5.875507 2.437282 3.847410 15 C 3.701028 3.808553 5.598561 2.951674 5.053428 16 C 1.736377 4.212665 7.168930 2.944443 4.266222 17 C 1.719250 6.320108 9.538665 5.000037 5.935830 18 C 2.540900 6.332722 8.802877 4.100830 5.337427 19 C 8.190253 11.558780 12.301862 8.003249 9.138909 20 C 3.985956 7.618187 9.510005 4.777722 6.036211 21 C 4.702078 8.696913 10.858510 6.093756 7.020703 22 C 6.074454 9.922209 11.660852 6.979730 7.924360 23 C 6.760550 10.195349 11.253563 6.785589 7.969829 24 C 6.291623 9.296982 9.958394 5.633329 7.115919 25 C 4.977296 7.979813 9.015334 4.498361 6.100022 26 C 5.268104 2.371569 3.619470 2.356631 3.023595 27 C 6.426086 3.620120 2.345527 2.648918 3.661568 28 C 7.587668 4.072628 1.343918 4.032011 4.678480 29 C 7.827861 3.614576 2.348014 4.942614 5.155186 30 C 6.912355 2.344317 3.604249 4.792626 4.721433 31 C 5.598880 1.358205 4.058528 3.679693 3.692291 32 H 8.002566 6.945594 6.871623 4.782277 3.124723 33 H 6.827741 3.467165 4.998618 4.269096 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193696 35 H 2.841844 2.273527 6.216349 3.353538 4.124201 36 H 2.455349 7.231716 10.616987 6.063102 6.863525 37 H 4.426096 8.698920 11.377712 6.591561 7.270070 38 H 6.772664 10.779973 12.705958 7.999355 8.769963 39 H 7.115428 9.742467 9.805996 5.820283 7.443153 40 H 4.917223 7.367468 8.011248 3.651199 5.606999 41 H 6.571763 4.508056 2.586576 2.254012 3.769989 42 H 8.859709 4.504208 2.586969 5.985059 6.122847 43 H 7.344874 2.553704 4.504946 5.759096 5.450230 44 H 4.189997 2.293867 6.125119 3.357583 2.075242 45 H 3.523545 3.817224 6.768095 2.732915 2.039727 46 H 4.200602 4.644571 5.473280 2.609304 5.166146 47 H 3.440340 4.394064 6.573443 3.932696 5.958969 48 H 4.593710 3.479818 4.883599 3.355279 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405333 0.000000 9 N 9.127645 11.195706 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877578 0.000000 11 C 2.201565 1.317425 5.651724 11.291439 2.085883 12 C 2.434165 3.601575 3.366748 10.030105 3.471991 13 C 3.305458 4.411159 2.973661 10.014694 4.294757 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736712 6.928922 3.180148 10.371369 6.778246 16 C 4.701734 6.426039 1.299698 8.886655 5.971580 17 C 6.024698 8.043375 2.302629 7.750565 7.337468 18 C 5.222959 7.351331 1.381473 6.858663 6.522151 19 C 8.198850 10.327656 6.489939 1.156987 9.035085 20 C 5.596434 7.832383 2.467079 5.385031 6.807964 21 C 6.496018 8.747352 3.729598 4.825977 7.662573 22 C 7.214253 9.458622 4.874459 3.504820 8.268887 23 C 7.142352 9.340841 5.087480 2.591568 8.101182 24 C 6.330260 8.485386 4.253430 3.507516 7.291736 25 C 5.505275 7.692181 2.874896 4.829069 6.604241 26 C 4.049405 4.385670 4.434310 11.357792 4.680796 27 C 4.428625 4.484352 5.199638 11.543100 4.807042 28 C 5.516951 5.070739 6.545651 12.860909 5.664448 29 C 6.207321 5.543463 7.212756 13.939286 6.343546 30 C 5.943763 5.459934 6.686795 13.796038 6.248118 31 C 4.931890 4.901224 5.360138 12.569319 5.465814 32 H 2.097562 2.150169 6.317990 9.564768 1.080791 33 H 3.230396 2.144058 6.154380 12.243365 3.145152 34 H 3.198015 4.967350 1.952884 8.165280 4.324426 35 H 5.089135 6.144594 3.317534 10.940725 6.149939 36 H 6.896244 8.937434 3.344529 7.700264 8.193633 37 H 6.861330 9.070675 4.065373 5.629681 8.054576 38 H 8.040344 10.265387 5.831509 3.484193 9.062555 39 H 6.593229 8.630354 4.893839 3.489311 7.432113 40 H 5.103867 7.182528 2.528731 5.642978 6.180267 41 H 4.215585 4.531994 4.952707 10.747938 4.598499 42 H 7.154842 6.270295 8.285656 14.942884 7.170455 43 H 6.736182 6.136520 7.440091 14.699241 7.017244 44 H 3.260697 3.963286 4.084136 10.962307 4.120352 45 H 2.510910 4.179300 2.755035 9.206320 3.738936 46 H 5.626183 6.940573 3.005877 9.654568 6.647230 47 H 6.630827 7.919949 3.470569 10.541489 7.735754 48 H 6.094846 6.952463 4.187734 11.337924 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975918 2.527141 1.506715 2.481796 17 C 7.231224 4.806178 4.827123 3.916586 4.667196 18 C 6.671941 4.391121 4.280198 3.673763 4.351441 19 C 10.336912 8.958743 8.936021 8.923496 9.275010 20 C 7.371757 5.364802 5.292375 4.938435 5.488190 21 C 8.350901 6.398422 6.529354 6.144770 6.774792 22 C 9.221237 7.474563 7.595020 7.342047 7.890839 23 C 9.219822 7.666267 7.631696 7.541351 7.940101 24 C 8.340993 6.828383 6.606691 6.600968 6.881490 25 C 7.374165 5.635041 5.354015 5.240924 5.571446 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715948 3.580502 2.535355 3.621630 3.665335 28 C 4.381833 4.716009 3.805715 4.764998 4.657185 29 C 4.702325 5.073127 4.347236 5.118541 5.097992 30 C 4.384545 4.384826 3.844026 4.417015 4.640888 31 C 3.694733 3.103788 2.557414 3.121951 3.619512 32 H 3.128973 4.458040 5.221411 6.626502 7.627088 33 H 1.080455 2.865655 3.583177 4.880842 5.917544 34 H 4.342248 2.648815 1.931197 2.502540 3.100596 35 H 4.928398 2.743332 2.164447 1.092082 2.154363 36 H 8.155211 5.767147 5.886468 4.952469 5.664051 37 H 8.594180 6.547892 6.815857 6.306810 7.048576 38 H 10.055246 8.333141 8.554503 8.271946 8.869210 39 H 8.588088 7.286033 6.949587 7.077635 7.224007 40 H 6.829321 5.151217 4.640693 4.617643 4.799010 41 H 3.990303 3.823665 2.730554 3.865592 3.818440 42 H 5.532898 6.119874 5.430001 6.168893 6.061751 43 H 5.036886 5.061327 4.689296 5.087905 5.351961 44 H 2.734081 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089483 2.177269 2.732130 4.177778 46 H 6.056038 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501374 3.717409 1.398650 22 C 5.973413 4.403358 3.772169 2.452423 2.418871 23 C 6.320657 5.197908 4.267122 1.434582 2.793468 24 C 5.540556 4.933103 3.762760 2.453493 2.418333 25 C 4.158852 3.753457 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767531 10.307000 6.776828 27 C 4.879857 7.248539 6.572461 10.556404 7.393288 28 C 6.129545 8.535114 7.920947 11.893995 8.770885 29 C 6.575778 8.987952 8.559430 12.933109 9.559751 30 C 5.868210 8.213340 7.964281 12.739841 9.098861 31 C 4.528698 6.855391 6.612103 11.493214 7.768669 32 H 6.751823 7.928883 7.026122 8.816108 7.098805 33 H 5.744774 7.656018 7.228758 11.259741 8.076927 34 H 2.467274 4.218271 3.204007 7.109717 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596975 2.931631 37 H 4.821439 2.743456 2.723895 4.582591 2.157505 38 H 6.860561 5.068655 4.645479 2.670944 3.401847 39 H 6.182573 5.870449 4.631783 2.672999 3.401124 40 H 3.779633 4.020332 2.684835 4.592614 2.146828 41 H 4.903425 7.154518 6.304344 9.804183 6.939063 42 H 7.639336 10.053447 9.635280 13.952137 10.629983 43 H 6.507178 8.765580 8.657458 13.625009 9.866909 44 H 3.397375 5.168225 5.019728 9.875364 6.133300 45 H 2.561048 3.946377 3.543874 8.121163 4.481841 46 H 2.769888 4.798006 4.201682 8.595248 5.103350 47 H 2.685933 4.466494 4.389511 9.436533 5.581857 48 H 3.436699 5.699865 5.407987 10.257085 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040435 9.082083 9.041514 7.941102 6.731929 27 C 8.716761 9.626852 9.388705 8.175456 7.089957 28 C 10.096929 11.008837 10.748987 9.515175 8.452087 29 C 10.847937 11.858874 11.725693 10.547482 9.403885 30 C 10.320632 11.430075 11.458567 10.375112 9.144419 31 C 8.965914 10.097681 10.184760 9.151958 7.891106 32 H 7.860055 8.297108 8.026017 7.273476 6.779150 33 H 9.084930 10.039331 10.093011 9.195350 8.148826 34 H 5.125480 6.013230 5.855766 4.742184 3.559129 35 H 6.797681 8.066530 8.396160 7.543706 6.170774 36 H 2.929165 4.245972 5.260098 5.269068 4.273405 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281434 9.077260 8.707459 7.441555 6.456956 42 H 11.924972 12.925340 12.764093 11.565622 10.443223 43 H 11.041006 12.202590 12.315041 11.278559 10.015404 44 H 7.088252 8.241811 8.554305 7.783745 6.553594 45 H 5.413134 6.510361 6.809723 6.096591 4.911545 46 H 6.457078 7.444774 7.323642 6.168416 4.938037 47 H 6.777612 7.933583 8.086894 7.122833 5.810626 48 H 7.837588 8.941636 8.944118 7.835840 6.553236 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481403 7.248876 7.254948 33 H 3.143351 3.631261 4.037488 4.053791 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034478 4.986282 5.041551 4.089579 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336626 9.153012 10.518424 11.155108 10.503782 38 H 10.057331 10.647568 12.031146 12.851031 12.375829 39 H 8.167635 8.218695 9.506752 10.632032 10.600657 40 H 5.917647 6.159619 7.500072 8.501837 8.334723 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973031 4.903434 4.957172 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319377 3.650649 4.732870 5.439526 5.223039 47 H 4.010416 4.727007 5.639302 5.963913 5.412878 48 H 2.673590 3.195730 3.931865 4.243831 3.859680 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953909 4.925420 0.000000 35 H 2.823177 7.125536 4.807304 3.501508 0.000000 36 H 7.853481 8.734421 8.586568 5.257768 5.208230 37 H 9.127806 8.318638 9.264317 5.652876 6.806452 38 H 11.028331 9.047099 10.877838 7.035095 8.933790 39 H 9.452497 7.325537 9.465684 5.025023 8.083112 40 H 7.139394 6.424989 7.563211 2.775676 5.630869 41 H 3.363095 5.297703 4.176878 3.177367 4.518858 42 H 3.383894 8.033404 4.818171 6.932242 6.048316 43 H 2.131928 8.044210 4.130802 6.555810 4.557421 44 H 2.788378 5.156168 2.700323 3.637927 2.575058 45 H 4.093895 4.587229 3.794582 2.552580 3.023268 46 H 4.244825 7.389573 6.232609 2.674050 3.059627 47 H 4.434446 8.579525 6.846443 3.908768 2.518376 48 H 3.076388 7.890698 5.746285 3.772767 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317600 0.000000 38 H 4.709910 2.457952 0.000000 39 H 6.280780 4.949933 4.294679 0.000000 40 H 4.741732 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829065 10.120209 7.382099 5.480921 42 H 11.088648 12.237491 13.922593 11.609504 9.521062 43 H 9.711301 11.139973 13.116303 11.557289 9.248428 44 H 6.063981 7.097037 9.046764 8.298597 6.114210 45 H 4.854861 5.511847 7.326651 6.668325 4.602407 46 H 5.806279 6.889212 8.469996 6.394342 4.056827 47 H 5.354098 6.961481 8.863554 7.541152 5.151294 48 H 6.693234 8.111953 9.929909 8.103369 5.716800 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462839 5.955852 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491638 6.394386 6.056858 4.763875 4.403369 47 H 4.895420 6.878318 5.991856 4.922463 4.823800 48 H 3.557336 5.139910 4.555429 4.423389 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936970606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000020 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2444 2176. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 -0.000000451 -0.000000424 2 9 0.000000065 0.000000124 -0.000000040 3 9 0.000000643 0.000000824 0.000000327 4 8 0.000000240 0.000000151 0.000000046 5 7 -0.000000250 0.000000235 0.000000414 6 7 -0.000000225 0.000000107 0.000000574 7 7 -0.000000234 0.000000306 0.000000768 8 7 -0.000000063 -0.000000097 -0.000000393 9 7 -0.000000455 -0.000000444 -0.000000127 10 6 -0.000000305 0.000000243 0.000000694 11 6 -0.000000281 0.000000153 0.000000556 12 6 -0.000000075 0.000000014 0.000000141 13 6 -0.000000045 0.000000084 0.000000105 14 6 0.000000156 0.000000028 -0.000000247 15 6 0.000000292 0.000000065 -0.000000374 16 6 0.000000113 -0.000000291 -0.000000269 17 6 -0.000000250 -0.000000489 -0.000000497 18 6 -0.000000181 -0.000000434 -0.000000236 19 6 -0.000000244 -0.000000498 -0.000000013 20 6 -0.000000192 -0.000000401 -0.000000246 21 6 -0.000000407 -0.000000624 -0.000000279 22 6 -0.000000644 -0.000000525 -0.000000260 23 6 -0.000000247 -0.000000478 -0.000000141 24 6 -0.000000125 -0.000000204 -0.000000270 25 6 -0.000000048 -0.000000174 -0.000000238 26 6 0.000000269 0.000000295 0.000000104 27 6 0.000000378 0.000000475 0.000000217 28 6 0.000000406 0.000000699 0.000000294 29 6 0.000000479 0.000000620 0.000000222 30 6 0.000000353 0.000000436 0.000000171 31 6 0.000000285 0.000000302 -0.000000014 32 1 -0.000000388 0.000000258 0.000000852 33 1 -0.000000113 0.000000314 0.000000565 34 1 0.000000087 0.000000097 0.000000003 35 1 0.000000124 -0.000000089 -0.000000221 36 1 -0.000000288 -0.000000691 -0.000000590 37 1 -0.000000434 -0.000000788 -0.000000364 38 1 -0.000000575 -0.000000781 -0.000000255 39 1 -0.000000004 -0.000000098 -0.000000087 40 1 0.000000069 -0.000000079 -0.000000134 41 1 0.000000374 0.000000518 0.000000241 42 1 0.000000577 0.000000770 0.000000299 43 1 0.000000344 0.000000420 0.000000123 44 1 -0.000000139 -0.000000056 0.000000158 45 1 -0.000000274 -0.000000150 0.000000107 46 1 0.000000442 0.000000139 -0.000000336 47 1 0.000000443 -0.000000016 -0.000000566 48 1 0.000000482 0.000000179 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 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 0.000000248 RMS 0.000000058 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= -4.55D-13 DEPred=-6.48D-12 R= 7.01D-02 Trust test= 7.01D-02 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00183 0.00260 0.00327 0.00365 0.00787 Eigenvalues --- 0.00976 0.01032 0.01346 0.01551 0.01659 Eigenvalues --- 0.01824 0.01918 0.02019 0.02122 0.02130 Eigenvalues --- 0.02176 0.02190 0.02216 0.02222 0.02226 Eigenvalues --- 0.02236 0.02238 0.02249 0.02263 0.02268 Eigenvalues --- 0.02287 0.02295 0.02307 0.02328 0.02333 Eigenvalues --- 0.02511 0.02534 0.02577 0.03306 0.04361 Eigenvalues --- 0.04716 0.05071 0.05122 0.05463 0.05568 Eigenvalues --- 0.05638 0.05966 0.06618 0.06875 0.06959 Eigenvalues --- 0.07238 0.08314 0.09030 0.09553 0.12702 Eigenvalues --- 0.15446 0.15602 0.15856 0.15972 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16026 0.16038 0.16555 0.17460 0.17558 Eigenvalues --- 0.19224 0.19341 0.21002 0.22034 0.22281 Eigenvalues --- 0.22863 0.23019 0.23286 0.23553 0.23813 Eigenvalues --- 0.24101 0.24638 0.24908 0.24987 0.25033 Eigenvalues --- 0.25116 0.25410 0.25846 0.25983 0.26799 Eigenvalues --- 0.27926 0.29236 0.29551 0.30487 0.31114 Eigenvalues --- 0.32890 0.34080 0.34312 0.34598 0.34715 Eigenvalues --- 0.34730 0.34953 0.35057 0.35260 0.35472 Eigenvalues --- 0.35533 0.35568 0.35590 0.35610 0.35655 Eigenvalues --- 0.35820 0.35977 0.36095 0.36335 0.37710 Eigenvalues --- 0.39602 0.39696 0.40459 0.42389 0.42786 Eigenvalues --- 0.43427 0.44201 0.46093 0.46281 0.46637 Eigenvalues --- 0.47108 0.47285 0.47455 0.47956 0.48289 Eigenvalues --- 0.48504 0.49098 0.50430 0.52015 0.52325 Eigenvalues --- 0.53084 0.53968 0.55578 0.59462 0.59992 Eigenvalues --- 0.66107 0.70077 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.08228803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.039213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928264 6.666796 2 9 0 -2.010746 10.807669 2.820755 3 9 0 2.349030 9.406375 -0.071942 4 8 0 1.087318 8.425779 4.448301 5 7 0 1.127516 11.186784 5.096724 6 7 0 2.119151 10.907692 5.972504 7 7 0 2.735307 12.582023 4.589415 8 7 0 -0.487345 7.382542 6.488935 9 7 0 3.761458 4.252700 11.999753 10 6 0 3.055860 11.767530 5.628263 11 6 0 1.517454 12.184109 4.282649 12 6 0 -0.104812 10.428548 5.106726 13 6 0 -0.056363 9.192570 4.169299 14 6 0 -1.346827 8.332245 4.367480 15 6 0 -1.354404 7.107831 3.441625 16 6 0 -1.471167 7.876918 5.798357 17 6 0 -2.190557 7.235650 8.031528 18 6 0 -0.870975 7.018647 7.765209 19 6 0 2.981964 4.723779 11.286246 20 6 0 0.123615 6.437368 8.684352 21 6 0 -0.112449 6.380391 10.061759 22 6 0 0.818410 5.817861 10.916931 23 6 0 2.013409 5.306400 10.402798 24 6 0 2.264284 5.366619 9.029850 25 6 0 1.324651 5.928328 8.182142 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168867 9.310357 1.952779 28 6 0 1.266868 9.753466 0.645392 29 6 0 0.295532 10.538320 0.050612 30 6 0 -0.817123 10.888804 0.804694 31 6 0 -0.912045 10.444205 2.109789 32 1 0 4.002380 11.814586 6.147874 33 1 0 0.888604 12.583488 3.500072 34 1 0 0.945326 8.005933 5.317357 35 1 0 -2.208098 8.961249 4.132515 36 1 0 -2.740498 7.011559 8.932610 37 1 0 -1.024801 6.794697 10.475522 38 1 0 0.629663 5.779525 11.983401 39 1 0 3.192122 4.971326 8.633044 40 1 0 1.514378 5.970727 7.116904 41 1 0 1.950864 8.701027 2.384544 42 1 0 0.412451 10.864236 -0.975665 43 1 0 -1.611962 11.500796 0.395482 44 1 0 -0.927152 11.085592 4.823356 45 1 0 -0.254343 10.104954 6.136241 46 1 0 -0.464689 6.500669 3.615418 47 1 0 -2.238526 6.494264 3.627260 48 1 0 -1.365794 7.414815 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900067 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654317 4.233239 4.794381 0.000000 5 N 5.468512 3.895183 5.601524 2.836410 0.000000 6 N 5.941221 5.196111 6.232346 3.089946 1.352118 7 N 7.652969 5.366704 5.653513 4.473270 2.188389 8 N 2.551934 5.244788 7.428731 2.780664 4.360996 9 N 9.344257 12.670436 13.201559 9.032720 10.132669 10 C 7.223325 5.871450 6.210233 4.053982 2.082861 11 C 6.630879 4.059546 5.231614 3.786489 1.345149 12 C 4.113011 3.000330 5.821064 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847410 15 C 3.701024 3.808552 5.598561 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944444 4.266223 17 C 1.719250 6.320111 9.538665 5.000038 5.935835 18 C 2.540900 6.332724 8.802876 4.100831 5.337429 19 C 8.190254 11.558780 12.301860 8.003248 9.138906 20 C 3.985957 7.618189 9.510004 4.777723 6.036212 21 C 4.702077 8.696922 10.858515 6.093764 7.020719 22 C 6.074454 9.922216 11.660856 6.979736 7.924374 23 C 6.760551 10.195350 11.253561 6.785588 7.969827 24 C 6.291624 9.296976 9.958385 5.633320 7.115901 25 C 4.977298 7.979807 9.015324 4.498350 6.100002 26 C 5.268106 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827862 3.614576 2.348014 4.942613 5.155187 30 C 6.912358 2.344316 3.604249 4.792626 4.721434 31 C 5.598883 1.358205 4.058528 3.679693 3.692291 32 H 8.002572 6.945595 6.871620 4.782275 3.124723 33 H 6.827747 3.467165 4.998617 4.269095 2.134750 34 H 4.145755 4.777144 5.742488 0.975546 3.193695 35 H 2.841844 2.273528 6.216351 3.353538 4.124201 36 H 2.455348 7.231719 10.616987 6.063104 6.863531 37 H 4.426095 8.698936 11.377723 6.591575 7.270100 38 H 6.772664 10.779985 12.705966 7.999365 8.769985 39 H 7.115430 9.742455 9.805981 5.820268 7.443123 40 H 4.917226 7.367455 8.011232 3.651178 5.606963 41 H 6.571763 4.508056 2.586576 2.254011 3.769988 42 H 8.859710 4.504208 2.586969 5.985059 6.122848 43 H 7.344877 2.553704 4.504946 5.759096 5.450231 44 H 4.190004 2.293868 6.125119 3.357583 2.075242 45 H 3.523551 3.817225 6.768095 2.732915 2.039728 46 H 4.200599 4.644570 5.473278 2.609304 5.166146 47 H 3.440334 4.394064 6.573444 3.932696 5.958969 48 H 4.593707 3.479816 4.883601 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127640 11.195701 7.630029 0.000000 10 C 1.317288 1.358439 5.702910 9.877572 0.000000 11 C 2.201565 1.317425 5.651722 11.291435 2.085883 12 C 2.434166 3.601575 3.366748 10.030103 3.471991 13 C 3.305458 4.411158 2.973661 10.014693 4.294756 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928920 3.180150 10.371372 6.778245 16 C 4.701734 6.426039 1.299698 8.886655 5.971581 17 C 6.024703 8.043381 2.302629 7.750566 7.337473 18 C 5.222961 7.351333 1.381473 6.858663 6.522153 19 C 8.198846 10.327651 6.489939 1.156987 9.035080 20 C 5.596435 7.832384 2.467079 5.385031 6.807964 21 C 6.496037 8.747371 3.729600 4.825977 7.662593 22 C 7.214268 9.458638 4.874461 3.504820 8.268903 23 C 7.142349 9.340837 5.087480 2.591568 8.101178 24 C 6.330238 8.485362 4.253428 3.507516 7.291711 25 C 5.505251 7.692158 2.874894 4.829069 6.604216 26 C 4.049404 4.385668 4.434309 11.357791 4.680795 27 C 4.428624 4.484349 5.199637 11.543098 4.807039 28 C 5.516951 5.070736 6.545650 12.860906 5.664446 29 C 6.207321 5.543461 7.212756 13.939284 6.343545 30 C 5.943763 5.459933 6.686795 13.796036 6.248118 31 C 4.931890 4.901224 5.360138 12.569318 5.465814 32 H 2.097562 2.150169 6.317988 9.564761 1.080791 33 H 3.230396 2.144058 6.154379 12.243361 3.145152 34 H 3.198013 4.967347 1.952884 8.165279 4.324423 35 H 5.089134 6.144593 3.317533 10.940725 6.149938 36 H 6.896250 8.937441 3.344529 7.700266 8.193641 37 H 6.861364 9.070711 4.065377 5.629680 8.054612 38 H 8.040370 10.265415 5.831511 3.484193 9.062584 39 H 6.593192 8.630314 4.893837 3.489311 7.432071 40 H 5.103824 7.182485 2.528726 5.642978 6.180222 41 H 4.215584 4.531990 4.952706 10.747935 4.598496 42 H 7.154842 6.270293 8.285656 14.942882 7.170454 43 H 6.736182 6.136520 7.440091 14.699240 7.017243 44 H 3.260698 3.963287 4.084136 10.962306 4.120352 45 H 2.510911 4.179301 2.755034 9.206319 3.738937 46 H 5.626183 6.940570 3.005880 9.654572 6.647228 47 H 6.630827 7.919948 3.470570 10.541492 7.735753 48 H 6.094847 6.952462 4.187736 11.337927 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231230 4.806183 4.827124 3.916586 4.667193 18 C 6.671943 4.391124 4.280199 3.673764 4.351441 19 C 10.336909 8.958741 8.936020 8.923496 9.275013 20 C 7.371758 5.364803 5.292375 4.938435 5.488192 21 C 8.350918 6.398436 6.529362 6.144773 6.774790 22 C 9.221251 7.474574 7.595026 7.342049 7.890839 23 C 9.219820 7.666266 7.631696 7.541352 7.940104 24 C 8.340973 6.828371 6.606683 6.600966 6.881495 25 C 7.374145 5.635027 5.354006 5.240922 5.571451 26 C 3.312534 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580502 2.535355 3.621630 3.665335 28 C 4.381832 4.716009 3.805715 4.764998 4.657185 29 C 4.702324 5.073127 4.347236 5.118541 5.097992 30 C 4.384545 4.384826 3.844026 4.417015 4.640887 31 C 3.694733 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221410 6.626501 7.627087 33 H 1.080455 2.865655 3.583176 4.880841 5.917543 34 H 4.342246 2.648815 1.931197 2.502540 3.100599 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155217 5.767152 5.886470 4.952469 5.664048 37 H 8.594212 6.547917 6.815872 6.306816 7.048573 38 H 10.055270 8.333158 8.554513 8.271949 8.869208 39 H 8.588055 7.286012 6.949573 7.077632 7.224014 40 H 6.829284 5.151190 4.640675 4.617639 4.799019 41 H 3.990301 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119875 5.430001 6.168893 6.061750 43 H 5.036886 5.061328 4.689296 5.087905 5.351959 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089483 2.177269 2.732129 4.177778 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453493 2.418334 25 C 4.158851 3.753460 2.486645 3.719285 1.397793 26 C 3.869796 6.254683 5.767532 10.306999 6.776828 27 C 4.879857 7.248540 6.572461 10.556402 7.393288 28 C 6.129544 8.535115 7.920947 11.893993 8.770884 29 C 6.575779 8.987953 8.559431 12.933108 9.559751 30 C 5.868211 8.213341 7.964282 12.739840 9.098862 31 C 4.528699 6.855393 6.612104 11.493213 7.768669 32 H 6.751824 7.928889 7.026123 8.816103 7.098804 33 H 5.744775 7.656024 7.228760 11.259738 8.076928 34 H 2.467275 4.218272 3.204008 7.109716 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743452 2.723896 4.582591 2.157505 38 H 6.860562 5.068653 4.645479 2.670945 3.401847 39 H 6.182571 5.870452 4.631784 2.672999 3.401125 40 H 3.779631 4.020336 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939062 42 H 7.639337 10.053448 9.635280 13.952135 10.629982 43 H 6.507179 8.765583 8.657460 13.625009 9.866910 44 H 3.397377 5.168231 5.019731 9.875363 6.133301 45 H 2.561049 3.946383 3.543877 8.121162 4.481842 46 H 2.769888 4.798004 4.201683 8.595252 5.103352 47 H 2.685932 4.466489 4.389509 9.436535 5.581857 48 H 3.436699 5.699863 5.407988 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040442 9.082089 9.041513 7.941094 6.731920 27 C 8.716767 9.626857 9.388703 8.175448 7.089948 28 C 10.096936 11.008842 10.748985 9.515167 8.452078 29 C 10.847944 11.858880 11.725692 10.547474 9.403877 30 C 10.320639 11.430082 11.458566 10.375104 9.144411 31 C 8.965922 10.097687 10.184760 9.151951 7.891099 32 H 7.860076 8.297126 8.026012 7.273448 6.779124 33 H 9.084947 10.039345 10.093009 9.195332 8.148808 34 H 5.125487 6.013235 5.855766 4.742176 3.559119 35 H 6.797684 8.066532 8.396160 7.543703 6.170771 36 H 2.929162 4.245971 5.260100 5.269073 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281439 9.077264 8.707457 7.441546 6.456946 42 H 11.924978 12.925345 12.764092 11.565613 10.443215 43 H 11.041014 12.202596 12.315041 11.278552 10.015397 44 H 7.088266 8.241822 8.554305 7.783733 6.553582 45 H 5.413149 6.510373 6.809723 6.096578 4.911531 46 H 6.457078 7.444774 7.323646 6.168423 4.938045 47 H 6.777605 7.933579 8.086896 7.122841 5.810634 48 H 7.837588 8.941637 8.944121 7.835845 6.553241 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647901 6.481400 7.248874 7.254947 33 H 3.143350 3.631260 4.037487 4.053791 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034479 4.986284 5.041553 4.089581 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336640 9.153025 10.518436 11.155122 10.503797 38 H 10.057341 10.647577 12.031155 12.851040 12.375840 39 H 8.167621 8.218680 9.506737 10.632018 10.600644 40 H 5.917630 6.159602 7.500056 8.501822 8.334708 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973031 4.903434 4.957172 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319375 3.650647 4.732867 5.439523 5.223036 47 H 4.010416 4.727007 5.639302 5.963913 5.412878 48 H 2.673591 3.195732 3.931866 4.243830 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953906 4.925419 0.000000 35 H 2.823178 7.125535 4.807303 3.501508 0.000000 36 H 7.853483 8.734429 8.586574 5.257769 5.208230 37 H 9.127821 8.318676 9.264347 5.652889 6.806458 38 H 11.028342 9.047131 10.877860 7.035103 8.933794 39 H 9.452484 7.325490 9.465654 5.025009 8.083108 40 H 7.139379 6.424941 7.563179 2.775654 5.630864 41 H 3.363095 5.297699 4.176877 3.177366 4.518859 42 H 3.383894 8.033403 4.818170 6.932242 6.048317 43 H 2.131928 8.044210 4.130803 6.555810 4.557422 44 H 2.788378 5.156168 2.700323 3.637926 2.575057 45 H 4.093896 4.587230 3.794582 2.552580 3.023266 46 H 4.244823 7.389571 6.232607 2.674053 3.059627 47 H 4.434446 8.579524 6.846442 3.908770 2.518377 48 H 3.076387 7.890698 5.746285 3.772771 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317590 0.000000 38 H 4.709906 2.457951 0.000000 39 H 6.280786 4.949933 4.294679 0.000000 40 H 4.741739 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829077 10.120218 7.382083 5.480902 42 H 11.088649 12.237504 13.922603 11.609490 9.521047 43 H 9.711303 11.139988 13.116314 11.557276 9.248415 44 H 6.063987 7.097062 9.046782 8.298577 6.114186 45 H 4.854867 5.511874 7.326669 6.668304 4.602380 46 H 5.806277 6.889209 8.469994 6.394352 4.056840 47 H 5.354092 6.961470 8.863546 7.541164 5.151310 48 H 6.693231 8.111952 9.929908 8.103375 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462839 5.955853 4.499715 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491637 6.394383 6.056855 4.763875 4.403369 47 H 4.895420 6.878318 5.991856 4.922463 4.823800 48 H 3.557339 5.139909 4.555427 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937154428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000011 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3075 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3151 1678. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000100 -0.000000438 -0.000000512 2 9 0.000000130 0.000000087 -0.000000037 3 9 0.000000590 0.000000850 0.000000362 4 8 0.000000143 0.000000183 0.000000052 5 7 -0.000000227 0.000000110 0.000000405 6 7 -0.000000230 0.000000105 0.000000560 7 7 -0.000000321 0.000000301 0.000000795 8 7 0.000000000 -0.000000237 -0.000000124 9 7 -0.000000430 -0.000000449 -0.000000104 10 6 -0.000000323 0.000000237 0.000000692 11 6 -0.000000142 0.000000309 0.000000534 12 6 -0.000000152 -0.000000025 0.000000175 13 6 0.000000090 0.000000125 0.000000042 14 6 0.000000156 -0.000000031 -0.000000237 15 6 0.000000372 0.000000070 -0.000000387 16 6 -0.000000065 -0.000000172 -0.000000365 17 6 -0.000000069 -0.000000541 -0.000000494 18 6 -0.000000132 -0.000000432 -0.000000224 19 6 -0.000000227 -0.000000527 0.000000018 20 6 -0.000000212 -0.000000378 -0.000000386 21 6 -0.000000389 -0.000000568 -0.000000402 22 6 -0.000000502 -0.000000568 -0.000000201 23 6 -0.000000333 -0.000000414 -0.000000258 24 6 -0.000000170 -0.000000219 -0.000000264 25 6 -0.000000151 -0.000000205 -0.000000124 26 6 0.000000267 0.000000285 0.000000096 27 6 0.000000356 0.000000494 0.000000211 28 6 0.000000522 0.000000636 0.000000257 29 6 0.000000481 0.000000640 0.000000219 30 6 0.000000337 0.000000452 0.000000131 31 6 0.000000182 0.000000302 0.000000117 32 1 -0.000000398 0.000000258 0.000000850 33 1 -0.000000136 0.000000278 0.000000555 34 1 0.000000066 0.000000079 0.000000030 35 1 0.000000126 -0.000000072 -0.000000259 36 1 -0.000000299 -0.000000700 -0.000000556 37 1 -0.000000462 -0.000000716 -0.000000353 38 1 -0.000000546 -0.000000745 -0.000000254 39 1 -0.000000053 -0.000000129 -0.000000061 40 1 0.000000037 -0.000000105 -0.000000140 41 1 0.000000366 0.000000521 0.000000223 42 1 0.000000580 0.000000774 0.000000280 43 1 0.000000346 0.000000421 0.000000112 44 1 -0.000000151 -0.000000035 0.000000132 45 1 -0.000000244 -0.000000139 0.000000123 46 1 0.000000420 0.000000144 -0.000000339 47 1 0.000000416 -0.000000020 -0.000000556 48 1 0.000000482 0.000000205 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 RMS 0.000000357 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 0.000000025 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= 9.09D-13 DEPred=-2.04D-11 R=-4.46D-02 Trust test=-4.46D-02 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00285 0.00340 0.00401 0.00787 Eigenvalues --- 0.00983 0.01033 0.01356 0.01504 0.01650 Eigenvalues --- 0.01823 0.01918 0.02019 0.02121 0.02129 Eigenvalues --- 0.02176 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02236 0.02237 0.02248 0.02264 0.02269 Eigenvalues --- 0.02288 0.02294 0.02307 0.02320 0.02333 Eigenvalues --- 0.02509 0.02526 0.02575 0.03308 0.04322 Eigenvalues --- 0.04709 0.04998 0.05118 0.05449 0.05550 Eigenvalues --- 0.05635 0.05969 0.06598 0.06836 0.06955 Eigenvalues --- 0.07222 0.08313 0.09009 0.09523 0.12669 Eigenvalues --- 0.15399 0.15540 0.15850 0.15949 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16025 0.16037 0.16548 0.17326 0.17573 Eigenvalues --- 0.19155 0.19295 0.21004 0.22030 0.22192 Eigenvalues --- 0.22703 0.23031 0.23217 0.23543 0.23770 Eigenvalues --- 0.24066 0.24639 0.24887 0.24987 0.25033 Eigenvalues --- 0.25119 0.25382 0.25744 0.25851 0.26630 Eigenvalues --- 0.27726 0.29165 0.29553 0.30441 0.31116 Eigenvalues --- 0.32875 0.33943 0.34224 0.34592 0.34671 Eigenvalues --- 0.34726 0.34947 0.35029 0.35245 0.35468 Eigenvalues --- 0.35533 0.35567 0.35588 0.35590 0.35651 Eigenvalues --- 0.35813 0.35955 0.36090 0.36299 0.37576 Eigenvalues --- 0.39547 0.39651 0.40320 0.42373 0.42793 Eigenvalues --- 0.43417 0.44081 0.45927 0.46097 0.46638 Eigenvalues --- 0.47088 0.47267 0.47435 0.47894 0.48239 Eigenvalues --- 0.48467 0.48969 0.50248 0.52008 0.52300 Eigenvalues --- 0.53082 0.53963 0.55535 0.59485 0.60009 Eigenvalues --- 0.65842 0.70114 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.20789820D-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= 2.22429105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 -0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23100 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87996 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00000 0.00000 -2.97661 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 -0.00000 -0.00000 -3.11145 D13 0.03728 -0.00000 0.00000 -0.00000 -0.00000 0.03727 D14 -1.57842 -0.00000 0.00000 -0.00000 -0.00000 -1.57842 D15 2.56202 -0.00000 0.00000 -0.00000 -0.00000 2.56202 D16 0.52064 -0.00000 0.00000 -0.00000 -0.00000 0.52063 D17 1.52652 -0.00000 0.00000 0.00000 0.00000 1.52652 D18 -0.61622 0.00000 0.00000 0.00000 0.00000 -0.61622 D19 -2.65761 0.00000 0.00000 0.00000 0.00000 -2.65761 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 -0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D27 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01218 D29 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 0.00000 0.00000 -0.00000 -0.00000 0.90252 D31 3.02020 0.00000 0.00000 -0.00000 -0.00000 3.02020 D32 -1.14488 0.00000 0.00000 -0.00000 -0.00000 -1.14488 D33 3.03232 -0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13319 0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 -0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 -0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95744 -0.00000 0.00000 -0.00000 -0.00000 0.95744 D38 3.07554 -0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08537 0.00000 0.00000 0.00000 0.00000 1.08537 D41 -3.13281 -0.00000 0.00000 0.00000 0.00000 -3.13281 D42 3.12510 -0.00000 0.00000 0.00000 0.00000 3.12510 D43 -1.02828 -0.00000 0.00000 0.00000 0.00000 -1.02828 D44 1.03672 -0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01571 0.00000 0.00000 0.00000 0.00000 1.01571 D46 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D47 -1.07267 -0.00000 0.00000 0.00000 0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06311 D51 -1.06035 0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14490 0.00000 0.00000 0.00000 0.00000 -1.14490 D58 0.95046 0.00000 0.00000 0.00000 0.00000 0.95046 D59 3.04298 0.00000 0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38019 -0.00000 0.00000 -0.00001 -0.00001 2.38019 D64 -0.79139 -0.00000 0.00000 -0.00000 -0.00000 -0.79139 D65 -1.75137 -0.00000 0.00000 -0.00001 -0.00001 -1.75138 D66 1.36024 -0.00000 0.00000 -0.00000 -0.00000 1.36023 D67 0.31940 -0.00000 0.00000 -0.00000 -0.00000 0.31939 D68 -2.85218 -0.00000 0.00000 -0.00000 -0.00000 -2.85218 D69 -0.01223 0.00000 0.00000 0.00000 0.00000 -0.01223 D70 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D71 3.10549 -0.00000 0.00000 -0.00000 -0.00000 3.10549 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 -0.29808 -0.00000 0.00000 -0.00001 -0.00001 -0.29809 D75 -0.31042 -0.00000 0.00000 -0.00001 -0.00001 -0.31043 D76 2.82815 -0.00000 0.00000 -0.00001 -0.00001 2.82814 D77 3.12713 -0.00000 0.00000 -0.00000 -0.00000 3.12713 D78 -0.03325 -0.00000 0.00000 -0.00000 -0.00000 -0.03325 D79 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D80 3.11134 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D82 0.00461 -0.00000 0.00000 0.00000 0.00000 0.00461 D83 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D84 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D87 -3.11650 -0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13074 0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D95 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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=-1.327590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928270 6.666798 2 9 0 -2.010748 10.807664 2.820752 3 9 0 2.349034 9.406379 -0.071940 4 8 0 1.087320 8.425782 4.448303 5 7 0 1.127512 11.186788 5.096724 6 7 0 2.119146 10.907699 5.972507 7 7 0 2.735301 12.582030 4.589418 8 7 0 -0.487343 7.382541 6.488935 9 7 0 3.761455 4.252688 11.999750 10 6 0 3.055854 11.767539 5.628266 11 6 0 1.517450 12.184113 4.282648 12 6 0 -0.104815 10.428550 5.106725 13 6 0 -0.056362 9.192571 4.169299 14 6 0 -1.346825 8.332244 4.367480 15 6 0 -1.354399 7.107829 3.441626 16 6 0 -1.471166 7.876918 5.798357 17 6 0 -2.190554 7.235656 8.031530 18 6 0 -0.870974 7.018649 7.765210 19 6 0 2.981962 4.723769 11.286243 20 6 0 0.123616 6.437368 8.684352 21 6 0 -0.112442 6.380402 10.061760 22 6 0 0.818416 5.817869 10.916932 23 6 0 2.013408 5.306394 10.402797 24 6 0 2.264277 5.366602 9.029847 25 6 0 1.324645 5.928314 8.182140 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168870 9.310359 1.952780 28 6 0 1.266871 9.753468 0.645393 29 6 0 0.295534 10.538319 0.050611 30 6 0 -0.817124 10.888800 0.804692 31 6 0 -0.912046 10.444202 2.109787 32 1 0 4.002373 11.814598 6.147879 33 1 0 0.888601 12.583490 3.500070 34 1 0 0.945327 8.005936 5.317359 35 1 0 -2.208097 8.961246 4.132513 36 1 0 -2.740495 7.011566 8.932613 37 1 0 -1.024788 6.794720 10.475524 38 1 0 0.629674 5.779542 11.983403 39 1 0 3.192109 4.971297 8.633039 40 1 0 1.514367 5.970704 7.116900 41 1 0 1.950868 8.701032 2.384547 42 1 0 0.412453 10.864234 -0.975666 43 1 0 -1.611964 11.500790 0.395479 44 1 0 -0.927155 11.085592 4.823353 45 1 0 -0.254347 10.104957 6.136240 46 1 0 -0.464684 6.500668 3.615421 47 1 0 -2.238521 6.494261 3.627261 48 1 0 -1.365788 7.414812 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468507 3.895184 5.601523 2.836410 0.000000 6 N 5.941215 5.196112 6.232347 3.089947 1.352118 7 N 7.652963 5.366706 5.653513 4.473271 2.188389 8 N 2.551934 5.244788 7.428731 2.780665 4.360999 9 N 9.344256 12.670440 13.201559 9.032722 10.132678 10 C 7.223319 5.871452 6.210235 4.053983 2.082861 11 C 6.630874 4.059548 5.231613 3.786489 1.345149 12 C 4.113006 3.000330 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701028 3.808551 5.598562 2.951675 5.053428 16 C 1.736377 4.212666 7.168930 2.944443 4.266223 17 C 1.719250 6.320109 9.538665 5.000037 5.935832 18 C 2.540900 6.332724 8.802876 4.100831 5.337429 19 C 8.190254 11.558783 12.301860 8.003249 9.138914 20 C 3.985956 7.618189 9.510004 4.777722 6.036214 21 C 4.702078 8.696919 10.858512 6.093760 7.020713 22 C 6.074455 9.922215 11.660853 6.979733 7.924371 23 C 6.760551 10.195352 11.253560 6.785589 7.969834 24 C 6.291623 9.296981 9.958389 5.633326 7.115916 25 C 4.977297 7.979811 9.015328 4.498356 6.100017 26 C 5.268105 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587668 4.072628 1.343918 4.032010 4.678480 29 C 7.827861 3.614576 2.348014 4.942614 5.155187 30 C 6.912356 2.344316 3.604249 4.792626 4.721434 31 C 5.598881 1.358205 4.058528 3.679693 3.692292 32 H 8.002565 6.945597 6.871622 4.782276 3.124723 33 H 6.827743 3.467167 4.998615 4.269095 2.134750 34 H 4.145753 4.777144 5.742488 0.975546 3.193696 35 H 2.841844 2.273527 6.216351 3.353538 4.124201 36 H 2.455348 7.231717 10.616987 6.063102 6.863527 37 H 4.426096 8.698930 11.377717 6.591567 7.270086 38 H 6.772664 10.779982 12.705961 7.999360 8.769977 39 H 7.115428 9.742463 9.805987 5.820277 7.443146 40 H 4.917224 7.367462 8.011239 3.651190 5.606987 41 H 6.571763 4.508056 2.586576 2.254011 3.769987 42 H 8.859710 4.504208 2.586969 5.985059 6.122848 43 H 7.344875 2.553704 4.504946 5.759096 5.450232 44 H 4.190000 2.293867 6.125117 3.357583 2.075242 45 H 3.523544 3.817225 6.768095 2.732916 2.039728 46 H 4.200602 4.644569 5.473280 2.609305 5.166146 47 H 3.440339 4.394063 6.573445 3.932696 5.958969 48 H 4.593710 3.479815 4.883602 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405333 0.000000 9 N 9.127651 11.195712 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877584 0.000000 11 C 2.201565 1.317425 5.651724 11.291444 2.085883 12 C 2.434166 3.601575 3.366750 10.030110 3.471991 13 C 3.305458 4.411158 2.973662 10.014695 4.294757 14 C 4.606738 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180148 10.371368 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024698 8.043377 2.302629 7.750566 7.337468 18 C 5.222960 7.351333 1.381473 6.858663 6.522152 19 C 8.198856 10.327661 6.489939 1.156987 9.035090 20 C 5.596437 7.832386 2.467079 5.385031 6.807967 21 C 6.496029 8.747363 3.729599 4.825977 7.662585 22 C 7.214264 9.458634 4.874460 3.504821 8.268899 23 C 7.142357 9.340845 5.087480 2.591568 8.101187 24 C 6.330257 8.485381 4.253429 3.507516 7.291731 25 C 5.505269 7.692174 2.874895 4.829069 6.604234 26 C 4.049405 4.385670 4.434310 11.357793 4.680797 27 C 4.428625 4.484350 5.199638 11.543099 4.807041 28 C 5.516952 5.070738 6.545651 12.860907 5.664448 29 C 6.207322 5.543463 7.212756 13.939285 6.343547 30 C 5.943765 5.459936 6.686795 13.796039 6.248120 31 C 4.931891 4.901226 5.360138 12.569321 5.465816 32 H 2.097562 2.150169 6.317990 9.564775 1.080791 33 H 3.230396 2.144058 6.154381 12.243370 3.145152 34 H 3.198015 4.967348 1.952884 8.165280 4.324424 35 H 5.089134 6.144593 3.317534 10.940726 6.149938 36 H 6.896244 8.937436 3.344529 7.700265 8.193634 37 H 6.861347 9.070694 4.065375 5.629681 8.054594 38 H 8.040360 10.265405 5.831510 3.484193 9.062573 39 H 6.593220 8.630342 4.893838 3.489311 7.432101 40 H 5.103852 7.182512 2.528728 5.642978 6.180251 41 H 4.215585 4.531990 4.952706 10.747936 4.598497 42 H 7.154844 6.270295 8.285656 14.942884 7.170457 43 H 6.736184 6.136523 7.440092 14.699242 7.017246 44 H 3.260697 3.963286 4.084139 10.962314 4.120352 45 H 2.510911 4.179300 2.755037 9.206327 3.738937 46 H 5.626184 6.940572 3.005877 9.654566 6.647230 47 H 6.630827 7.919949 3.470568 10.541485 7.735754 48 H 6.094847 6.952464 4.187734 11.337923 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506715 2.481796 17 C 7.231226 4.806180 4.827123 3.916586 4.667195 18 C 6.671943 4.391124 4.280199 3.673764 4.351440 19 C 10.336917 8.958748 8.936022 8.923496 9.275008 20 C 7.371760 5.364805 5.292376 4.938435 5.488189 21 C 8.350912 6.398432 6.529359 6.144771 6.774790 22 C 9.221248 7.474573 7.595024 7.342048 7.890837 23 C 9.219826 7.666272 7.631697 7.541351 7.940100 24 C 8.340989 6.828382 6.606688 6.600966 6.881489 25 C 7.374159 5.635039 5.354012 5.240922 5.571445 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580502 2.535355 3.621630 3.665336 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073127 4.347236 5.118541 5.097992 30 C 4.384547 4.384826 3.844026 4.417015 4.640887 31 C 3.694734 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342247 2.648815 1.931197 2.502540 3.100598 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155213 5.767149 5.886468 4.952469 5.664050 37 H 8.594198 6.547906 6.815865 6.306813 7.048574 38 H 10.055262 8.333154 8.554509 8.271948 8.869207 39 H 8.588078 7.286028 6.949582 7.077633 7.224006 40 H 6.829307 5.151208 4.640686 4.617640 4.799011 41 H 3.990300 3.823664 2.730554 3.865593 3.818443 42 H 5.532898 6.119874 5.430001 6.168893 6.061750 43 H 5.036889 5.061328 4.689296 5.087905 5.351959 44 H 2.734081 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501373 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418333 25 C 4.158851 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254682 5.767531 10.307001 6.776828 27 C 4.879857 7.248539 6.572461 10.556403 7.393288 28 C 6.129545 8.535114 7.920947 11.893994 8.770884 29 C 6.575778 8.987952 8.559431 12.933109 9.559751 30 C 5.868210 8.213340 7.964282 12.739842 9.098862 31 C 4.528699 6.855392 6.612104 11.493215 7.768670 32 H 6.751823 7.928883 7.026122 8.816114 7.098807 33 H 5.744775 7.656021 7.228761 11.259745 8.076930 34 H 2.467274 4.218270 3.204007 7.109718 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821442 2.743454 2.723895 4.582592 2.157505 38 H 6.860562 5.068654 4.645479 2.670945 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779631 4.020334 2.684835 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053447 9.635280 13.952136 10.629982 43 H 6.507178 8.765582 8.657459 13.625011 9.866910 44 H 3.397377 5.168229 5.019732 9.875370 6.133305 45 H 2.561048 3.946379 3.543877 8.121170 4.481845 46 H 2.769888 4.798005 4.201682 8.595246 5.103349 47 H 2.685932 4.466492 4.389509 9.436529 5.581854 48 H 3.436698 5.699864 5.407987 10.257083 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040439 9.082086 9.041514 7.941099 6.731925 27 C 8.716763 9.626854 9.388704 8.175452 7.089952 28 C 10.096932 11.008840 10.748986 9.515170 8.452082 29 C 10.847941 11.858877 11.725693 10.547477 9.403881 30 C 10.320636 11.430080 11.458568 10.375108 9.144415 31 C 8.965919 10.097686 10.184761 9.151955 7.891103 32 H 7.860067 8.297120 8.026021 7.273470 6.779143 33 H 9.084941 10.039342 10.093015 9.195346 8.148821 34 H 5.125483 6.013232 5.855767 4.742181 3.559125 35 H 6.797683 8.066532 8.396160 7.543704 6.170772 36 H 2.929163 4.245972 5.260099 5.269070 4.273407 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281436 9.077261 8.707457 7.441550 6.456950 42 H 11.924975 12.925343 12.764092 11.565617 10.443218 43 H 11.041011 12.202594 12.315043 11.278556 10.015401 44 H 7.088264 8.241822 8.554311 7.783745 6.553593 45 H 5.413146 6.510373 6.809730 6.096592 4.911544 46 H 6.457076 7.444772 7.323640 6.168415 4.938037 47 H 6.777606 7.933578 8.086891 7.122832 5.810625 48 H 7.837587 8.941635 8.944116 7.835839 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481403 7.248877 7.254950 33 H 3.143350 3.631259 4.037486 4.053790 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089580 36 H 7.308623 8.323800 9.604947 10.027234 9.208442 37 H 8.336634 9.153018 10.518430 11.155115 10.503790 38 H 10.057336 10.647572 12.031150 12.851036 12.375836 39 H 8.167629 8.218687 9.506744 10.632025 10.600651 40 H 5.917639 6.159610 7.500064 8.501829 8.334716 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319376 3.650648 4.732869 5.439524 5.223036 47 H 4.010417 4.727008 5.639303 5.963913 5.412877 48 H 2.673591 3.195733 3.931867 4.243831 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953908 4.925419 0.000000 35 H 2.823177 7.125536 4.807304 3.501508 0.000000 36 H 7.853482 8.734421 8.586570 5.257767 5.208230 37 H 9.127814 8.318656 9.264334 5.652882 6.806456 38 H 11.028338 9.047118 10.877853 7.035099 8.933793 39 H 9.452492 7.325525 9.465675 5.025018 8.083109 40 H 7.139387 6.424972 7.563199 2.775667 5.630865 41 H 3.363095 5.297701 4.176874 3.177366 4.518860 42 H 3.383894 8.033406 4.818170 6.932242 6.048317 43 H 2.131928 8.044213 4.130804 6.555810 4.557421 44 H 2.788377 5.156168 2.700323 3.637927 2.575057 45 H 4.093895 4.587230 3.794582 2.552581 3.023266 46 H 4.244823 7.389573 6.232608 2.674052 3.059627 47 H 4.434445 8.579525 6.846442 3.908769 2.518377 48 H 3.076386 7.890699 5.746285 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317595 0.000000 38 H 4.709908 2.457952 0.000000 39 H 6.280783 4.949933 4.294679 0.000000 40 H 4.741735 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829070 10.120212 7.382091 5.480912 42 H 11.088648 12.237498 13.922598 11.609496 9.521054 43 H 9.711302 11.139982 13.116311 11.557283 9.248421 44 H 6.063985 7.097053 9.046779 8.298593 6.114202 45 H 4.854863 5.511863 7.326665 6.668323 4.602400 46 H 5.806278 6.889209 8.469992 6.394342 4.056829 47 H 5.354096 6.961475 8.863547 7.541152 5.151296 48 H 6.693232 8.111952 9.929907 8.103368 5.716801 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491639 6.394384 6.056855 4.763875 4.403370 47 H 4.895422 6.878319 5.991855 4.922463 4.823800 48 H 3.557340 5.139909 4.555426 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935878595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000128 -0.000000469 -0.000000437 2 9 0.000000097 0.000000116 -0.000000022 3 9 0.000000630 0.000000822 0.000000329 4 8 0.000000186 0.000000178 0.000000084 5 7 -0.000000220 0.000000198 0.000000455 6 7 -0.000000295 0.000000085 0.000000465 7 7 -0.000000195 0.000000338 0.000000738 8 7 -0.000000063 -0.000000113 -0.000000392 9 7 -0.000000405 -0.000000450 -0.000000075 10 6 -0.000000322 0.000000241 0.000000743 11 6 -0.000000290 0.000000135 0.000000617 12 6 -0.000000094 0.000000041 0.000000148 13 6 0.000000028 0.000000098 0.000000058 14 6 0.000000173 0.000000022 -0.000000227 15 6 0.000000339 0.000000079 -0.000000371 16 6 0.000000131 -0.000000273 -0.000000219 17 6 -0.000000304 -0.000000544 -0.000000476 18 6 -0.000000178 -0.000000361 -0.000000357 19 6 -0.000000477 -0.000000380 -0.000000235 20 6 -0.000000205 -0.000000410 -0.000000215 21 6 -0.000000356 -0.000000673 -0.000000192 22 6 -0.000000432 -0.000000647 -0.000000321 23 6 -0.000000274 -0.000000451 -0.000000110 24 6 -0.000000112 -0.000000213 -0.000000038 25 6 0.000000011 -0.000000215 -0.000000232 26 6 0.000000232 0.000000308 0.000000094 27 6 0.000000365 0.000000476 0.000000198 28 6 0.000000410 0.000000697 0.000000285 29 6 0.000000484 0.000000628 0.000000236 30 6 0.000000374 0.000000440 0.000000171 31 6 0.000000286 0.000000282 0.000000002 32 1 -0.000000375 0.000000254 0.000000838 33 1 -0.000000122 0.000000309 0.000000561 34 1 0.000000076 0.000000074 0.000000003 35 1 0.000000117 -0.000000087 -0.000000245 36 1 -0.000000291 -0.000000694 -0.000000575 37 1 -0.000000470 -0.000000784 -0.000000380 38 1 -0.000000582 -0.000000788 -0.000000321 39 1 -0.000000037 -0.000000051 -0.000000075 40 1 0.000000064 -0.000000041 -0.000000158 41 1 0.000000360 0.000000507 0.000000224 42 1 0.000000576 0.000000769 0.000000298 43 1 0.000000354 0.000000424 0.000000120 44 1 -0.000000163 -0.000000061 0.000000171 45 1 -0.000000235 -0.000000134 0.000000095 46 1 0.000000427 0.000000145 -0.000000335 47 1 0.000000428 -0.000000021 -0.000000564 48 1 0.000000481 0.000000194 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000838 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 0.000000413 RMS 0.000000085 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= 3.82D-11 DEPred=-1.33D-12 R=-2.88D+01 Trust test=-2.88D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00118 0.00264 0.00331 0.00367 0.00787 Eigenvalues --- 0.00969 0.01031 0.01343 0.01561 0.01658 Eigenvalues --- 0.01824 0.01917 0.02012 0.02122 0.02131 Eigenvalues --- 0.02176 0.02190 0.02215 0.02222 0.02228 Eigenvalues --- 0.02236 0.02237 0.02249 0.02263 0.02267 Eigenvalues --- 0.02287 0.02295 0.02307 0.02333 0.02334 Eigenvalues --- 0.02509 0.02534 0.02574 0.03311 0.04365 Eigenvalues --- 0.04717 0.05122 0.05161 0.05461 0.05590 Eigenvalues --- 0.05650 0.05965 0.06626 0.06889 0.06963 Eigenvalues --- 0.07257 0.08319 0.09023 0.09557 0.12706 Eigenvalues --- 0.15479 0.15630 0.15858 0.15976 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16026 0.16043 0.16580 0.17551 0.17609 Eigenvalues --- 0.19242 0.19422 0.21010 0.22036 0.22275 Eigenvalues --- 0.22903 0.23013 0.23287 0.23554 0.23855 Eigenvalues --- 0.24106 0.24639 0.24920 0.24987 0.25034 Eigenvalues --- 0.25118 0.25423 0.25850 0.26100 0.26772 Eigenvalues --- 0.28002 0.29314 0.29554 0.30494 0.31130 Eigenvalues --- 0.32897 0.34140 0.34327 0.34602 0.34724 Eigenvalues --- 0.34743 0.34965 0.35068 0.35263 0.35470 Eigenvalues --- 0.35533 0.35569 0.35591 0.35621 0.35662 Eigenvalues --- 0.35843 0.35979 0.36097 0.36366 0.37800 Eigenvalues --- 0.39601 0.39713 0.40585 0.42435 0.42790 Eigenvalues --- 0.43427 0.44179 0.46093 0.46254 0.46639 Eigenvalues --- 0.47107 0.47284 0.47441 0.47958 0.48320 Eigenvalues --- 0.48505 0.49106 0.50407 0.52022 0.52324 Eigenvalues --- 0.53093 0.53967 0.55607 0.59635 0.60405 Eigenvalues --- 0.66303 0.71715 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.15561615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.09249 0.90751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 0.00000 -0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.705478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928267 6.666798 2 9 0 -2.010747 10.807667 2.820753 3 9 0 2.349032 9.406376 -0.071941 4 8 0 1.087319 8.425780 4.448302 5 7 0 1.127515 11.186786 5.096724 6 7 0 2.119149 10.907695 5.972506 7 7 0 2.735306 12.582025 4.589415 8 7 0 -0.487344 7.382542 6.488936 9 7 0 3.761457 4.252694 11.999751 10 6 0 3.055858 11.767533 5.628264 11 6 0 1.517454 12.184110 4.282648 12 6 0 -0.104813 10.428550 5.106725 13 6 0 -0.056363 9.192571 4.169299 14 6 0 -1.346827 8.332246 4.367481 15 6 0 -1.354403 7.107831 3.441627 16 6 0 -1.471167 7.876919 5.798358 17 6 0 -2.190556 7.235652 8.031529 18 6 0 -0.870975 7.018648 7.765210 19 6 0 2.981964 4.723775 11.286245 20 6 0 0.123615 6.437368 8.684353 21 6 0 -0.112448 6.380392 10.061759 22 6 0 0.818410 5.817860 10.916931 23 6 0 2.013409 5.306398 10.402797 24 6 0 2.264283 5.366616 9.029849 25 6 0 1.324651 5.928327 8.182142 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168868 9.310357 1.952780 28 6 0 1.266869 9.753466 0.645393 29 6 0 0.295533 10.538318 0.050611 30 6 0 -0.817124 10.888801 0.804693 31 6 0 -0.912046 10.444204 2.109788 32 1 0 4.002378 11.814590 6.147876 33 1 0 0.888605 12.583488 3.500069 34 1 0 0.945326 8.005935 5.317358 35 1 0 -2.208098 8.961249 4.132515 36 1 0 -2.740497 7.011561 8.932612 37 1 0 -1.024799 6.794699 10.475522 38 1 0 0.629664 5.779524 11.983401 39 1 0 3.192120 4.971321 8.633043 40 1 0 1.514376 5.970725 7.116903 41 1 0 1.950866 8.701029 2.384546 42 1 0 0.412452 10.864234 -0.975666 43 1 0 -1.611963 11.500793 0.395480 44 1 0 -0.927153 11.085593 4.823354 45 1 0 -0.254345 10.104956 6.136241 46 1 0 -0.464688 6.500670 3.615419 47 1 0 -2.238525 6.494264 3.627262 48 1 0 -1.365793 7.414814 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900067 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468511 3.895184 5.601523 2.836410 0.000000 6 N 5.941220 5.196113 6.232346 3.089947 1.352118 7 N 7.652968 5.366706 5.653512 4.473270 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360997 9 N 9.344257 12.670438 13.201558 9.032721 10.132673 10 C 7.223323 5.871452 6.210234 4.053982 2.082861 11 C 6.630878 4.059548 5.231613 3.786489 1.345149 12 C 4.113010 3.000330 5.821064 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875508 2.437282 3.847410 15 C 3.701025 3.808551 5.598562 2.951676 5.053428 16 C 1.736377 4.212666 7.168930 2.944443 4.266223 17 C 1.719250 6.320111 9.538664 5.000038 5.935835 18 C 2.540900 6.332725 8.802876 4.100831 5.337430 19 C 8.190254 11.558782 12.301859 8.003248 9.138910 20 C 3.985957 7.618189 9.510003 4.777722 6.036213 21 C 4.702078 8.696923 10.858515 6.093764 7.020720 22 C 6.074455 9.922217 11.660855 6.979736 7.924375 23 C 6.760551 10.195351 11.253560 6.785588 7.969830 24 C 6.291624 9.296977 9.958384 5.633321 7.115905 25 C 4.977297 7.979808 9.015324 4.498351 6.100005 26 C 5.268106 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827862 3.614576 2.348014 4.942613 5.155188 30 C 6.912358 2.344316 3.604249 4.792626 4.721435 31 C 5.598883 1.358205 4.058528 3.679693 3.692292 32 H 8.002570 6.945596 6.871621 4.782275 3.124723 33 H 6.827747 3.467167 4.998615 4.269094 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193695 35 H 2.841844 2.273527 6.216351 3.353538 4.124200 36 H 2.455348 7.231720 10.616987 6.063103 6.863531 37 H 4.426095 8.698937 11.377723 6.591574 7.270100 38 H 6.772664 10.779986 12.705965 7.999365 8.769987 39 H 7.115429 9.742457 9.805980 5.820269 7.443128 40 H 4.917226 7.367456 8.011231 3.651179 5.606967 41 H 6.571763 4.508057 2.586576 2.254011 3.769987 42 H 8.859710 4.504208 2.586969 5.985059 6.122848 43 H 7.344877 2.553704 4.504946 5.759096 5.450232 44 H 4.190004 2.293868 6.125118 3.357583 2.075242 45 H 3.523549 3.817225 6.768095 2.732916 2.039728 46 H 4.200600 4.644569 5.473278 2.609305 5.166146 47 H 3.440335 4.394063 6.573445 3.932696 5.958969 48 H 4.593707 3.479815 4.883602 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414432 6.405332 0.000000 9 N 9.127645 11.195705 7.630029 0.000000 10 C 1.317288 1.358439 5.702910 9.877577 0.000000 11 C 2.201566 1.317425 5.651723 11.291439 2.085883 12 C 2.434166 3.601575 3.366749 10.030107 3.471991 13 C 3.305458 4.411158 2.973661 10.014694 4.294756 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928920 3.180150 10.371370 6.778246 16 C 4.701734 6.426039 1.299698 8.886655 5.971580 17 C 6.024702 8.043380 2.302629 7.750566 7.337472 18 C 5.222961 7.351333 1.381473 6.858663 6.522152 19 C 8.198850 10.327655 6.489939 1.156987 9.035084 20 C 5.596436 7.832385 2.467079 5.385031 6.807965 21 C 6.496037 8.747371 3.729600 4.825977 7.662594 22 C 7.214270 9.458640 4.874460 3.504821 8.268905 23 C 7.142353 9.340840 5.087480 2.591568 8.101182 24 C 6.330242 8.485366 4.253428 3.507516 7.291715 25 C 5.505255 7.692161 2.874894 4.829069 6.604219 26 C 4.049405 4.385669 4.434309 11.357792 4.680796 27 C 4.428625 4.484349 5.199637 11.543098 4.807040 28 C 5.516952 5.070736 6.545650 12.860906 5.664447 29 C 6.207322 5.543462 7.212756 13.939284 6.343546 30 C 5.943765 5.459935 6.686795 13.796037 6.248120 31 C 4.931891 4.901225 5.360138 12.569320 5.465815 32 H 2.097562 2.150169 6.317988 9.564767 1.080791 33 H 3.230396 2.144058 6.154380 12.243365 3.145152 34 H 3.198013 4.967346 1.952884 8.165279 4.324422 35 H 5.089134 6.144593 3.317533 10.940726 6.149938 36 H 6.896249 8.937440 3.344529 7.700266 8.193639 37 H 6.861363 9.070710 4.065377 5.629681 8.054611 38 H 8.040371 10.265416 5.831511 3.484193 9.062585 39 H 6.593198 8.630319 4.893836 3.489312 7.432077 40 H 5.103829 7.182489 2.528726 5.642978 6.180226 41 H 4.215584 4.531989 4.952706 10.747935 4.598496 42 H 7.154844 6.270294 8.285656 14.942882 7.170456 43 H 6.736184 6.136522 7.440092 14.699241 7.017246 44 H 3.260698 3.963287 4.084138 10.962310 4.120352 45 H 2.510911 4.179301 2.755035 9.206324 3.738937 46 H 5.626184 6.940570 3.005880 9.654570 6.647229 47 H 6.630827 7.919948 3.470569 10.541489 7.735753 48 H 6.094848 6.952463 4.187735 11.337926 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231229 4.806183 4.827124 3.916586 4.667193 18 C 6.671943 4.391125 4.280199 3.673764 4.351440 19 C 10.336912 8.958745 8.936021 8.923496 9.275011 20 C 7.371759 5.364805 5.292375 4.938435 5.488190 21 C 8.350919 6.398437 6.529363 6.144772 6.774790 22 C 9.221253 7.474576 7.595027 7.342049 7.890838 23 C 9.219823 7.666270 7.631697 7.541352 7.940102 24 C 8.340977 6.828374 6.606684 6.600966 6.881493 25 C 7.374147 5.635030 5.354007 5.240922 5.571449 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621630 3.665336 28 C 4.381831 4.716009 3.805715 4.764999 4.657185 29 C 4.702324 5.073127 4.347236 5.118541 5.097991 30 C 4.384546 4.384826 3.844026 4.417015 4.640886 31 C 3.694734 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583176 4.880841 5.917543 34 H 4.342246 2.648815 1.931197 2.502540 3.100599 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155217 5.767152 5.886469 4.952469 5.664048 37 H 8.594213 6.547918 6.815872 6.306816 7.048573 38 H 10.055272 8.333161 8.554514 8.271949 8.869207 39 H 8.588059 7.286016 6.949575 7.077631 7.224012 40 H 6.829287 5.151193 4.640676 4.617639 4.799017 41 H 3.990299 3.823664 2.730554 3.865593 3.818442 42 H 5.532898 6.119875 5.430001 6.168893 6.061750 43 H 5.036888 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028503 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753460 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767532 10.307000 6.776828 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129545 8.535115 7.920947 11.893993 8.770884 29 C 6.575779 8.987953 8.559431 12.933108 9.559751 30 C 5.868211 8.213342 7.964282 12.739841 9.098862 31 C 4.528699 6.855393 6.612104 11.493214 7.768670 32 H 6.751823 7.928887 7.026123 8.816107 7.098805 33 H 5.744775 7.656024 7.228761 11.259741 8.076929 34 H 2.467274 4.218271 3.204007 7.109717 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821443 2.743453 2.723896 4.582591 2.157505 38 H 6.860563 5.068653 4.645479 2.670945 3.401847 39 H 6.182571 5.870452 4.631783 2.672999 3.401125 40 H 3.779630 4.020336 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939061 42 H 7.639337 10.053448 9.635280 13.952135 10.629982 43 H 6.507179 8.765583 8.657460 13.625010 9.866910 44 H 3.397378 5.168232 5.019733 9.875367 6.133304 45 H 2.561048 3.946382 3.543878 8.121167 4.481845 46 H 2.769888 4.798004 4.201683 8.595250 5.103351 47 H 2.685932 4.466489 4.389509 9.436532 5.581855 48 H 3.436698 5.699863 5.407988 10.257086 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040442 9.082089 9.041514 7.941095 6.731921 27 C 8.716767 9.626857 9.388703 8.175447 7.089948 28 C 10.096935 11.008842 10.748985 9.515166 8.452078 29 C 10.847944 11.858880 11.725692 10.547473 9.403877 30 C 10.320640 11.430082 11.458567 10.375104 9.144412 31 C 8.965923 10.097688 10.184761 9.151951 7.891099 32 H 7.860076 8.297127 8.026016 7.273453 6.779127 33 H 9.084948 10.039347 10.093012 9.195335 8.148810 34 H 5.125487 6.013235 5.855766 4.742177 3.559119 35 H 6.797684 8.066532 8.396160 7.543703 6.170771 36 H 2.929162 4.245971 5.260100 5.269072 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281439 9.077264 8.707456 7.441545 6.456946 42 H 11.924978 12.925345 12.764092 11.565613 10.443214 43 H 11.041015 12.202597 12.315042 11.278552 10.015397 44 H 7.088269 8.241825 8.554308 7.783737 6.553585 45 H 5.413152 6.510376 6.809727 6.096583 4.911535 46 H 6.457076 7.444773 7.323644 6.168421 4.938043 47 H 6.777604 7.933577 8.086893 7.122837 5.810631 48 H 7.837587 8.941636 8.944119 7.835843 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647902 6.481401 7.248876 7.254949 33 H 3.143350 3.631258 4.037485 4.053790 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336640 9.153025 10.518436 11.155122 10.503797 38 H 10.057341 10.647577 12.031154 12.851040 12.375841 39 H 8.167621 8.218680 9.506737 10.632018 10.600645 40 H 5.917630 6.159602 7.500056 8.501822 8.334709 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319375 3.650647 4.732867 5.439522 5.223035 47 H 4.010416 4.727008 5.639303 5.963913 5.412878 48 H 2.673591 3.195733 3.931867 4.243830 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953906 4.925418 0.000000 35 H 2.823178 7.125535 4.807304 3.501508 0.000000 36 H 7.853483 8.734426 8.586574 5.257768 5.208230 37 H 9.127821 8.318674 9.264347 5.652888 6.806458 38 H 11.028343 9.047131 10.877862 7.035103 8.933794 39 H 9.452485 7.325497 9.465658 5.025010 8.083107 40 H 7.139380 6.424946 7.563181 2.775655 5.630863 41 H 3.363095 5.297699 4.176874 3.177366 4.518860 42 H 3.383894 8.033405 4.818170 6.932242 6.048318 43 H 2.131928 8.044212 4.130804 6.555810 4.557422 44 H 2.788378 5.156168 2.700323 3.637926 2.575057 45 H 4.093896 4.587230 3.794582 2.552581 3.023265 46 H 4.244822 7.389572 6.232607 2.674053 3.059627 47 H 4.434445 8.579525 6.846442 3.908770 2.518377 48 H 3.076386 7.890699 5.746284 3.772771 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317590 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280785 4.949933 4.294679 0.000000 40 H 4.741738 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829076 10.120217 7.382083 5.480902 42 H 11.088649 12.237504 13.922603 11.609490 9.521047 43 H 9.711303 11.139988 13.116315 11.557277 9.248415 44 H 6.063988 7.097064 9.046785 8.298582 6.114189 45 H 4.854867 5.511875 7.326672 6.668309 4.602384 46 H 5.806277 6.889208 8.469993 6.394349 4.056837 47 H 5.354092 6.961470 8.863544 7.541160 5.151306 48 H 6.693231 8.111951 9.929907 8.103373 5.716806 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491638 6.394383 6.056854 4.763875 4.403370 47 H 4.895422 6.878318 5.991855 4.922463 4.823800 48 H 3.557341 5.139909 4.555425 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936361371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000093 -0.000000449 -0.000000436 2 9 0.000000087 0.000000099 -0.000000010 3 9 0.000000621 0.000000844 0.000000347 4 8 0.000000135 0.000000190 0.000000106 5 7 -0.000000148 0.000000112 0.000000445 6 7 -0.000000382 0.000000137 0.000000394 7 7 -0.000000196 0.000000397 0.000000749 8 7 -0.000000058 -0.000000171 -0.000000399 9 7 -0.000000354 -0.000000504 -0.000000028 10 6 -0.000000313 0.000000208 0.000000798 11 6 -0.000000317 0.000000111 0.000000634 12 6 -0.000000061 0.000000057 0.000000171 13 6 0.000000078 0.000000104 0.000000030 14 6 0.000000149 -0.000000020 -0.000000232 15 6 0.000000375 0.000000089 -0.000000369 16 6 0.000000128 -0.000000271 -0.000000212 17 6 -0.000000345 -0.000000509 -0.000000425 18 6 -0.000000173 -0.000000323 -0.000000455 19 6 -0.000000716 -0.000000226 -0.000000448 20 6 -0.000000195 -0.000000415 -0.000000174 21 6 -0.000000318 -0.000000600 -0.000000138 22 6 -0.000000206 -0.000000662 -0.000000367 23 6 -0.000000230 -0.000000490 -0.000000044 24 6 -0.000000161 -0.000000316 0.000000144 25 6 0.000000019 -0.000000305 -0.000000247 26 6 0.000000213 0.000000313 0.000000093 27 6 0.000000358 0.000000501 0.000000200 28 6 0.000000437 0.000000684 0.000000268 29 6 0.000000478 0.000000633 0.000000248 30 6 0.000000363 0.000000425 0.000000161 31 6 0.000000309 0.000000263 0.000000014 32 1 -0.000000375 0.000000272 0.000000846 33 1 -0.000000125 0.000000296 0.000000539 34 1 0.000000072 0.000000074 0.000000001 35 1 0.000000121 -0.000000087 -0.000000260 36 1 -0.000000283 -0.000000689 -0.000000561 37 1 -0.000000448 -0.000000698 -0.000000390 38 1 -0.000000556 -0.000000714 -0.000000353 39 1 -0.000000114 -0.000000109 -0.000000088 40 1 0.000000013 -0.000000093 -0.000000185 41 1 0.000000365 0.000000520 0.000000223 42 1 0.000000577 0.000000767 0.000000294 43 1 0.000000351 0.000000412 0.000000112 44 1 -0.000000166 -0.000000052 0.000000154 45 1 -0.000000232 -0.000000129 0.000000096 46 1 0.000000416 0.000000148 -0.000000337 47 1 0.000000420 -0.000000023 -0.000000562 48 1 0.000000483 0.000000201 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 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 0.000000433 RMS 0.000000059 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= -3.96D-11 DEPred=-1.71D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00290 0.00343 0.00461 0.00784 Eigenvalues --- 0.01002 0.01033 0.01360 0.01426 0.01647 Eigenvalues --- 0.01823 0.01918 0.02021 0.02121 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02264 0.02268 Eigenvalues --- 0.02284 0.02291 0.02307 0.02309 0.02334 Eigenvalues --- 0.02508 0.02522 0.02576 0.03309 0.04252 Eigenvalues --- 0.04703 0.04993 0.05111 0.05436 0.05548 Eigenvalues --- 0.05636 0.05971 0.06595 0.06772 0.06955 Eigenvalues --- 0.07210 0.08313 0.08971 0.09491 0.12620 Eigenvalues --- 0.15356 0.15449 0.15826 0.15931 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16025 0.16040 0.16553 0.17195 0.17572 Eigenvalues --- 0.18997 0.19283 0.21017 0.21910 0.22029 Eigenvalues --- 0.22540 0.23033 0.23195 0.23531 0.23775 Eigenvalues --- 0.24037 0.24642 0.24878 0.24987 0.25034 Eigenvalues --- 0.25119 0.25264 0.25666 0.25840 0.26466 Eigenvalues --- 0.27685 0.29171 0.29555 0.30399 0.31141 Eigenvalues --- 0.32862 0.33778 0.34196 0.34592 0.34650 Eigenvalues --- 0.34727 0.34946 0.35009 0.35240 0.35466 Eigenvalues --- 0.35533 0.35564 0.35585 0.35597 0.35648 Eigenvalues --- 0.35815 0.35944 0.36088 0.36273 0.37449 Eigenvalues --- 0.39536 0.39667 0.40324 0.42344 0.42790 Eigenvalues --- 0.43410 0.43947 0.45668 0.46096 0.46639 Eigenvalues --- 0.47097 0.47260 0.47436 0.47847 0.48226 Eigenvalues --- 0.48436 0.48901 0.50170 0.52014 0.52269 Eigenvalues --- 0.53083 0.53955 0.55521 0.59596 0.60568 Eigenvalues --- 0.65675 0.71386 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.32880277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06494861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.544122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973882 7.928285 6.666803 2 9 0 -2.010752 10.807653 2.820746 3 9 0 2.349044 9.406389 -0.071935 4 8 0 1.087323 8.425788 4.448306 5 7 0 1.127503 11.186796 5.096723 6 7 0 2.119135 10.907713 5.972510 7 7 0 2.735284 12.582048 4.589423 8 7 0 -0.487341 7.382536 6.488933 9 7 0 3.761447 4.252661 11.999743 10 6 0 3.055839 11.767559 5.628273 11 6 0 1.517437 12.184123 4.282650 12 6 0 -0.104821 10.428552 5.106723 13 6 0 -0.056361 9.192572 4.169299 14 6 0 -1.346821 8.332240 4.367479 15 6 0 -1.354387 7.107823 3.441628 16 6 0 -1.471162 7.876918 5.798357 17 6 0 -2.190547 7.235671 8.031535 18 6 0 -0.870970 7.018653 7.765211 19 6 0 2.981956 4.723749 11.286238 20 6 0 0.123618 6.437367 8.684352 21 6 0 -0.112425 6.380430 10.061763 22 6 0 0.818430 5.817890 10.916933 23 6 0 2.013405 5.306380 10.402793 24 6 0 2.264260 5.366559 9.029839 25 6 0 1.324631 5.928278 8.182134 26 6 0 0.058728 9.653789 2.719805 27 6 0 1.168876 9.310364 1.952782 28 6 0 1.266877 9.753472 0.645395 29 6 0 0.295537 10.538317 0.050610 30 6 0 -0.817124 10.888793 0.804688 31 6 0 -0.912046 10.444197 2.109784 32 1 0 4.002356 11.814624 6.147889 33 1 0 0.888588 12.583495 3.500069 34 1 0 0.945329 8.005940 5.317361 35 1 0 -2.208095 8.961238 4.132508 36 1 0 -2.740486 7.011588 8.932622 37 1 0 -1.024757 6.794775 10.475531 38 1 0 0.629700 5.779585 11.983407 39 1 0 3.192078 4.971227 8.633028 40 1 0 1.514340 5.970647 7.116891 41 1 0 1.950876 8.701042 2.384551 42 1 0 0.412456 10.864232 -0.975667 43 1 0 -1.611966 11.500778 0.395472 44 1 0 -0.927163 11.085591 4.823347 45 1 0 -0.254355 10.104960 6.136238 46 1 0 -0.464670 6.500666 3.615427 47 1 0 -2.238507 6.494252 3.627261 48 1 0 -1.365773 7.414803 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900055 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654312 4.233238 4.794382 0.000000 5 N 5.468491 3.895185 5.601521 2.836410 0.000000 6 N 5.941199 5.196113 6.232346 3.089948 1.352118 7 N 7.652947 5.366708 5.653517 4.473275 2.188389 8 N 2.551934 5.244789 7.428731 2.780665 4.361004 9 N 9.344255 12.670445 13.201560 9.032725 10.132697 10 C 7.223302 5.871453 6.210238 4.053986 2.082861 11 C 6.630859 4.059550 5.231614 3.786492 1.345149 12 C 4.112991 3.000330 5.821062 2.421938 1.446947 13 C 4.043251 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993469 5.875509 2.437282 3.847410 15 C 3.701037 3.808550 5.598565 2.951674 5.053428 16 C 1.736377 4.212663 7.168931 2.944443 4.266220 17 C 1.719250 6.320104 9.538665 5.000034 5.935820 18 C 2.540899 6.332722 8.802876 4.100829 5.337428 19 C 8.190252 11.558788 12.301861 8.003252 9.138931 20 C 3.985956 7.618190 9.510004 4.777722 6.036219 21 C 4.702078 8.696912 10.858503 6.093750 7.020698 22 C 6.074455 9.922210 11.660846 6.979726 7.924362 23 C 6.760550 10.195356 11.253561 6.785591 7.969848 24 C 6.291621 9.296992 9.958399 5.633339 7.115952 25 C 4.977295 7.979822 9.015338 4.498371 6.100051 26 C 5.268101 2.371569 3.619470 2.356631 3.023596 27 C 6.426085 3.620120 2.345527 2.648918 3.661567 28 C 7.587667 4.072628 1.343917 4.032011 4.678479 29 C 7.827859 3.614576 2.348014 4.942614 5.155187 30 C 6.912351 2.344317 3.604249 4.792626 4.721434 31 C 5.598875 1.358205 4.058528 3.679693 3.692292 32 H 8.002549 6.945598 6.871626 4.782280 3.124723 33 H 6.827728 3.467169 4.998615 4.269096 2.134750 34 H 4.145750 4.777143 5.742489 0.975546 3.193699 35 H 2.841843 2.273525 6.216351 3.353538 4.124201 36 H 2.455349 7.231711 10.616987 6.063099 6.863513 37 H 4.426097 8.698914 11.377701 6.591549 7.270050 38 H 6.772665 10.779973 12.705948 7.999347 8.769957 39 H 7.115426 9.742481 9.806005 5.820299 7.443199 40 H 4.917221 7.367480 8.011259 3.651220 5.607043 41 H 6.571763 4.508056 2.586576 2.254012 3.769986 42 H 8.859707 4.504208 2.586969 5.985059 6.122847 43 H 7.344870 2.553704 4.504946 5.759096 5.450233 44 H 4.189985 2.293867 6.125115 3.357583 2.075242 45 H 3.523527 3.817224 6.768094 2.732917 2.039728 46 H 4.200611 4.644570 5.473285 2.609304 5.166146 47 H 3.440355 4.394061 6.573448 3.932696 5.958969 48 H 4.593719 3.479816 4.883603 3.355278 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414440 6.405340 0.000000 9 N 9.127674 11.195737 7.630028 0.000000 10 C 1.317288 1.358439 5.702919 9.877611 0.000000 11 C 2.201565 1.317425 5.651730 11.291465 2.085883 12 C 2.434165 3.601575 3.366756 10.030124 3.471991 13 C 3.305459 4.411161 2.973664 10.014700 4.294758 14 C 4.606738 5.896924 2.478147 10.049319 5.724895 15 C 5.736713 6.928924 3.180142 10.371356 6.778248 16 C 4.701731 6.426038 1.299698 8.886654 5.971578 17 C 6.024685 8.043364 2.302629 7.750564 7.337455 18 C 5.222958 7.351331 1.381473 6.858662 6.522150 19 C 8.198877 10.327683 6.489938 1.156987 9.035114 20 C 5.596443 7.832392 2.467079 5.385030 6.807972 21 C 6.496010 8.747344 3.729597 4.825976 7.662564 22 C 7.214253 9.458623 4.874458 3.504820 8.268886 23 C 7.142374 9.340863 5.087479 2.591568 8.101206 24 C 6.330301 8.485425 4.253430 3.507515 7.291779 25 C 5.505311 7.692215 2.874897 4.829068 6.604278 26 C 4.049406 4.385673 4.434311 11.357797 4.680799 27 C 4.428625 4.484354 5.199638 11.543102 4.807043 28 C 5.516952 5.070742 6.545651 12.860910 5.664450 29 C 6.207323 5.543467 7.212756 13.939288 6.343550 30 C 5.943766 5.459939 6.686796 13.796043 6.248123 31 C 4.931892 4.901229 5.360139 12.569325 5.465818 32 H 2.097562 2.150169 6.317997 9.564805 1.080791 33 H 3.230396 2.144058 6.154386 12.243389 3.145153 34 H 3.198019 4.967354 1.952885 8.165283 4.324430 35 H 5.089134 6.144595 3.317535 10.940727 6.149939 36 H 6.896228 8.937419 3.344529 7.700262 8.193617 37 H 6.861305 9.070650 4.065370 5.629681 8.054548 38 H 8.040336 10.265378 5.831507 3.484193 9.062544 39 H 6.593286 8.630411 4.893840 3.489310 7.432176 40 H 5.103920 7.182578 2.528732 5.642978 6.180323 41 H 4.215585 4.531994 4.952707 10.747937 4.598500 42 H 7.154844 6.270299 8.285656 14.942886 7.170459 43 H 6.736185 6.136526 7.440092 14.699247 7.017249 44 H 3.260697 3.963285 4.084145 10.962328 4.120351 45 H 2.510910 4.179299 2.755045 9.206343 3.738936 46 H 5.626184 6.940576 3.005869 9.654550 6.647232 47 H 6.630827 7.919951 3.470562 10.541472 7.735755 48 H 6.094846 6.952466 4.187728 11.337910 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892666 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975917 2.527140 1.506715 2.481797 17 C 7.231215 4.806170 4.827119 3.916587 4.667200 18 C 6.671941 4.391123 4.280198 3.673763 4.351438 19 C 10.336936 8.958760 8.936026 8.923494 9.274998 20 C 7.371765 5.364810 5.292377 4.938434 5.488184 21 C 8.350895 6.398420 6.529351 6.144768 6.774788 22 C 9.221239 7.474567 7.595018 7.342045 7.890833 23 C 9.219842 7.666283 7.631701 7.541350 7.940090 24 C 8.341027 6.828409 6.606701 6.600968 6.881475 25 C 7.374195 5.635065 5.354026 5.240924 5.571432 26 C 3.312537 2.514833 1.525451 2.537103 2.999978 27 C 3.715948 3.580501 2.535355 3.621631 3.665338 28 C 4.381834 4.716008 3.805715 4.764999 4.657188 29 C 4.702327 5.073126 4.347236 5.118541 5.097994 30 C 4.384549 4.384826 3.844025 4.417014 4.640888 31 C 3.694737 3.103788 2.557414 3.121950 3.619512 32 H 3.128973 4.458040 5.221413 6.626503 7.627090 33 H 1.080455 2.865655 3.583177 4.880842 5.917545 34 H 4.342252 2.648818 1.931198 2.502539 3.100593 35 H 4.928399 2.743332 2.164447 1.092082 2.154363 36 H 8.155198 5.767138 5.886464 4.952469 5.664057 37 H 8.594160 6.547879 6.815847 6.306808 7.048577 38 H 10.055240 8.333139 8.554499 8.271944 8.869206 39 H 8.588136 7.286067 6.949603 7.077635 7.223989 40 H 6.829364 5.151250 4.640711 4.617644 4.798991 41 H 3.990301 3.823663 2.730554 3.865594 3.818444 42 H 5.532900 6.119874 5.430001 6.168893 6.061752 43 H 5.036891 5.061327 4.689296 5.087904 5.351960 44 H 2.734080 1.090068 2.183940 2.822210 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056040 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246038 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607392 5.701688 0.000000 20 C 3.597861 2.533539 1.473743 4.228048 0.000000 21 C 4.718292 3.028507 2.501374 3.717409 1.398649 22 C 5.973412 4.403359 3.772169 2.452422 2.418871 23 C 6.320657 5.197907 4.267122 1.434582 2.793468 24 C 5.540556 4.933101 3.762760 2.453493 2.418333 25 C 4.158852 3.753456 2.486645 3.719285 1.397793 26 C 3.869796 6.254680 5.767530 10.307004 6.776829 27 C 4.879857 7.248538 6.572461 10.556405 7.393288 28 C 6.129545 8.535114 7.920947 11.893996 8.770885 29 C 6.575778 8.987950 8.559430 12.933112 9.559751 30 C 5.868209 8.213337 7.964280 12.739845 9.098862 31 C 4.528697 6.855388 6.612102 11.493219 7.768670 32 H 6.751821 7.928870 7.026120 8.816141 7.098813 33 H 5.744773 7.656010 7.228759 11.259762 8.076935 34 H 2.467273 4.218267 3.204005 7.109720 3.804243 35 H 2.119875 4.263837 4.331059 9.801469 5.703166 36 H 3.490501 1.079167 2.204084 6.596974 2.931631 37 H 4.821438 2.743459 2.723895 4.582592 2.157505 38 H 6.860560 5.068656 4.645479 2.670944 3.401847 39 H 6.182573 5.870447 4.631783 2.672999 3.401124 40 H 3.779633 4.020329 2.684834 4.592614 2.146828 41 H 4.903426 7.154518 6.304343 9.804183 6.939062 42 H 7.639336 10.053446 9.635279 13.952138 10.629982 43 H 6.507177 8.765578 8.657458 13.625015 9.866910 44 H 3.397375 5.168220 5.019732 9.875384 6.133310 45 H 2.561046 3.946367 3.543877 8.121185 4.481851 46 H 2.769888 4.798010 4.201678 8.595232 5.103341 47 H 2.685934 4.466502 4.389509 9.436517 5.581849 48 H 3.436699 5.699869 5.407985 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040431 9.082080 9.041517 7.941111 6.731937 27 C 8.716755 9.626847 9.388706 8.175463 7.089964 28 C 10.096924 11.008833 10.748987 9.515181 8.452093 29 C 10.847933 11.858871 11.725695 10.547488 9.403891 30 C 10.320629 11.430074 11.458570 10.375119 9.144426 31 C 8.965912 10.097680 10.184764 9.151966 7.891114 32 H 7.860044 8.297106 8.026043 7.273524 6.779191 33 H 9.084926 10.039334 10.093028 9.195380 8.148852 34 H 5.125474 6.013225 5.855769 4.742194 3.559139 35 H 6.797681 8.066531 8.396161 7.543708 6.170775 36 H 2.929168 4.245974 5.260097 5.269065 4.273402 37 H 1.084082 2.132248 3.383938 3.866194 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389317 2.141652 1.082833 41 H 8.281427 9.077254 8.707459 7.441561 6.456962 42 H 11.924967 12.925336 12.764094 11.565627 10.443228 43 H 11.041004 12.202589 12.315046 11.278567 10.015411 44 H 7.088254 8.241818 8.554323 7.783770 6.553617 45 H 5.413134 6.510367 6.809743 6.096621 4.911574 46 H 6.457073 7.444765 7.323627 6.168397 4.938020 47 H 6.777610 7.933578 8.086880 7.122812 5.810606 48 H 7.837585 8.941630 8.944107 7.835826 6.553223 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647906 6.481406 7.248881 7.254953 33 H 3.143351 3.631259 4.037486 4.053792 3.612000 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034479 4.986283 5.041551 4.089579 36 H 7.308619 8.323799 9.604947 10.027232 9.208438 37 H 8.336617 9.153002 10.518414 11.155099 10.503774 38 H 10.057326 10.647561 12.031138 12.851025 12.375826 39 H 8.167648 8.218706 9.506762 10.632042 10.600669 40 H 5.917661 6.159633 7.500084 8.501848 8.334734 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024979 45 H 3.460288 4.489796 5.708506 6.125769 5.418166 46 H 3.319378 3.650653 4.732874 5.439528 5.223039 47 H 4.010417 4.727010 5.639304 5.963914 5.412877 48 H 2.673590 3.195733 3.931868 4.243832 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953914 4.925423 0.000000 35 H 2.823176 7.125537 4.807304 3.501508 0.000000 36 H 7.853477 8.734403 8.586557 5.257764 5.208230 37 H 9.127798 8.318606 9.264299 5.652864 6.806452 38 H 11.028328 9.047086 10.877833 7.035087 8.933791 39 H 9.452510 7.325608 9.465726 5.025038 8.083114 40 H 7.139406 6.425048 7.563249 2.775698 5.630870 41 H 3.363095 5.297704 4.176875 3.177367 4.518860 42 H 3.383894 8.033409 4.818171 6.932242 6.048316 43 H 2.131928 8.044216 4.130807 6.555810 4.557419 44 H 2.788376 5.156167 2.700321 3.637929 2.575058 45 H 4.093895 4.587229 3.794581 2.552585 3.023266 46 H 4.244825 7.389576 6.232610 2.674047 3.059627 47 H 4.434444 8.579527 6.846443 3.908766 2.518376 48 H 3.076387 7.890700 5.746286 3.772764 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317607 0.000000 38 H 4.709913 2.457953 0.000000 39 H 6.280776 4.949933 4.294679 0.000000 40 H 4.741727 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829053 10.120200 7.382111 5.480936 42 H 11.088647 12.237482 13.922587 11.609514 9.521072 43 H 9.711298 11.139966 13.116301 11.557301 9.248438 44 H 6.063974 7.097028 9.046767 8.298630 6.114240 45 H 4.854849 5.511833 7.326651 6.668364 4.602446 46 H 5.806284 6.889210 8.469988 6.394318 4.056803 47 H 5.354108 6.961487 8.863552 7.541125 5.151266 48 H 6.693239 8.111953 9.929904 8.103351 5.716784 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572656 7.183336 6.061997 1.771438 0.000000 46 H 3.491643 6.394389 6.056858 4.763876 4.403370 47 H 4.895424 6.878319 5.991854 4.922463 4.823800 48 H 3.557340 5.139911 4.555427 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934402726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000008 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3129 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000229 -0.000000410 -0.000000447 2 9 0.000000091 0.000000127 -0.000000078 3 9 0.000000679 0.000000801 0.000000301 4 8 0.000000334 0.000000192 0.000000051 5 7 -0.000000304 0.000000327 0.000000475 6 7 -0.000000124 -0.000000010 0.000000641 7 7 -0.000000158 0.000000232 0.000000792 8 7 -0.000000093 -0.000000111 -0.000000326 9 7 -0.000000442 -0.000000440 -0.000000107 10 6 -0.000000369 0.000000388 0.000000637 11 6 -0.000000260 0.000000141 0.000000497 12 6 -0.000000107 0.000000017 0.000000078 13 6 -0.000000147 0.000000011 0.000000130 14 6 0.000000172 0.000000110 -0.000000247 15 6 0.000000220 0.000000050 -0.000000384 16 6 0.000000111 -0.000000279 -0.000000277 17 6 -0.000000135 -0.000000558 -0.000000586 18 6 -0.000000140 -0.000000451 -0.000000108 19 6 -0.000000158 -0.000000557 0.000000051 20 6 -0.000000235 -0.000000373 -0.000000333 21 6 -0.000000443 -0.000000620 -0.000000311 22 6 -0.000000777 -0.000000483 -0.000000183 23 6 -0.000000233 -0.000000477 -0.000000168 24 6 -0.000000123 -0.000000181 -0.000000430 25 6 -0.000000039 -0.000000170 -0.000000241 26 6 0.000000311 0.000000270 0.000000100 27 6 0.000000410 0.000000442 0.000000216 28 6 0.000000378 0.000000721 0.000000329 29 6 0.000000503 0.000000612 0.000000179 30 6 0.000000347 0.000000463 0.000000175 31 6 0.000000194 0.000000341 -0.000000005 32 1 -0.000000409 0.000000236 0.000000839 33 1 -0.000000109 0.000000343 0.000000583 34 1 0.000000075 0.000000071 -0.000000016 35 1 0.000000125 -0.000000105 -0.000000198 36 1 -0.000000295 -0.000000677 -0.000000591 37 1 -0.000000427 -0.000000794 -0.000000340 38 1 -0.000000587 -0.000000776 -0.000000216 39 1 0.000000027 -0.000000098 -0.000000094 40 1 0.000000091 -0.000000082 -0.000000096 41 1 0.000000363 0.000000507 0.000000237 42 1 0.000000574 0.000000771 0.000000300 43 1 0.000000338 0.000000428 0.000000130 44 1 -0.000000175 -0.000000082 0.000000217 45 1 -0.000000256 -0.000000160 0.000000100 46 1 0.000000474 0.000000128 -0.000000324 47 1 0.000000476 -0.000000002 -0.000000575 48 1 0.000000480 0.000000165 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000839 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 0.000000356 RMS 0.000000081 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= 5.23D-11 DEPred=-1.54D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00259 0.00328 0.00365 0.00786 Eigenvalues --- 0.00978 0.01033 0.01341 0.01559 0.01660 Eigenvalues --- 0.01823 0.01918 0.02007 0.02122 0.02130 Eigenvalues --- 0.02176 0.02190 0.02217 0.02222 0.02227 Eigenvalues --- 0.02236 0.02237 0.02249 0.02263 0.02268 Eigenvalues --- 0.02287 0.02295 0.02307 0.02325 0.02335 Eigenvalues --- 0.02510 0.02533 0.02577 0.03303 0.04352 Eigenvalues --- 0.04721 0.05100 0.05121 0.05466 0.05568 Eigenvalues --- 0.05639 0.05969 0.06624 0.06882 0.06959 Eigenvalues --- 0.07245 0.08312 0.08994 0.09553 0.12703 Eigenvalues --- 0.15441 0.15600 0.15831 0.15969 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16026 0.16039 0.16557 0.17365 0.17558 Eigenvalues --- 0.19241 0.19320 0.21040 0.22035 0.22250 Eigenvalues --- 0.22774 0.23007 0.23245 0.23557 0.23815 Eigenvalues --- 0.24101 0.24640 0.24907 0.24989 0.25034 Eigenvalues --- 0.25118 0.25396 0.25838 0.25887 0.26682 Eigenvalues --- 0.27931 0.29256 0.29555 0.30497 0.31130 Eigenvalues --- 0.32887 0.34133 0.34295 0.34600 0.34695 Eigenvalues --- 0.34727 0.34950 0.35065 0.35276 0.35473 Eigenvalues --- 0.35533 0.35570 0.35586 0.35591 0.35649 Eigenvalues --- 0.35827 0.35971 0.36097 0.36363 0.37640 Eigenvalues --- 0.39646 0.39777 0.40362 0.42363 0.42804 Eigenvalues --- 0.43431 0.44225 0.46095 0.46271 0.46647 Eigenvalues --- 0.47110 0.47273 0.47473 0.47951 0.48305 Eigenvalues --- 0.48509 0.49083 0.50443 0.52037 0.52288 Eigenvalues --- 0.53100 0.53964 0.55557 0.59688 0.60400 Eigenvalues --- 0.66201 0.70584 1.30034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.52115998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33923 0.66077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 -0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12505 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.147694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928278 6.666802 2 9 0 -2.010750 10.807660 2.820747 3 9 0 2.349039 9.406380 -0.071937 4 8 0 1.087321 8.425786 4.448305 5 7 0 1.127509 11.186792 5.096723 6 7 0 2.119141 10.907706 5.972508 7 7 0 2.735297 12.582036 4.589417 8 7 0 -0.487342 7.382541 6.488936 9 7 0 3.761452 4.252674 11.999745 10 6 0 3.055849 11.767547 5.628268 11 6 0 1.517446 12.184116 4.282647 12 6 0 -0.104818 10.428553 5.106723 13 6 0 -0.056362 9.192572 4.169300 14 6 0 -1.346824 8.332245 4.367481 15 6 0 -1.354396 7.107828 3.441629 16 6 0 -1.471165 7.876921 5.798359 17 6 0 -2.190551 7.235664 8.031534 18 6 0 -0.870972 7.018652 7.765212 19 6 0 2.981960 4.723759 11.286240 20 6 0 0.123617 6.437368 8.684353 21 6 0 -0.112439 6.380404 10.061761 22 6 0 0.818418 5.817868 10.916931 23 6 0 2.013407 5.306387 10.402795 24 6 0 2.264274 5.366593 9.029845 25 6 0 1.324644 5.928308 8.182139 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168872 9.310360 1.952782 28 6 0 1.266874 9.753467 0.645394 29 6 0 0.295535 10.538315 0.050610 30 6 0 -0.817124 10.888795 0.804689 31 6 0 -0.912046 10.444199 2.109784 32 1 0 4.002367 11.814608 6.147882 33 1 0 0.888598 12.583491 3.500066 34 1 0 0.945327 8.005939 5.317360 35 1 0 -2.208097 8.961245 4.132513 36 1 0 -2.740491 7.011577 8.932618 37 1 0 -1.024782 6.794726 10.475527 38 1 0 0.629678 5.779542 11.983403 39 1 0 3.192104 4.971284 8.633035 40 1 0 1.514363 5.970698 7.116899 41 1 0 1.950871 8.701036 2.384550 42 1 0 0.412455 10.864229 -0.975667 43 1 0 -1.611964 11.500782 0.395473 44 1 0 -0.927158 11.085594 4.823349 45 1 0 -0.254351 10.104961 6.136239 46 1 0 -0.464681 6.500669 3.615424 47 1 0 -2.238517 6.494259 3.627265 48 1 0 -1.365786 7.414809 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233239 4.794381 0.000000 5 N 5.468501 3.895186 5.601522 2.836410 0.000000 6 N 5.941209 5.196114 6.232346 3.089947 1.352118 7 N 7.652957 5.366709 5.653513 4.473271 2.188389 8 N 2.551934 5.244789 7.428730 2.780665 4.361001 9 N 9.344256 12.670444 13.201557 9.032723 10.132688 10 C 7.223312 5.871454 6.210235 4.053984 2.082861 11 C 6.630869 4.059550 5.231612 3.786489 1.345149 12 C 4.113001 3.000331 5.821063 2.421938 1.446947 13 C 4.043254 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875509 2.437282 3.847410 15 C 3.701031 3.808549 5.598564 2.951676 5.053428 16 C 1.736377 4.212666 7.168931 2.944443 4.266222 17 C 1.719250 6.320109 9.538665 5.000036 5.935828 18 C 2.540900 6.332725 8.802875 4.100830 5.337430 19 C 8.190253 11.558787 12.301858 8.003250 9.138923 20 C 3.985956 7.618191 9.510002 4.777722 6.036218 21 C 4.702078 8.696922 10.858510 6.093759 7.020715 22 C 6.074455 9.922218 11.660851 6.979733 7.924375 23 C 6.760551 10.195356 11.253559 6.785590 7.969842 24 C 6.291623 9.296985 9.958388 5.633328 7.115926 25 C 4.977297 7.979814 9.015327 4.498358 6.100025 26 C 5.268104 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032010 4.678479 29 C 7.827861 3.614576 2.348014 4.942613 5.155188 30 C 6.912355 2.344316 3.604249 4.792626 4.721436 31 C 5.598880 1.358205 4.058528 3.679693 3.692293 32 H 8.002558 6.945599 6.871623 4.782277 3.124723 33 H 6.827738 3.467170 4.998613 4.269094 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193697 35 H 2.841843 2.273526 6.216352 3.353538 4.124200 36 H 2.455348 7.231717 10.616987 6.063101 6.863522 37 H 4.426096 8.698932 11.377715 6.591565 7.270085 38 H 6.772664 10.779985 12.705958 7.999359 8.769980 39 H 7.115428 9.742467 9.805987 5.820280 7.443158 40 H 4.917224 7.367465 8.011239 3.651194 5.606997 41 H 6.571763 4.508056 2.586576 2.254011 3.769986 42 H 8.859710 4.504208 2.586969 5.985059 6.122848 43 H 7.344875 2.553704 4.504946 5.759096 5.450234 44 H 4.189995 2.293868 6.125116 3.357583 2.075242 45 H 3.523537 3.817225 6.768094 2.732917 2.039728 46 H 4.200606 4.644568 5.473281 2.609305 5.166146 47 H 3.440345 4.394061 6.573447 3.932696 5.958969 48 H 4.593713 3.479813 4.883604 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414436 6.405336 0.000000 9 N 9.127663 11.195724 7.630029 0.000000 10 C 1.317288 1.358439 5.702914 9.877597 0.000000 11 C 2.201565 1.317425 5.651727 11.291455 2.085883 12 C 2.434166 3.601575 3.366753 10.030118 3.471991 13 C 3.305459 4.411159 2.973663 10.014698 4.294757 14 C 4.606737 5.896922 2.478148 10.049320 5.724894 15 C 5.736713 6.928922 3.180146 10.371362 6.778247 16 C 4.701732 6.426038 1.299698 8.886655 5.971579 17 C 6.024693 8.043372 2.302629 7.750565 7.337463 18 C 5.222960 7.351333 1.381473 6.858663 6.522151 19 C 8.198866 10.327672 6.489939 1.156987 9.035102 20 C 5.596440 7.832389 2.467079 5.385031 6.807970 21 C 6.496030 8.747364 3.729599 4.825976 7.662586 22 C 7.214268 9.458638 4.874460 3.504820 8.268902 23 C 7.142366 9.340854 5.087480 2.591568 8.101196 24 C 6.330269 8.485392 4.253429 3.507516 7.291744 25 C 5.505279 7.692183 2.874895 4.829069 6.604244 26 C 4.049406 4.385671 4.434310 11.357795 4.680798 27 C 4.428625 4.484350 5.199637 11.543099 4.807041 28 C 5.516952 5.070738 6.545651 12.860907 5.664448 29 C 6.207323 5.543465 7.212756 13.939286 6.343549 30 C 5.943766 5.459938 6.686796 13.796041 6.248122 31 C 4.931893 4.901228 5.360139 12.569323 5.465818 32 H 2.097562 2.150169 6.317992 9.564789 1.080791 33 H 3.230396 2.144058 6.154384 12.243380 3.145152 34 H 3.198016 4.967349 1.952884 8.165281 4.324426 35 H 5.089134 6.144594 3.317534 10.940726 6.149938 36 H 6.896238 8.937430 3.344529 7.700265 8.193628 37 H 6.861344 9.070691 4.065375 5.629681 8.054590 38 H 8.040363 10.265407 5.831510 3.484193 9.062574 39 H 6.593236 8.630357 4.893838 3.489311 7.432118 40 H 5.103865 7.182523 2.528728 5.642978 6.180264 41 H 4.215584 4.531989 4.952706 10.747935 4.598496 42 H 7.154845 6.270297 8.285656 14.942884 7.170458 43 H 6.736186 6.136526 7.440092 14.699245 7.017249 44 H 3.260697 3.963286 4.084143 10.962323 4.120351 45 H 2.510911 4.179300 2.755041 9.206337 3.738937 46 H 5.626184 6.940572 3.005874 9.654559 6.647230 47 H 6.630827 7.919949 3.470565 10.541478 7.735754 48 H 6.094848 6.952465 4.187732 11.337917 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975919 2.527140 1.506715 2.481796 17 C 7.231223 4.806178 4.827122 3.916586 4.667196 18 C 6.671943 4.391125 4.280199 3.673763 4.351439 19 C 10.336927 8.958755 8.936024 8.923495 9.275003 20 C 7.371763 5.364809 5.292377 4.938435 5.488187 21 C 8.350914 6.398435 6.529360 6.144771 6.774788 22 C 9.221252 7.474577 7.595025 7.342048 7.890834 23 C 9.219834 7.666279 7.631700 7.541351 7.940095 24 C 8.340999 6.828390 6.606691 6.600966 6.881484 25 C 7.374167 5.635046 5.354015 5.240922 5.571441 26 C 3.312536 2.514833 1.525451 2.537103 2.999977 27 C 3.715945 3.580501 2.535355 3.621631 3.665337 28 C 4.381832 4.716008 3.805715 4.764999 4.657187 29 C 4.702326 5.073127 4.347236 5.118542 5.097992 30 C 4.384548 4.384827 3.844026 4.417015 4.640886 31 C 3.694736 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221412 6.626502 7.627089 33 H 1.080455 2.865655 3.583176 4.880842 5.917544 34 H 4.342248 2.648817 1.931197 2.502540 3.100597 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155208 5.767146 5.886467 4.952469 5.664052 37 H 8.594197 6.547907 6.815864 6.306814 7.048574 38 H 10.055265 8.333157 8.554510 8.271948 8.869205 39 H 8.588091 7.286038 6.949586 7.077632 7.224000 40 H 6.829317 5.151216 4.640689 4.617640 4.799005 41 H 3.990298 3.823663 2.730554 3.865594 3.818444 42 H 5.532899 6.119874 5.430001 6.168893 6.061751 43 H 5.036891 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028505 2.501374 3.717409 1.398650 22 C 5.973414 4.403358 3.772169 2.452422 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793468 24 C 5.540555 4.933104 3.762760 2.453493 2.418334 25 C 4.158851 3.753459 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767531 10.307002 6.776829 27 C 4.879857 7.248539 6.572460 10.556403 7.393287 28 C 6.129545 8.535114 7.920947 11.893993 8.770884 29 C 6.575779 8.987952 8.559431 12.933109 9.559751 30 C 5.868210 8.213340 7.964282 12.739844 9.098863 31 C 4.528699 6.855391 6.612104 11.493218 7.768671 32 H 6.751821 7.928878 7.026121 8.816127 7.098809 33 H 5.744774 7.656018 7.228761 11.259754 8.076934 34 H 2.467273 4.218269 3.204006 7.109719 3.804243 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821442 2.743455 2.723896 4.582591 2.157505 38 H 6.860562 5.068654 4.645479 2.670944 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779631 4.020334 2.684836 4.592614 2.146828 41 H 4.903425 7.154517 6.304342 9.804180 6.939061 42 H 7.639337 10.053447 9.635280 13.952136 10.629982 43 H 6.507178 8.765582 8.657460 13.625013 9.866911 44 H 3.397377 5.168228 5.019734 9.875379 6.133309 45 H 2.561047 3.946376 3.543879 8.121179 4.481851 46 H 2.769888 4.798007 4.201680 8.595240 5.103346 47 H 2.685932 4.466494 4.389507 9.436522 5.581851 48 H 3.436699 5.699865 5.407986 10.257078 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040439 9.082087 9.041516 7.941101 6.731927 27 C 8.716763 9.626853 9.388704 8.175453 7.089953 28 C 10.096931 11.008839 10.748985 9.515171 8.452082 29 C 10.847941 11.858877 11.725693 10.547478 9.403881 30 C 10.320637 11.430081 11.458569 10.375110 9.144417 31 C 8.965921 10.097687 10.184763 9.151958 7.891105 32 H 7.860066 8.297123 8.026031 7.273484 6.779153 33 H 9.084944 10.039346 10.093022 9.195355 8.148828 34 H 5.125483 6.013232 5.855768 4.742184 3.559127 35 H 6.797684 8.066533 8.396161 7.543705 6.170772 36 H 2.929164 4.245972 5.260099 5.269070 4.273407 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281434 9.077259 8.707456 7.441550 6.456950 42 H 11.924975 12.925342 12.764092 11.565617 10.443219 43 H 11.041013 12.202596 12.315045 11.278558 10.015403 44 H 7.088268 8.241828 8.554319 7.783753 6.553600 45 H 5.413149 6.510378 6.809738 6.096602 4.911553 46 H 6.457073 7.444768 7.323634 6.168409 4.938032 47 H 6.777604 7.933574 8.086885 7.122825 5.810619 48 H 7.837585 8.941632 8.944112 7.835835 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481404 7.248879 7.254952 33 H 3.143350 3.631257 4.037485 4.053791 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336633 9.153017 10.518428 11.155115 10.503791 38 H 10.057337 10.647571 12.031149 12.851036 12.375837 39 H 8.167631 8.218688 9.506745 10.632026 10.600653 40 H 5.917641 6.159612 7.500064 8.501830 8.334717 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489796 5.708506 6.125770 5.418167 46 H 3.319376 3.650649 4.732869 5.439523 5.223035 47 H 4.010417 4.727010 5.639304 5.963914 5.412877 48 H 2.673591 3.195735 3.931869 4.243831 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953909 4.925420 0.000000 35 H 2.823178 7.125535 4.807305 3.501508 0.000000 36 H 7.853481 8.734414 8.586567 5.257766 5.208230 37 H 9.127815 8.318651 9.264333 5.652880 6.806457 38 H 11.028340 9.047119 10.877857 7.035098 8.933794 39 H 9.452494 7.325544 9.465686 5.025021 8.083110 40 H 7.139389 6.424986 7.563207 2.775671 5.630865 41 H 3.363095 5.297701 4.176872 3.177366 4.518861 42 H 3.383894 8.033408 4.818170 6.932242 6.048318 43 H 2.131928 8.044216 4.130807 6.555810 4.557422 44 H 2.788378 5.156167 2.700322 3.637928 2.575057 45 H 4.093896 4.587229 3.794582 2.552583 3.023264 46 H 4.244823 7.389574 6.232608 2.674051 3.059627 47 H 4.434445 8.579526 6.846443 3.908768 2.518377 48 H 3.076385 7.890701 5.746285 3.772769 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317596 0.000000 38 H 4.709909 2.457952 0.000000 39 H 6.280783 4.949933 4.294679 0.000000 40 H 4.741735 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829067 10.120210 7.382091 5.480913 42 H 11.088648 12.237498 13.922598 11.609497 9.521055 43 H 9.711301 11.139983 13.116313 11.557285 9.248423 44 H 6.063982 7.097055 9.046784 8.298603 6.114210 45 H 4.854859 5.511864 7.326669 6.668334 4.602410 46 H 5.806280 6.889208 8.469989 6.394334 4.056822 47 H 5.354099 6.961475 8.863544 7.541143 5.151288 48 H 6.693234 8.111952 9.929905 8.103362 5.716796 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491641 6.394384 6.056854 4.763875 4.403370 47 H 4.895424 6.878319 5.991855 4.922463 4.823799 48 H 3.557343 5.139910 4.555425 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934738038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3277 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000095 -0.000000433 -0.000000502 2 9 0.000000149 0.000000089 -0.000000044 3 9 0.000000645 0.000000826 0.000000318 4 8 0.000000149 0.000000185 0.000000090 5 7 -0.000000151 0.000000278 0.000000384 6 7 -0.000000313 0.000000076 0.000000493 7 7 -0.000000251 0.000000421 0.000000655 8 7 -0.000000038 -0.000000208 -0.000000199 9 7 -0.000000470 -0.000000417 -0.000000138 10 6 -0.000000310 0.000000145 0.000000840 11 6 -0.000000370 0.000000092 0.000000593 12 6 -0.000000124 0.000000002 0.000000134 13 6 0.000000080 0.000000175 0.000000021 14 6 0.000000184 0.000000003 -0.000000221 15 6 0.000000348 0.000000065 -0.000000396 16 6 -0.000000056 -0.000000194 -0.000000344 17 6 -0.000000081 -0.000000553 -0.000000539 18 6 -0.000000176 -0.000000429 -0.000000163 19 6 -0.000000133 -0.000000590 0.000000091 20 6 -0.000000225 -0.000000368 -0.000000402 21 6 -0.000000369 -0.000000616 -0.000000314 22 6 -0.000000493 -0.000000582 -0.000000223 23 6 -0.000000428 -0.000000359 -0.000000277 24 6 -0.000000181 -0.000000204 -0.000000261 25 6 -0.000000065 -0.000000228 -0.000000147 26 6 0.000000246 0.000000292 0.000000072 27 6 0.000000330 0.000000488 0.000000244 28 6 0.000000455 0.000000656 0.000000319 29 6 0.000000491 0.000000646 0.000000185 30 6 0.000000330 0.000000454 0.000000178 31 6 0.000000237 0.000000263 0.000000120 32 1 -0.000000354 0.000000273 0.000000851 33 1 -0.000000079 0.000000292 0.000000596 34 1 0.000000084 0.000000072 -0.000000007 35 1 0.000000119 -0.000000083 -0.000000250 36 1 -0.000000295 -0.000000691 -0.000000553 37 1 -0.000000478 -0.000000708 -0.000000350 38 1 -0.000000551 -0.000000740 -0.000000268 39 1 -0.000000042 -0.000000124 -0.000000069 40 1 0.000000040 -0.000000096 -0.000000148 41 1 0.000000358 0.000000521 0.000000210 42 1 0.000000578 0.000000774 0.000000277 43 1 0.000000342 0.000000423 0.000000109 44 1 -0.000000143 -0.000000070 0.000000176 45 1 -0.000000226 -0.000000133 0.000000092 46 1 0.000000426 0.000000146 -0.000000336 47 1 0.000000422 -0.000000024 -0.000000560 48 1 0.000000483 0.000000194 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000259 RMS 0.000000029 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= -3.14D-11 DEPred=-3.15D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00283 0.00339 0.00400 0.00788 Eigenvalues --- 0.00987 0.01035 0.01352 0.01511 0.01652 Eigenvalues --- 0.01823 0.01918 0.02016 0.02121 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02222 0.02226 Eigenvalues --- 0.02235 0.02237 0.02248 0.02264 0.02269 Eigenvalues --- 0.02288 0.02293 0.02307 0.02318 0.02334 Eigenvalues --- 0.02509 0.02532 0.02577 0.03307 0.04313 Eigenvalues --- 0.04713 0.04998 0.05117 0.05451 0.05547 Eigenvalues --- 0.05635 0.05972 0.06599 0.06822 0.06955 Eigenvalues --- 0.07217 0.08311 0.09008 0.09526 0.12675 Eigenvalues --- 0.15378 0.15548 0.15837 0.15944 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16025 0.16039 0.16547 0.17285 0.17562 Eigenvalues --- 0.19162 0.19278 0.21033 0.22030 0.22179 Eigenvalues --- 0.22645 0.23030 0.23215 0.23550 0.23776 Eigenvalues --- 0.24065 0.24643 0.24886 0.24988 0.25036 Eigenvalues --- 0.25120 0.25359 0.25758 0.25857 0.26631 Eigenvalues --- 0.27740 0.29174 0.29556 0.30440 0.31120 Eigenvalues --- 0.32879 0.33993 0.34232 0.34597 0.34667 Eigenvalues --- 0.34727 0.34951 0.35033 0.35247 0.35466 Eigenvalues --- 0.35533 0.35567 0.35589 0.35591 0.35648 Eigenvalues --- 0.35814 0.35963 0.36092 0.36314 0.37555 Eigenvalues --- 0.39563 0.39720 0.40317 0.42394 0.42802 Eigenvalues --- 0.43424 0.44166 0.45909 0.46097 0.46641 Eigenvalues --- 0.47125 0.47264 0.47437 0.47893 0.48254 Eigenvalues --- 0.48445 0.48925 0.50270 0.52026 0.52300 Eigenvalues --- 0.53090 0.53960 0.55562 0.59626 0.60385 Eigenvalues --- 0.65943 0.70691 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.64449778D-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= 2.14839489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00000 -0.00000 1.23100 D6 -0.87996 -0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97661 0.00000 0.00000 -0.00000 -0.00000 -2.97661 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 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0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.256740D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928277 6.666801 2 9 0 -2.010748 10.807662 2.820750 3 9 0 2.349036 9.406378 -0.071939 4 8 0 1.087321 8.425784 4.448304 5 7 0 1.127511 11.186791 5.096723 6 7 0 2.119144 10.907703 5.972505 7 7 0 2.735299 12.582033 4.589415 8 7 0 -0.487343 7.382541 6.488936 9 7 0 3.761453 4.252679 11.999747 10 6 0 3.055852 11.767543 5.628264 11 6 0 1.517447 12.184115 4.282646 12 6 0 -0.104816 10.428552 5.106724 13 6 0 -0.056362 9.192572 4.169300 14 6 0 -1.346824 8.332245 4.367481 15 6 0 -1.354397 7.107829 3.441629 16 6 0 -1.471165 7.876920 5.798358 17 6 0 -2.190552 7.235662 8.031533 18 6 0 -0.870973 7.018651 7.765212 19 6 0 2.981960 4.723763 11.286242 20 6 0 0.123616 6.437368 8.684353 21 6 0 -0.112443 6.380399 10.061761 22 6 0 0.818414 5.817863 10.916931 23 6 0 2.013407 5.306390 10.402796 24 6 0 2.264277 5.366601 9.029846 25 6 0 1.324646 5.928315 8.182140 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168871 9.310359 1.952781 28 6 0 1.266872 9.753466 0.645394 29 6 0 0.295534 10.538316 0.050610 30 6 0 -0.817124 10.888797 0.804690 31 6 0 -0.912046 10.444201 2.109786 32 1 0 4.002371 11.814603 6.147877 33 1 0 0.888598 12.583491 3.500067 34 1 0 0.945328 8.005938 5.317360 35 1 0 -2.208097 8.961246 4.132514 36 1 0 -2.740493 7.011575 8.932617 37 1 0 -1.024789 6.794714 10.475525 38 1 0 0.629672 5.779533 11.983402 39 1 0 3.192109 4.971298 8.633038 40 1 0 1.514368 5.970709 7.116901 41 1 0 1.950869 8.701033 2.384548 42 1 0 0.412453 10.864230 -0.975667 43 1 0 -1.611964 11.500786 0.395476 44 1 0 -0.927156 11.085593 4.823352 45 1 0 -0.254348 10.104959 6.136240 46 1 0 -0.464682 6.500669 3.615423 47 1 0 -2.238519 6.494260 3.627264 48 1 0 -1.365787 7.414810 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416545 0.000000 4 O 4.654315 4.233238 4.794380 0.000000 5 N 5.468503 3.895184 5.601523 2.836410 0.000000 6 N 5.941212 5.196113 6.232346 3.089947 1.352118 7 N 7.652960 5.366706 5.653512 4.473271 2.188389 8 N 2.551934 5.244789 7.428731 2.780666 4.361001 9 N 9.344257 12.670442 13.201558 9.032723 10.132685 10 C 7.223315 5.871452 6.210234 4.053983 2.082861 11 C 6.630870 4.059547 5.231613 3.786489 1.345149 12 C 4.113002 3.000330 5.821063 2.421938 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701030 3.808550 5.598563 2.951676 5.053428 16 C 1.736377 4.212666 7.168931 2.944443 4.266222 17 C 1.719250 6.320109 9.538664 5.000037 5.935830 18 C 2.540900 6.332724 8.802876 4.100831 5.337430 19 C 8.190254 11.558786 12.301859 8.003250 9.138920 20 C 3.985957 7.618191 9.510003 4.777723 6.036217 21 C 4.702078 8.696923 10.858512 6.093762 7.020719 22 C 6.074455 9.922218 11.660854 6.979735 7.924377 23 C 6.760551 10.195354 11.253560 6.785590 7.969840 24 C 6.291624 9.296982 9.958387 5.633326 7.115919 25 C 4.977297 7.979811 9.015326 4.498356 6.100019 26 C 5.268104 2.371569 3.619470 2.356631 3.023596 27 C 6.426086 3.620120 2.345527 2.648917 3.661568 28 C 7.587668 4.072628 1.343918 4.032010 4.678480 29 C 7.827861 3.614576 2.348014 4.942613 5.155187 30 C 6.912355 2.344316 3.604249 4.792626 4.721435 31 C 5.598880 1.358205 4.058528 3.679693 3.692292 32 H 8.002562 6.945597 6.871621 4.782276 3.124724 33 H 6.827738 3.467167 4.998615 4.269095 2.134750 34 H 4.145753 4.777144 5.742488 0.975546 3.193697 35 H 2.841843 2.273527 6.216351 3.353538 4.124200 36 H 2.455348 7.231716 10.616987 6.063102 6.863524 37 H 4.426096 8.698934 11.377719 6.591570 7.270093 38 H 6.772664 10.779986 12.705962 7.999362 8.769985 39 H 7.115429 9.742463 9.805984 5.820276 7.443148 40 H 4.917225 7.367461 8.011236 3.651188 5.606986 41 H 6.571763 4.508056 2.586576 2.254011 3.769987 42 H 8.859709 4.504208 2.586969 5.985059 6.122848 43 H 7.344874 2.553704 4.504946 5.759096 5.450233 44 H 4.189995 2.293868 6.125118 3.357583 2.075242 45 H 3.523540 3.817225 6.768094 2.732916 2.039728 46 H 4.200605 4.644569 5.473280 2.609304 5.166146 47 H 3.440343 4.394063 6.573446 3.932696 5.958969 48 H 4.593711 3.479815 4.883603 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414436 6.405336 0.000000 9 N 9.127659 11.195721 7.630029 0.000000 10 C 1.317288 1.358439 5.702915 9.877594 0.000000 11 C 2.201565 1.317425 5.651726 11.291452 2.085883 12 C 2.434165 3.601575 3.366752 10.030115 3.471991 13 C 3.305458 4.411158 2.973663 10.014697 4.294756 14 C 4.606737 5.896922 2.478148 10.049320 5.724894 15 C 5.736713 6.928921 3.180147 10.371364 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024696 8.043375 2.302629 7.750566 7.337466 18 C 5.222961 7.351334 1.381473 6.858663 6.522153 19 C 8.198863 10.327669 6.489939 1.156987 9.035099 20 C 5.596441 7.832389 2.467079 5.385031 6.807970 21 C 6.496036 8.747370 3.729600 4.825977 7.662592 22 C 7.214272 9.458642 4.874460 3.504821 8.268907 23 C 7.142364 9.340852 5.087480 2.591568 8.101194 24 C 6.330261 8.485385 4.253428 3.507516 7.291736 25 C 5.505271 7.692177 2.874894 4.829069 6.604237 26 C 4.049405 4.385669 4.434310 11.357794 4.680796 27 C 4.428624 4.484349 5.199638 11.543099 4.807040 28 C 5.516951 5.070737 6.545651 12.860907 5.664446 29 C 6.207322 5.543463 7.212756 13.939286 6.343546 30 C 5.943765 5.459935 6.686796 13.796040 6.248120 31 C 4.931891 4.901225 5.360139 12.569322 5.465816 32 H 2.097562 2.150169 6.317993 9.564786 1.080792 33 H 3.230396 2.144058 6.154383 12.243377 3.145152 34 H 3.198016 4.967349 1.952885 8.165281 4.324425 35 H 5.089134 6.144593 3.317534 10.940726 6.149938 36 H 6.896242 8.937433 3.344529 7.700266 8.193632 37 H 6.861354 9.070701 4.065376 5.629681 8.054601 38 H 8.040369 10.265414 5.831511 3.484193 9.062583 39 H 6.593224 8.630346 4.893837 3.489311 7.432105 40 H 5.103852 7.182511 2.528727 5.642978 6.180251 41 H 4.215583 4.531989 4.952706 10.747935 4.598496 42 H 7.154843 6.270294 8.285656 14.942884 7.170456 43 H 6.736184 6.136523 7.440092 14.699244 7.017246 44 H 3.260697 3.963286 4.084140 10.962318 4.120352 45 H 2.510911 4.179300 2.755039 9.206332 3.738937 46 H 5.626184 6.940571 3.005875 9.654561 6.647229 47 H 6.630827 7.919948 3.470565 10.541480 7.735754 48 H 6.094848 6.952464 4.187733 11.337919 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975919 2.527141 1.506715 2.481796 17 C 7.231224 4.806178 4.827122 3.916586 4.667196 18 C 6.671943 4.391125 4.280199 3.673764 4.351439 19 C 10.336924 8.958752 8.936024 8.923496 9.275005 20 C 7.371763 5.364808 5.292376 4.938435 5.488187 21 C 8.350918 6.398436 6.529361 6.144772 6.774788 22 C 9.221255 7.474578 7.595026 7.342048 7.890835 23 C 9.219832 7.666276 7.631699 7.541351 7.940097 24 C 8.340992 6.828384 6.606688 6.600966 6.881486 25 C 7.374161 5.635040 5.354012 5.240921 5.571443 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621631 3.665337 28 C 4.381831 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073127 4.347236 5.118541 5.097992 30 C 4.384546 4.384827 3.844026 4.417015 4.640887 31 C 3.694734 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583176 4.880841 5.917543 34 H 4.342248 2.648816 1.931197 2.502540 3.100597 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155210 5.767147 5.886467 4.952469 5.664051 37 H 8.594205 6.547912 6.815868 6.306815 7.048573 38 H 10.055270 8.333160 8.554512 8.271949 8.869205 39 H 8.588081 7.286030 6.949582 7.077631 7.224003 40 H 6.829306 5.151207 4.640684 4.617639 4.799009 41 H 3.990299 3.823664 2.730554 3.865593 3.818443 42 H 5.532898 6.119875 5.430001 6.168893 6.061750 43 H 5.036889 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183940 2.822209 4.232529 45 H 3.301205 1.089483 2.177269 2.732129 4.177778 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453493 2.418334 25 C 4.158850 3.753459 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767532 10.307002 6.776829 27 C 4.879857 7.248539 6.572461 10.556403 7.393288 28 C 6.129545 8.535114 7.920947 11.893994 8.770884 29 C 6.575778 8.987952 8.559431 12.933110 9.559751 30 C 5.868210 8.213340 7.964282 12.739843 9.098862 31 C 4.528699 6.855391 6.612104 11.493217 7.768670 32 H 6.751823 7.928882 7.026124 8.816125 7.098811 33 H 5.744774 7.656019 7.228761 11.259752 8.076933 34 H 2.467274 4.218270 3.204007 7.109719 3.804243 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743454 2.723896 4.582591 2.157505 38 H 6.860562 5.068653 4.645479 2.670945 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779630 4.020335 2.684836 4.592614 2.146828 41 H 4.903425 7.154517 6.304343 9.804181 6.939062 42 H 7.639336 10.053447 9.635280 13.952137 10.629982 43 H 6.507178 8.765581 8.657460 13.625012 9.866910 44 H 3.397376 5.168227 5.019733 9.875375 6.133307 45 H 2.561047 3.946377 3.543878 8.121175 4.481848 46 H 2.769888 4.798006 4.201681 8.595242 5.103347 47 H 2.685932 4.466493 4.389507 9.436524 5.581851 48 H 3.436699 5.699865 5.407986 10.257080 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040441 9.082088 9.041515 7.941099 6.731925 27 C 8.716765 9.626855 9.388704 8.175451 7.089951 28 C 10.096933 11.008841 10.748986 9.515169 8.452080 29 C 10.847942 11.858879 11.725693 10.547477 9.403880 30 C 10.320639 11.430082 11.458569 10.375108 9.144415 31 C 8.965922 10.097688 10.184763 9.151955 7.891102 32 H 7.860074 8.297130 8.026030 7.273476 6.779146 33 H 9.084947 10.039348 10.093020 9.195349 8.148822 34 H 5.125485 6.013234 5.855768 4.742181 3.559124 35 H 6.797684 8.066533 8.396160 7.543704 6.170771 36 H 2.929163 4.245971 5.260100 5.269072 4.273409 37 H 1.084082 2.132247 3.383938 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281437 9.077262 8.707457 7.441549 6.456949 42 H 11.924977 12.925344 12.764093 11.565616 10.443217 43 H 11.041014 12.202597 12.315044 11.278556 10.015400 44 H 7.088268 8.241827 8.554315 7.783747 6.553593 45 H 5.413151 6.510378 6.809734 6.096595 4.911546 46 H 6.457074 7.444769 7.323636 6.168412 4.938035 47 H 6.777603 7.933574 8.086886 7.122828 5.810622 48 H 7.837586 8.941633 8.944114 7.835837 6.553233 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647902 6.481401 7.248877 7.254949 33 H 3.143350 3.631259 4.037486 4.053791 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089580 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336637 9.153021 10.518432 11.155118 10.503794 38 H 10.057339 10.647574 12.031152 12.851038 12.375839 39 H 8.167627 8.218685 9.506742 10.632023 10.600650 40 H 5.917637 6.159608 7.500061 8.501826 8.334713 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319376 3.650648 4.732869 5.439523 5.223036 47 H 4.010417 4.727009 5.639303 5.963914 5.412878 48 H 2.673591 3.195734 3.931868 4.243831 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953908 4.925420 0.000000 35 H 2.823178 7.125535 4.807303 3.501508 0.000000 36 H 7.853481 8.734419 8.586567 5.257767 5.208229 37 H 9.127818 8.318664 9.264340 5.652884 6.806458 38 H 11.028342 9.047129 10.877861 7.035101 8.933794 39 H 9.452491 7.325530 9.465677 5.025017 8.083108 40 H 7.139385 6.424972 7.563198 2.775664 5.630864 41 H 3.363095 5.297699 4.176875 3.177366 4.518860 42 H 3.383894 8.033405 4.818171 6.932242 6.048317 43 H 2.131928 8.044213 4.130805 6.555810 4.557421 44 H 2.788378 5.156168 2.700323 3.637928 2.575057 45 H 4.093896 4.587230 3.794582 2.552582 3.023265 46 H 4.244823 7.389573 6.232607 2.674051 3.059627 47 H 4.434445 8.579525 6.846442 3.908768 2.518377 48 H 3.076386 7.890700 5.746285 3.772769 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317593 0.000000 38 H 4.709908 2.457952 0.000000 39 H 6.280784 4.949933 4.294679 0.000000 40 H 4.741737 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829072 10.120214 7.382088 5.480909 42 H 11.088648 12.237501 13.922601 11.609494 9.521052 43 H 9.711301 11.139986 13.116314 11.557282 9.248419 44 H 6.063981 7.097058 9.046785 8.298594 6.114201 45 H 4.854860 5.511869 7.326671 6.668324 4.602399 46 H 5.806280 6.889208 8.469989 6.394338 4.056827 47 H 5.354097 6.961472 8.863543 7.541147 5.151294 48 H 6.693233 8.111951 9.929905 8.103365 5.716798 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499715 0.000000 45 H 4.572655 7.183337 6.061998 1.771437 0.000000 46 H 3.491639 6.394384 6.056854 4.763875 4.403369 47 H 4.895423 6.878319 5.991855 4.922463 4.823799 48 H 3.557342 5.139910 4.555426 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935420796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3454 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 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 -0.000000015 -0.000000465 -0.000000480 2 9 0.000000138 0.000000077 -0.000000055 3 9 0.000000637 0.000000851 0.000000338 4 8 0.000000098 0.000000196 0.000000117 5 7 0.000000009 0.000000173 0.000000410 6 7 -0.000000511 0.000000223 0.000000323 7 7 -0.000000167 0.000000558 0.000000609 8 7 0.000000063 -0.000000204 -0.000000302 9 7 -0.000000453 -0.000000457 -0.000000122 10 6 -0.000000281 0.000000025 0.000000987 11 6 -0.000000506 -0.000000051 0.000000658 12 6 -0.000000047 0.000000091 0.000000186 13 6 0.000000119 0.000000150 -0.000000022 14 6 0.000000141 -0.000000027 -0.000000217 15 6 0.000000378 0.000000069 -0.000000390 16 6 -0.000000118 -0.000000166 -0.000000364 17 6 -0.000000207 -0.000000519 -0.000000470 18 6 -0.000000208 -0.000000415 -0.000000185 19 6 -0.000000258 -0.000000497 -0.000000019 20 6 -0.000000199 -0.000000380 -0.000000343 21 6 -0.000000364 -0.000000538 -0.000000294 22 6 -0.000000435 -0.000000560 -0.000000208 23 6 -0.000000359 -0.000000403 -0.000000242 24 6 -0.000000145 -0.000000288 -0.000000184 25 6 -0.000000108 -0.000000267 -0.000000173 26 6 0.000000266 0.000000293 0.000000041 27 6 0.000000268 0.000000529 0.000000289 28 6 0.000000509 0.000000619 0.000000300 29 6 0.000000474 0.000000652 0.000000192 30 6 0.000000291 0.000000444 0.000000180 31 6 0.000000276 0.000000230 0.000000159 32 1 -0.000000342 0.000000297 0.000000849 33 1 -0.000000075 0.000000294 0.000000559 34 1 0.000000081 0.000000092 -0.000000014 35 1 0.000000139 -0.000000101 -0.000000256 36 1 -0.000000285 -0.000000696 -0.000000563 37 1 -0.000000452 -0.000000706 -0.000000370 38 1 -0.000000540 -0.000000738 -0.000000281 39 1 -0.000000068 -0.000000131 -0.000000060 40 1 0.000000026 -0.000000101 -0.000000165 41 1 0.000000366 0.000000531 0.000000206 42 1 0.000000584 0.000000775 0.000000264 43 1 0.000000346 0.000000420 0.000000097 44 1 -0.000000137 -0.000000067 0.000000160 45 1 -0.000000242 -0.000000140 0.000000080 46 1 0.000000413 0.000000147 -0.000000338 47 1 0.000000419 -0.000000020 -0.000000558 48 1 0.000000482 0.000000202 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 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 0.000000218 RMS 0.000000057 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 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00289 0.00339 0.00479 0.00788 Eigenvalues --- 0.01011 0.01050 0.01352 0.01538 0.01656 Eigenvalues --- 0.01823 0.01921 0.02020 0.02121 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02222 0.02226 Eigenvalues --- 0.02236 0.02238 0.02249 0.02264 0.02272 Eigenvalues --- 0.02291 0.02294 0.02307 0.02321 0.02334 Eigenvalues --- 0.02509 0.02535 0.02581 0.03300 0.04334 Eigenvalues --- 0.04719 0.04977 0.05117 0.05460 0.05539 Eigenvalues --- 0.05634 0.05974 0.06597 0.06832 0.06953 Eigenvalues --- 0.07232 0.08310 0.09012 0.09534 0.12682 Eigenvalues --- 0.15324 0.15563 0.15824 0.15939 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16026 0.16038 0.16533 0.17227 0.17557 Eigenvalues --- 0.19183 0.19258 0.21046 0.22029 0.22226 Eigenvalues --- 0.22682 0.23042 0.23237 0.23554 0.23776 Eigenvalues --- 0.24070 0.24643 0.24876 0.24988 0.25036 Eigenvalues --- 0.25120 0.25373 0.25749 0.25860 0.26707 Eigenvalues --- 0.27763 0.29153 0.29555 0.30462 0.31119 Eigenvalues --- 0.32877 0.33992 0.34250 0.34595 0.34672 Eigenvalues --- 0.34727 0.34951 0.35037 0.35253 0.35467 Eigenvalues --- 0.35533 0.35568 0.35587 0.35596 0.35647 Eigenvalues --- 0.35805 0.35968 0.36093 0.36302 0.37550 Eigenvalues --- 0.39576 0.39708 0.40344 0.42413 0.42805 Eigenvalues --- 0.43429 0.44170 0.46046 0.46101 0.46641 Eigenvalues --- 0.47161 0.47267 0.47436 0.47918 0.48267 Eigenvalues --- 0.48452 0.48956 0.50314 0.52029 0.52297 Eigenvalues --- 0.53094 0.53950 0.55570 0.59641 0.60216 Eigenvalues --- 0.65984 0.70011 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.30725421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14511599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.752820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973879 7.928292 6.666807 2 9 0 -2.010756 10.807646 2.820739 3 9 0 2.349050 9.406390 -0.071931 4 8 0 1.087324 8.425795 4.448310 5 7 0 1.127498 11.186801 5.096724 6 7 0 2.119124 10.907723 5.972518 7 7 0 2.735283 12.582052 4.589427 8 7 0 -0.487340 7.382538 6.488935 9 7 0 3.761445 4.252643 11.999734 10 6 0 3.055831 11.767567 5.628283 11 6 0 1.517437 12.184124 4.282648 12 6 0 -0.104826 10.428558 5.106720 13 6 0 -0.056362 9.192576 4.169300 14 6 0 -1.346820 8.332242 4.367480 15 6 0 -1.354383 7.107822 3.441632 16 6 0 -1.471161 7.876922 5.798359 17 6 0 -2.190544 7.235679 8.031539 18 6 0 -0.870968 7.018657 7.765213 19 6 0 2.981955 4.723735 11.286232 20 6 0 0.123620 6.437368 8.684352 21 6 0 -0.112419 6.380437 10.061765 22 6 0 0.818436 5.817893 10.916933 23 6 0 2.013405 5.306372 10.402789 24 6 0 2.264255 5.366546 9.029834 25 6 0 1.324627 5.928269 8.182131 26 6 0 0.058728 9.653789 2.719804 27 6 0 1.168878 9.310366 1.952785 28 6 0 1.266881 9.753470 0.645397 29 6 0 0.295538 10.538310 0.050608 30 6 0 -0.817125 10.888784 0.804683 31 6 0 -0.912048 10.444191 2.109779 32 1 0 4.002344 11.814635 6.147905 33 1 0 0.888593 12.583493 3.500060 34 1 0 0.945330 8.005947 5.317364 35 1 0 -2.208096 8.961237 4.132508 36 1 0 -2.740482 7.011598 8.932626 37 1 0 -1.024746 6.794790 10.475534 38 1 0 0.629710 5.779592 11.983408 39 1 0 3.192069 4.971206 8.633020 40 1 0 1.514332 5.970634 7.116887 41 1 0 1.950880 8.701048 2.384557 42 1 0 0.412458 10.864223 -0.975670 43 1 0 -1.611969 11.500765 0.395464 44 1 0 -0.927166 11.085596 4.823338 45 1 0 -0.254364 10.104969 6.136235 46 1 0 -0.464665 6.500668 3.615432 47 1 0 -2.238502 6.494250 3.627266 48 1 0 -1.365771 7.414800 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900054 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654311 4.233238 4.794381 0.000000 5 N 5.468486 3.895190 5.601522 2.836408 0.000000 6 N 5.941189 5.196117 6.232353 3.089950 1.352118 7 N 7.652941 5.366717 5.653517 4.473271 2.188389 8 N 2.551934 5.244790 7.428730 2.780665 4.361005 9 N 9.344255 12.670451 13.201555 9.032726 10.132709 10 C 7.223293 5.871461 6.210244 4.053985 2.082861 11 C 6.630855 4.059558 5.231610 3.786486 1.345149 12 C 4.112988 3.000331 5.821061 2.421938 1.446947 13 C 4.043249 2.871711 4.880549 1.404926 2.497714 14 C 2.845593 2.993467 5.875510 2.437282 3.847409 15 C 3.701040 3.808547 5.598567 2.951675 5.053428 16 C 1.736376 4.212663 7.168932 2.944442 4.266219 17 C 1.719250 6.320104 9.538664 5.000033 5.935816 18 C 2.540899 6.332723 8.802875 4.100828 5.337427 19 C 8.190253 11.558794 12.301857 8.003253 9.138941 20 C 3.985956 7.618192 9.510001 4.777721 6.036221 21 C 4.702079 8.696914 10.858499 6.093746 7.020695 22 C 6.074455 9.922214 11.660841 6.979723 7.924363 23 C 6.760549 10.195360 11.253557 6.785591 7.969856 24 C 6.291621 9.296997 9.958396 5.633341 7.115964 25 C 4.977294 7.979826 9.015336 4.498374 6.100062 26 C 5.268100 2.371569 3.619470 2.356631 3.023598 27 C 6.426085 3.620119 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032011 4.678480 29 C 7.827859 3.614576 2.348014 4.942614 5.155190 30 C 6.912351 2.344316 3.604249 4.792626 4.721440 31 C 5.598874 1.358205 4.058528 3.679693 3.692297 32 H 8.002538 6.945605 6.871636 4.782280 3.124724 33 H 6.827728 3.467179 4.998604 4.269089 2.134750 34 H 4.145748 4.777144 5.742488 0.975546 3.193697 35 H 2.841843 2.273523 6.216352 3.353538 4.124201 36 H 2.455349 7.231712 10.616987 6.063097 6.863508 37 H 4.426099 8.698915 11.377696 6.591543 7.270042 38 H 6.772666 10.779976 12.705942 7.999344 8.769955 39 H 7.115425 9.742486 9.806003 5.820304 7.443216 40 H 4.917219 7.367484 8.011259 3.651227 5.607058 41 H 6.571763 4.508056 2.586576 2.254012 3.769984 42 H 8.859708 4.504208 2.586969 5.985059 6.122851 43 H 7.344870 2.553704 4.504946 5.759096 5.450239 44 H 4.189985 2.293867 6.125111 3.357582 2.075242 45 H 3.523519 3.817222 6.768094 2.732919 2.039727 46 H 4.200614 4.644566 5.473285 2.609305 5.166145 47 H 3.440359 4.394058 6.573450 3.932696 5.958968 48 H 4.593721 3.479811 4.883607 3.355280 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405338 0.000000 9 N 9.127686 11.195746 7.630028 0.000000 10 C 1.317288 1.358439 5.702916 9.877620 0.000000 11 C 2.201565 1.317425 5.651730 11.291475 2.085883 12 C 2.434165 3.601575 3.366760 10.030137 3.471991 13 C 3.305460 4.411160 2.973665 10.014704 4.294759 14 C 4.606737 5.896924 2.478147 10.049319 5.724895 15 C 5.736714 6.928924 3.180140 10.371349 6.778248 16 C 4.701727 6.426035 1.299698 8.886655 5.971574 17 C 6.024676 8.043358 2.302629 7.750564 7.337445 18 C 5.222953 7.351328 1.381473 6.858663 6.522144 19 C 8.198887 10.327690 6.489939 1.156987 9.035121 20 C 5.596442 7.832390 2.467079 5.385031 6.807969 21 C 6.496002 8.747337 3.729596 4.825977 7.662554 22 C 7.214250 9.458619 4.874457 3.504821 8.268880 23 C 7.142381 9.340867 5.087479 2.591568 8.101210 24 C 6.330315 8.485435 4.253430 3.507516 7.291791 25 C 5.505322 7.692223 2.874897 4.829069 6.604287 26 C 4.049411 4.385676 4.434311 11.357799 4.680804 27 C 4.428631 4.484354 5.199638 11.543100 4.807048 28 C 5.516959 5.070744 6.545651 12.860908 5.664458 29 C 6.207331 5.543475 7.212756 13.939288 6.343560 30 C 5.943773 5.459949 6.686796 13.796045 6.248133 31 C 4.931898 4.901237 5.360140 12.569329 5.465826 32 H 2.097562 2.150169 6.317994 9.564814 1.080792 33 H 3.230396 2.144058 6.154387 12.243398 3.145153 34 H 3.198019 4.967349 1.952884 8.165284 4.324428 35 H 5.089133 6.144596 3.317535 10.940728 6.149939 36 H 6.896217 8.937412 3.344529 7.700262 8.193606 37 H 6.861289 9.070637 4.065369 5.629682 8.054530 38 H 8.040328 10.265371 5.831507 3.484193 9.062534 39 H 6.593309 8.630427 4.893841 3.489311 7.432196 40 H 5.103940 7.182591 2.528733 5.642979 6.180339 41 H 4.215588 4.531989 4.952706 10.747934 4.598501 42 H 7.154853 6.270307 8.285655 14.942886 7.170470 43 H 6.736193 6.136538 7.440092 14.699250 7.017260 44 H 3.260696 3.963285 4.084152 10.962344 4.120350 45 H 2.510909 4.179299 2.755051 9.206360 3.738935 46 H 5.626185 6.940574 3.005866 9.654541 6.647232 47 H 6.630827 7.919951 3.470558 10.541461 7.735755 48 H 6.094850 6.952468 4.187726 11.337903 6.996747 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457205 2.975918 2.527140 1.506715 2.481796 17 C 7.231211 4.806170 4.827119 3.916587 4.667201 18 C 6.671940 4.391126 4.280198 3.673763 4.351436 19 C 10.336944 8.958772 8.936030 8.923494 9.274991 20 C 7.371766 5.364816 5.292378 4.938434 5.488180 21 C 8.350893 6.398423 6.529350 6.144767 6.774786 22 C 9.221239 7.474572 7.595019 7.342045 7.890829 23 C 9.219847 7.666293 7.631704 7.541350 7.940084 24 C 8.341037 6.828422 6.606706 6.600967 6.881467 25 C 7.374203 5.635077 5.354030 5.240923 5.571424 26 C 3.312538 2.514833 1.525451 2.537103 2.999978 27 C 3.715944 3.580500 2.535355 3.621632 3.665339 28 C 4.381832 4.716007 3.805715 4.765000 4.657189 29 C 4.702330 5.073126 4.347236 5.118541 5.097993 30 C 4.384555 4.384826 3.844025 4.417014 4.640886 31 C 3.694742 3.103789 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221414 6.626503 7.627092 33 H 1.080455 2.865655 3.583174 4.880843 5.917544 34 H 4.342247 2.648820 1.931198 2.502539 3.100593 35 H 4.928401 2.743331 2.164447 1.092082 2.154363 36 H 8.155195 5.767137 5.886463 4.952470 5.664058 37 H 8.594152 6.547877 6.815844 6.306807 7.048577 38 H 10.055237 8.333143 8.554498 8.271943 8.869203 39 H 8.588150 7.286083 6.949609 7.077635 7.223979 40 H 6.829376 5.151266 4.640717 4.617643 4.798982 41 H 3.990294 3.823662 2.730554 3.865595 3.818447 42 H 5.532904 6.119873 5.430001 6.168893 6.061751 43 H 5.036900 5.061328 4.689295 5.087903 5.351957 44 H 2.734080 1.090068 2.183940 2.822211 4.232530 45 H 3.301204 1.089484 2.177270 2.732127 4.177777 46 H 6.056037 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246038 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607392 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718292 3.028508 2.501374 3.717409 1.398649 22 C 5.973413 4.403359 3.772169 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540555 4.933101 3.762759 2.453494 2.418333 25 C 4.158852 3.753455 2.486644 3.719285 1.397793 26 C 3.869795 6.254679 5.767530 10.307006 6.776829 27 C 4.879857 7.248538 6.572460 10.556404 7.393286 28 C 6.129545 8.535113 7.920946 11.893994 8.770883 29 C 6.575778 8.987950 8.559429 12.933112 9.559751 30 C 5.868209 8.213337 7.964281 12.739848 9.098862 31 C 4.528697 6.855388 6.612103 11.493223 7.768671 32 H 6.751817 7.928858 7.026113 8.816148 7.098808 33 H 5.744774 7.656011 7.228760 11.259770 8.076937 34 H 2.467272 4.218265 3.204004 7.109721 3.804242 35 H 2.119875 4.263837 4.331060 9.801470 5.703166 36 H 3.490501 1.079167 2.204084 6.596974 2.931631 37 H 4.821438 2.743461 2.723895 4.582592 2.157505 38 H 6.860560 5.068657 4.645480 2.670945 3.401847 39 H 6.182573 5.870446 4.631783 2.672999 3.401124 40 H 3.779633 4.020328 2.684834 4.592615 2.146828 41 H 4.903427 7.154517 6.304342 9.804180 6.939060 42 H 7.639336 10.053446 9.635279 13.952138 10.629981 43 H 6.507176 8.765578 8.657458 13.625018 9.866911 44 H 3.397379 5.168224 5.019739 9.875399 6.133319 45 H 2.561045 3.946365 3.543881 8.121201 4.481860 46 H 2.769888 4.798010 4.201676 8.595223 5.103336 47 H 2.685933 4.466502 4.389506 9.436506 5.581843 48 H 3.436698 5.699869 5.407984 10.257066 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040430 9.082080 9.041518 7.941113 6.731939 27 C 8.716752 9.626844 9.388704 8.175463 7.089964 28 C 10.096921 11.008829 10.748985 9.515180 8.452092 29 C 10.847931 11.858869 11.725694 10.547488 9.403891 30 C 10.320628 11.430074 11.458572 10.375121 9.144427 31 C 8.965912 10.097681 10.184766 9.151969 7.891116 32 H 7.860031 8.297097 8.026045 7.273536 6.779200 33 H 9.084926 10.039336 10.093035 9.195388 8.148859 34 H 5.125471 6.013223 5.855769 4.742197 3.559143 35 H 6.797682 8.066531 8.396162 7.543708 6.170775 36 H 2.929170 4.245975 5.260097 5.269064 4.273401 37 H 1.084082 2.132248 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281422 9.077249 8.707455 7.441560 6.456962 42 H 11.924965 12.925334 12.764093 11.565627 10.443228 43 H 11.041005 12.202591 12.315048 11.278569 10.015413 44 H 7.088261 8.241827 8.554336 7.783785 6.553631 45 H 5.413139 6.510376 6.809757 6.096639 4.911591 46 H 6.457069 7.444760 7.323619 6.168387 4.938010 47 H 6.777607 7.933572 8.086871 7.122800 5.810595 48 H 7.837582 8.941626 8.944101 7.835818 6.553216 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374965 2.714635 2.388998 1.382009 32 H 5.654488 5.647913 6.481416 7.248893 7.254964 33 H 3.143348 3.631250 4.037479 4.053790 3.612004 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041552 4.089579 36 H 7.308619 8.323798 9.604946 10.027232 9.208438 37 H 8.336614 9.152997 10.518409 11.155097 10.503773 38 H 10.057324 10.647557 12.031134 12.851023 12.375826 39 H 8.167651 8.218708 9.506762 10.632043 10.600672 40 H 5.917664 6.159635 7.500085 8.501849 8.334736 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973024 4.903427 4.957165 4.024977 45 H 3.460288 4.489796 5.708506 6.125769 5.418166 46 H 3.319377 3.650653 4.732873 5.439525 5.223036 47 H 4.010417 4.727012 5.639306 5.963914 5.412876 48 H 2.673591 3.195736 3.931870 4.243832 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506599 0.000000 33 H 3.122787 4.159047 0.000000 34 H 4.436608 4.953912 4.925418 0.000000 35 H 2.823176 7.125536 4.807308 3.501508 0.000000 36 H 7.853477 8.734389 8.586558 5.257762 5.208231 37 H 9.127797 8.318584 9.264296 5.652859 6.806452 38 H 11.028329 9.047071 10.877834 7.035084 8.933792 39 H 9.452514 7.325631 9.465738 5.025044 8.083114 40 H 7.139409 6.425066 7.563259 2.775706 5.630870 41 H 3.363095 5.297709 4.176862 3.177366 4.518861 42 H 3.383895 8.033423 4.818169 6.932242 6.048317 43 H 2.131928 8.044228 4.130815 6.555810 4.557419 44 H 2.788374 5.156166 2.700322 3.637931 2.575059 45 H 4.093894 4.587228 3.794581 2.552589 3.023262 46 H 4.244822 7.389577 6.232606 2.674047 3.059627 47 H 4.434443 8.579527 6.846443 3.908765 2.518377 48 H 3.076384 7.890705 5.746285 3.772765 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317611 0.000000 38 H 4.709915 2.457953 0.000000 39 H 6.280774 4.949934 4.294679 0.000000 40 H 4.741725 4.290298 4.949957 2.472310 0.000000 41 H 8.230452 8.829047 10.120194 7.382111 5.480938 42 H 11.088647 12.237480 13.922585 11.609514 9.521072 43 H 9.711298 11.139966 13.116303 11.557304 9.248440 44 H 6.063978 7.097031 9.046775 8.298647 6.114255 45 H 4.854846 5.511831 7.326657 6.668385 4.602466 46 H 5.806285 6.889209 8.469984 6.394306 4.056792 47 H 5.354109 6.961487 8.863548 7.541110 5.151252 48 H 6.693240 8.111952 9.929901 8.103342 5.716775 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462833 5.955846 4.499711 0.000000 45 H 4.572657 7.183336 6.061996 1.771437 0.000000 46 H 3.491645 6.394386 6.056854 4.763876 4.403370 47 H 4.895427 6.878319 5.991852 4.922464 4.823798 48 H 3.557345 5.139911 4.555423 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306994 0.0724193 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932915072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3136 1658. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000301 -0.000000383 -0.000000395 2 9 0.000000058 0.000000147 -0.000000031 3 9 0.000000633 0.000000804 0.000000333 4 8 0.000000359 0.000000216 0.000000037 5 7 -0.000000437 0.000000224 0.000000578 6 7 -0.000000016 -0.000000067 0.000000675 7 7 -0.000000112 0.000000102 0.000000947 8 7 -0.000000168 -0.000000090 -0.000000395 9 7 -0.000000394 -0.000000453 -0.000000057 10 6 -0.000000488 0.000000548 0.000000438 11 6 0.000000034 0.000000293 0.000000487 12 6 -0.000000138 -0.000000049 0.000000091 13 6 -0.000000155 -0.000000053 0.000000149 14 6 0.000000152 0.000000070 -0.000000242 15 6 0.000000272 0.000000087 -0.000000361 16 6 0.000000338 -0.000000372 -0.000000118 17 6 -0.000000266 -0.000000583 -0.000000544 18 6 -0.000000080 -0.000000352 -0.000000377 19 6 -0.000000384 -0.000000425 -0.000000166 20 6 -0.000000216 -0.000000421 -0.000000115 21 6 -0.000000411 -0.000000648 -0.000000321 22 6 -0.000000697 -0.000000531 -0.000000273 23 6 -0.000000190 -0.000000508 -0.000000065 24 6 -0.000000084 -0.000000205 -0.000000264 25 6 -0.000000049 -0.000000155 -0.000000289 26 6 0.000000262 0.000000272 0.000000179 27 6 0.000000529 0.000000422 0.000000082 28 6 0.000000342 0.000000771 0.000000275 29 6 0.000000504 0.000000593 0.000000249 30 6 0.000000435 0.000000453 0.000000105 31 6 0.000000151 0.000000407 -0.000000111 32 1 -0.000000475 0.000000216 0.000000807 33 1 -0.000000199 0.000000367 0.000000516 34 1 0.000000042 0.000000039 0.000000024 35 1 0.000000109 -0.000000094 -0.000000218 36 1 -0.000000298 -0.000000671 -0.000000590 37 1 -0.000000402 -0.000000809 -0.000000363 38 1 -0.000000579 -0.000000777 -0.000000244 39 1 0.000000015 -0.000000083 -0.000000091 40 1 0.000000085 -0.000000068 -0.000000097 41 1 0.000000370 0.000000484 0.000000246 42 1 0.000000566 0.000000760 0.000000334 43 1 0.000000352 0.000000418 0.000000143 44 1 -0.000000239 -0.000000041 0.000000209 45 1 -0.000000229 -0.000000154 0.000000125 46 1 0.000000459 0.000000129 -0.000000326 47 1 0.000000463 -0.000000004 -0.000000575 48 1 0.000000478 0.000000177 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000947 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 0.000000367 RMS 0.000000096 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= 1.55D-11 DEPred=-1.75D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00261 0.00330 0.00375 0.00788 Eigenvalues --- 0.00985 0.01036 0.01335 0.01570 0.01660 Eigenvalues --- 0.01825 0.01920 0.02012 0.02122 0.02131 Eigenvalues --- 0.02177 0.02190 0.02218 0.02222 0.02228 Eigenvalues --- 0.02237 0.02238 0.02249 0.02264 0.02269 Eigenvalues --- 0.02287 0.02296 0.02307 0.02333 0.02339 Eigenvalues --- 0.02509 0.02539 0.02579 0.03310 0.04368 Eigenvalues --- 0.04726 0.05121 0.05152 0.05461 0.05582 Eigenvalues --- 0.05642 0.05969 0.06626 0.06881 0.06962 Eigenvalues --- 0.07270 0.08317 0.09030 0.09557 0.12709 Eigenvalues --- 0.15454 0.15621 0.15864 0.15972 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16025 0.16037 0.16557 0.17552 0.17621 Eigenvalues --- 0.19251 0.19354 0.21042 0.22035 0.22284 Eigenvalues --- 0.22936 0.23053 0.23294 0.23559 0.23850 Eigenvalues --- 0.24108 0.24641 0.24923 0.24988 0.25036 Eigenvalues --- 0.25119 0.25423 0.25849 0.26109 0.26825 Eigenvalues --- 0.27991 0.29298 0.29555 0.30512 0.31140 Eigenvalues --- 0.32902 0.34173 0.34323 0.34600 0.34709 Eigenvalues --- 0.34732 0.34957 0.35078 0.35255 0.35476 Eigenvalues --- 0.35533 0.35569 0.35591 0.35612 0.35658 Eigenvalues --- 0.35831 0.35962 0.36095 0.36394 0.37728 Eigenvalues --- 0.39589 0.39751 0.40540 0.42416 0.42804 Eigenvalues --- 0.43449 0.44278 0.46093 0.46357 0.46639 Eigenvalues --- 0.47137 0.47291 0.47458 0.47968 0.48314 Eigenvalues --- 0.48547 0.49223 0.50485 0.52051 0.52329 Eigenvalues --- 0.53098 0.53971 0.55614 0.59663 0.60165 Eigenvalues --- 0.66139 0.70448 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.15391474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32088 0.67912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 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-0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.953154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973884 7.928285 6.666806 2 9 0 -2.010753 10.807654 2.820742 3 9 0 2.349044 9.406381 -0.071934 4 8 0 1.087321 8.425791 4.448308 5 7 0 1.127505 11.186797 5.096724 6 7 0 2.119132 10.907714 5.972515 7 7 0 2.735296 12.582038 4.589421 8 7 0 -0.487342 7.382542 6.488936 9 7 0 3.761450 4.252659 11.999738 10 6 0 3.055842 11.767553 5.628277 11 6 0 1.517447 12.184116 4.282645 12 6 0 -0.104822 10.428558 5.106721 13 6 0 -0.056363 9.192575 4.169300 14 6 0 -1.346824 8.332245 4.367482 15 6 0 -1.354393 7.107827 3.441632 16 6 0 -1.471164 7.876923 5.798360 17 6 0 -2.190548 7.235670 8.031537 18 6 0 -0.870970 7.018655 7.765213 19 6 0 2.981959 4.723748 11.286235 20 6 0 0.123618 6.437369 8.684353 21 6 0 -0.112433 6.380411 10.061762 22 6 0 0.818423 5.817870 10.916931 23 6 0 2.013407 5.306381 10.402791 24 6 0 2.264270 5.366582 9.029840 25 6 0 1.324641 5.928301 8.182136 26 6 0 0.058727 9.653789 2.719804 27 6 0 1.168874 9.310362 1.952783 28 6 0 1.266876 9.753466 0.645395 29 6 0 0.295536 10.538310 0.050607 30 6 0 -0.817125 10.888788 0.804684 31 6 0 -0.912048 10.444195 2.109781 32 1 0 4.002357 11.814616 6.147897 33 1 0 0.888603 12.583488 3.500059 34 1 0 0.945327 8.005945 5.317363 35 1 0 -2.208098 8.961244 4.132513 36 1 0 -2.740488 7.011585 8.932622 37 1 0 -1.024773 6.794739 10.475529 38 1 0 0.629686 5.779548 11.983403 39 1 0 3.192096 4.971266 8.633029 40 1 0 1.514357 5.970687 7.116895 41 1 0 1.950874 8.701041 2.384554 42 1 0 0.412456 10.864222 -0.975670 43 1 0 -1.611967 11.500772 0.395466 44 1 0 -0.927161 11.085598 4.823342 45 1 0 -0.254359 10.104968 6.136236 46 1 0 -0.464676 6.500670 3.615428 47 1 0 -2.238513 6.494257 3.627268 48 1 0 -1.365783 7.414807 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900061 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654313 4.233238 4.794380 0.000000 5 N 5.468496 3.895190 5.601522 2.836408 0.000000 6 N 5.941199 5.196118 6.232353 3.089949 1.352118 7 N 7.652952 5.366716 5.653513 4.473267 2.188389 8 N 2.551934 5.244790 7.428729 2.780665 4.361002 9 N 9.344256 12.670449 13.201553 9.032724 10.132697 10 C 7.223304 5.871460 6.210241 4.053982 2.082861 11 C 6.630865 4.059557 5.231608 3.786484 1.345149 12 C 4.112997 3.000332 5.821062 2.421938 1.446947 13 C 4.043253 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993469 5.875509 2.437282 3.847409 15 C 3.701033 3.808547 5.598565 2.951677 5.053428 16 C 1.736377 4.212666 7.168931 2.944442 4.266220 17 C 1.719250 6.320109 9.538664 5.000035 5.935824 18 C 2.540900 6.332726 8.802874 4.100829 5.337429 19 C 8.190254 11.558792 12.301855 8.003251 9.138931 20 C 3.985956 7.618194 9.510000 4.777722 6.036219 21 C 4.702079 8.696924 10.858506 6.093756 7.020712 22 C 6.074455 9.922221 11.660847 6.979731 7.924375 23 C 6.760551 10.195359 11.253556 6.785590 7.969847 24 C 6.291623 9.296989 9.958386 5.633330 7.115936 25 C 4.977296 7.979817 9.015326 4.498361 6.100033 26 C 5.268103 2.371569 3.619470 2.356631 3.023598 27 C 6.426086 3.620120 2.345527 2.648916 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678481 29 C 7.827862 3.614576 2.348014 4.942613 5.155191 30 C 6.912355 2.344316 3.604249 4.792625 4.721440 31 C 5.598879 1.358205 4.058528 3.679693 3.692297 32 H 8.002548 6.945605 6.871632 4.782277 3.124723 33 H 6.827738 3.467179 4.998602 4.269087 2.134750 34 H 4.145750 4.777144 5.742487 0.975546 3.193695 35 H 2.841843 2.273526 6.216354 3.353538 4.124201 36 H 2.455348 7.231717 10.616986 6.063099 6.863518 37 H 4.426098 8.698932 11.377710 6.591561 7.270077 38 H 6.772665 10.779988 12.705953 7.999356 8.769978 39 H 7.115427 9.742472 9.805986 5.820285 7.443172 40 H 4.917223 7.367469 8.011240 3.651199 5.607009 41 H 6.571763 4.508056 2.586576 2.254011 3.769984 42 H 8.859710 4.504208 2.586970 5.985059 6.122852 43 H 7.344874 2.553704 4.504946 5.759096 5.450239 44 H 4.189995 2.293869 6.125113 3.357583 2.075242 45 H 3.523530 3.817223 6.768095 2.732919 2.039728 46 H 4.200609 4.644565 5.473281 2.609305 5.166145 47 H 3.440348 4.394059 6.573449 3.932697 5.958969 48 H 4.593714 3.479810 4.883607 3.355283 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405334 0.000000 9 N 9.127671 11.195729 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877603 0.000000 11 C 2.201565 1.317425 5.651726 11.291461 2.085883 12 C 2.434165 3.601575 3.366757 10.030129 3.471991 13 C 3.305460 4.411158 2.973664 10.014701 4.294758 14 C 4.606736 5.896922 2.478148 10.049320 5.724894 15 C 5.736714 6.928921 3.180144 10.371356 6.778247 16 C 4.701728 6.426036 1.299698 8.886655 5.971575 17 C 6.024684 8.043367 2.302629 7.750566 7.337454 18 C 5.222955 7.351329 1.381473 6.858663 6.522145 19 C 8.198873 10.327676 6.489939 1.156987 9.035106 20 C 5.596438 7.832387 2.467079 5.385031 6.807966 21 C 6.496022 8.747357 3.729599 4.825977 7.662575 22 C 7.214264 9.458634 4.874459 3.504821 8.268895 23 C 7.142370 9.340855 5.087480 2.591568 8.101197 24 C 6.330280 8.485399 4.253429 3.507516 7.291752 25 C 5.505288 7.692188 2.874895 4.829069 6.604250 26 C 4.049411 4.385673 4.434310 11.357797 4.680802 27 C 4.428630 4.484350 5.199637 11.543098 4.807046 28 C 5.516959 5.070740 6.545650 12.860905 5.664455 29 C 6.207331 5.543471 7.212756 13.939286 6.343557 30 C 5.943773 5.459946 6.686796 13.796043 6.248131 31 C 4.931898 4.901234 5.360140 12.569326 5.465825 32 H 2.097562 2.150169 6.317989 9.564794 1.080792 33 H 3.230396 2.144058 6.154384 12.243386 3.145152 34 H 3.198016 4.967344 1.952884 8.165283 4.324423 35 H 5.089132 6.144595 3.317534 10.940727 6.149938 36 H 6.896227 8.937424 3.344529 7.700265 8.193617 37 H 6.861329 9.070679 4.065374 5.629681 8.054574 38 H 8.040355 10.265400 5.831510 3.484194 9.062564 39 H 6.593254 8.630369 4.893838 3.489311 7.432134 40 H 5.103881 7.182533 2.528728 5.642978 6.180277 41 H 4.215588 4.531985 4.952705 10.747932 4.598498 42 H 7.154853 6.270304 8.285655 14.942883 7.170468 43 H 6.736192 6.136536 7.440092 14.699248 7.017258 44 H 3.260696 3.963286 4.084148 10.962336 4.120351 45 H 2.510909 4.179300 2.755046 9.206351 3.738936 46 H 5.626185 6.940570 3.005872 9.654552 6.647229 47 H 6.630826 7.919949 3.470562 10.541469 7.735753 48 H 6.094851 6.952466 4.187730 11.337912 6.996746 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457206 2.975919 2.527140 1.506715 2.481796 17 C 7.231220 4.806177 4.827121 3.916586 4.667197 18 C 6.671942 4.391128 4.280200 3.673763 4.351438 19 C 10.336932 8.958765 8.936028 8.923495 9.274998 20 C 7.371763 5.364814 5.292378 4.938434 5.488184 21 C 8.350910 6.398437 6.529359 6.144771 6.774786 22 C 9.221251 7.474581 7.595025 7.342048 7.890831 23 C 9.219838 7.666287 7.631702 7.541351 7.940090 24 C 8.341006 6.828401 6.606695 6.600966 6.881478 25 C 7.374173 5.635056 5.354018 5.240921 5.571435 26 C 3.312536 2.514833 1.525451 2.537103 2.999977 27 C 3.715942 3.580501 2.535355 3.621632 3.665339 28 C 4.381830 4.716008 3.805715 4.765000 4.657188 29 C 4.702328 5.073127 4.347236 5.118542 5.097992 30 C 4.384554 4.384827 3.844026 4.417014 4.640885 31 C 3.694741 3.103789 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221413 6.626501 7.627090 33 H 1.080455 2.865655 3.583174 4.880842 5.917542 34 H 4.342243 2.648818 1.931198 2.502540 3.100597 35 H 4.928400 2.743330 2.164447 1.092082 2.154363 36 H 8.155205 5.767145 5.886466 4.952469 5.664053 37 H 8.594189 6.547905 6.815862 6.306813 7.048574 38 H 10.055262 8.333160 8.554509 8.271947 8.869203 39 H 8.588102 7.286052 6.949591 7.077632 7.223993 40 H 6.829326 5.151229 4.640695 4.617639 4.798998 41 H 3.990291 3.823662 2.730554 3.865595 3.818447 42 H 5.532902 6.119874 5.430001 6.168893 6.061750 43 H 5.036898 5.061329 4.689296 5.087904 5.351956 44 H 2.734082 1.090068 2.183940 2.822211 4.232530 45 H 3.301205 1.089483 2.177269 2.732127 4.177777 46 H 6.056034 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028505 2.501374 3.717409 1.398650 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320657 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158850 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254681 5.767531 10.307004 6.776829 27 C 4.879857 7.248538 6.572460 10.556402 7.393286 28 C 6.129545 8.535114 7.920946 11.893992 8.770883 29 C 6.575779 8.987952 8.559430 12.933110 9.559751 30 C 5.868210 8.213340 7.964282 12.739846 9.098863 31 C 4.528699 6.855391 6.612105 11.493221 7.768672 32 H 6.751817 7.928867 7.026114 8.816130 7.098804 33 H 5.744775 7.656019 7.228762 11.259760 8.076935 34 H 2.467273 4.218267 3.204005 7.109720 3.804242 35 H 2.119875 4.263836 4.331059 9.801470 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821442 2.743457 2.723896 4.582592 2.157505 38 H 6.860562 5.068655 4.645480 2.670945 3.401847 39 H 6.182571 5.870450 4.631783 2.672999 3.401125 40 H 3.779631 4.020333 2.684835 4.592614 2.146828 41 H 4.903426 7.154516 6.304341 9.804178 6.939059 42 H 7.639337 10.053447 9.635280 13.952136 10.629982 43 H 6.507178 8.765582 8.657460 13.625016 9.866912 44 H 3.397380 5.168231 5.019740 9.875391 6.133317 45 H 2.561046 3.946373 3.543882 8.121193 4.481858 46 H 2.769888 4.798008 4.201679 8.595233 5.103342 47 H 2.685932 4.466495 4.389505 9.436514 5.581846 48 H 3.436698 5.699866 5.407985 10.257073 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040438 9.082087 9.041517 7.941103 6.731929 27 C 8.716760 9.626851 9.388702 8.175453 7.089953 28 C 10.096928 11.008836 10.748984 9.515170 8.452082 29 C 10.847939 11.858876 11.725693 10.547478 9.403882 30 C 10.320637 11.430081 11.458570 10.375112 9.144418 31 C 8.965921 10.097688 10.184765 9.151960 7.891107 32 H 7.860053 8.297113 8.026031 7.273492 6.779159 33 H 9.084943 10.039347 10.093026 9.195361 8.148833 34 H 5.125480 6.013230 5.855768 4.742186 3.559130 35 H 6.797684 8.066533 8.396161 7.543705 6.170772 36 H 2.929165 4.245973 5.260099 5.269070 4.273406 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145805 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389316 2.141651 1.082833 41 H 8.281430 9.077256 8.707454 7.441549 6.456950 42 H 11.924973 12.925341 12.764091 11.565617 10.443218 43 H 11.041013 12.202597 12.315047 11.278560 10.015404 44 H 7.088273 8.241835 8.554329 7.783766 6.553611 45 H 5.413153 6.510385 6.809750 6.096617 4.911567 46 H 6.457071 7.444764 7.323628 6.168401 4.938024 47 H 6.777602 7.933570 8.086877 7.122815 5.810610 48 H 7.837584 8.941629 8.944108 7.835829 6.553226 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374965 2.714635 2.388998 1.382009 32 H 5.654486 5.647910 6.481413 7.248890 7.254962 33 H 3.143347 3.631249 4.037477 4.053788 3.612002 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041554 4.089581 36 H 7.308621 8.323799 9.604947 10.027233 9.208442 37 H 8.336631 9.153013 10.518425 11.155113 10.503790 38 H 10.057336 10.647568 12.031145 12.851034 12.375837 39 H 8.167634 8.218690 9.506745 10.632027 10.600656 40 H 5.917644 6.159614 7.500065 8.501831 8.334719 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973026 4.903429 4.957167 4.024978 45 H 3.460288 4.489796 5.708507 6.125769 5.418166 46 H 3.319375 3.650649 4.732869 5.439522 5.223033 47 H 4.010417 4.727011 5.639305 5.963914 5.412876 48 H 2.673591 3.195737 3.931870 4.243831 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506597 0.000000 33 H 3.122786 4.159047 0.000000 34 H 4.436608 4.953907 4.925415 0.000000 35 H 2.823178 7.125535 4.807308 3.501508 0.000000 36 H 7.853481 8.734401 8.586567 5.257764 5.208230 37 H 9.127814 8.318630 9.264330 5.652875 6.806458 38 H 11.028340 9.047104 10.877857 7.035095 8.933795 39 H 9.452498 7.325561 9.465695 5.025026 8.083110 40 H 7.139392 6.424999 7.563214 2.775678 5.630865 41 H 3.363095 5.297705 4.176861 3.177365 4.518862 42 H 3.383894 8.033420 4.818168 6.932241 6.048319 43 H 2.131928 8.044227 4.130813 6.555810 4.557422 44 H 2.788376 5.156167 2.700324 3.637930 2.575058 45 H 4.093895 4.587229 3.794582 2.552587 3.023261 46 H 4.244820 7.389574 6.232603 2.674051 3.059627 47 H 4.434444 8.579525 6.846443 3.908767 2.518377 48 H 3.076384 7.890704 5.746284 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317599 0.000000 38 H 4.709910 2.457952 0.000000 39 H 6.280781 4.949934 4.294679 0.000000 40 H 4.741734 4.290299 4.949957 2.472309 0.000000 41 H 8.230451 8.829062 10.120205 7.382092 5.480915 42 H 11.088648 12.237496 13.922596 11.609497 9.521055 43 H 9.711302 11.139983 13.116314 11.557288 9.248424 44 H 6.063985 7.097058 9.046791 8.298617 6.114222 45 H 4.854856 5.511862 7.326674 6.668353 4.602427 46 H 5.806282 6.889207 8.469986 6.394324 4.056813 47 H 5.354100 6.961475 8.863541 7.541131 5.151277 48 H 6.693235 8.111951 9.929903 8.103355 5.716789 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462834 5.955848 4.499712 0.000000 45 H 4.572656 7.183337 6.061997 1.771437 0.000000 46 H 3.491642 6.394382 6.056851 4.763876 4.403370 47 H 4.895426 6.878320 5.991853 4.922464 4.823798 48 H 3.557347 5.139910 4.555422 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933831805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000000425 -0.000000473 2 9 0.000000104 0.000000107 -0.000000002 3 9 0.000000583 0.000000834 0.000000361 4 8 0.000000192 0.000000212 0.000000060 5 7 -0.000000421 0.000000141 0.000000397 6 7 -0.000000061 -0.000000010 0.000000718 7 7 -0.000000329 0.000000109 0.000000902 8 7 -0.000000066 -0.000000211 -0.000000179 9 7 -0.000000383 -0.000000455 -0.000000057 10 6 -0.000000369 0.000000439 0.000000500 11 6 0.000000086 0.000000460 0.000000504 12 6 -0.000000234 -0.000000108 0.000000126 13 6 0.000000074 0.000000079 0.000000063 14 6 0.000000181 -0.000000018 -0.000000233 15 6 0.000000376 0.000000093 -0.000000369 16 6 0.000000086 -0.000000231 -0.000000251 17 6 -0.000000145 -0.000000565 -0.000000499 18 6 -0.000000109 -0.000000376 -0.000000368 19 6 -0.000000429 -0.000000420 -0.000000180 20 6 -0.000000206 -0.000000405 -0.000000272 21 6 -0.000000371 -0.000000632 -0.000000358 22 6 -0.000000435 -0.000000631 -0.000000270 23 6 -0.000000293 -0.000000437 -0.000000145 24 6 -0.000000153 -0.000000204 -0.000000140 25 6 -0.000000096 -0.000000196 -0.000000169 26 6 0.000000224 0.000000288 0.000000145 27 6 0.000000449 0.000000460 0.000000120 28 6 0.000000440 0.000000697 0.000000246 29 6 0.000000504 0.000000622 0.000000247 30 6 0.000000409 0.000000450 0.000000100 31 6 0.000000168 0.000000341 0.000000022 32 1 -0.000000450 0.000000230 0.000000827 33 1 -0.000000175 0.000000286 0.000000547 34 1 0.000000044 0.000000042 0.000000031 35 1 0.000000103 -0.000000063 -0.000000267 36 1 -0.000000297 -0.000000689 -0.000000558 37 1 -0.000000466 -0.000000732 -0.000000362 38 1 -0.000000556 -0.000000752 -0.000000288 39 1 -0.000000053 -0.000000097 -0.000000065 40 1 0.000000044 -0.000000078 -0.000000136 41 1 0.000000364 0.000000503 0.000000229 42 1 0.000000571 0.000000764 0.000000311 43 1 0.000000349 0.000000417 0.000000124 44 1 -0.000000193 -0.000000020 0.000000163 45 1 -0.000000206 -0.000000142 0.000000155 46 1 0.000000424 0.000000143 -0.000000336 47 1 0.000000417 -0.000000023 -0.000000559 48 1 0.000000482 0.000000204 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 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 0.000000227 RMS 0.000000047 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= -3.50D-11 DEPred=-3.95D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00268 0.00330 0.00378 0.00787 Eigenvalues --- 0.00988 0.01038 0.01343 0.01528 0.01653 Eigenvalues --- 0.01824 0.01918 0.02015 0.02122 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02222 0.02226 Eigenvalues --- 0.02236 0.02238 0.02248 0.02264 0.02268 Eigenvalues --- 0.02287 0.02294 0.02307 0.02324 0.02333 Eigenvalues --- 0.02510 0.02537 0.02580 0.03310 0.04317 Eigenvalues --- 0.04713 0.05033 0.05114 0.05444 0.05558 Eigenvalues --- 0.05637 0.05971 0.06602 0.06814 0.06954 Eigenvalues --- 0.07228 0.08313 0.09010 0.09531 0.12682 Eigenvalues --- 0.15408 0.15569 0.15858 0.15954 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16026 0.16037 0.16564 0.17355 0.17585 Eigenvalues --- 0.19165 0.19299 0.21039 0.22031 0.22234 Eigenvalues --- 0.22748 0.23056 0.23218 0.23553 0.23786 Eigenvalues --- 0.24064 0.24646 0.24889 0.24988 0.25033 Eigenvalues --- 0.25122 0.25393 0.25822 0.25908 0.26643 Eigenvalues --- 0.27761 0.29204 0.29555 0.30442 0.31117 Eigenvalues --- 0.32888 0.34035 0.34238 0.34595 0.34675 Eigenvalues --- 0.34728 0.34950 0.35048 0.35248 0.35468 Eigenvalues --- 0.35533 0.35567 0.35589 0.35600 0.35653 Eigenvalues --- 0.35822 0.35968 0.36091 0.36346 0.37596 Eigenvalues --- 0.39571 0.39691 0.40408 0.42421 0.42805 Eigenvalues --- 0.43436 0.44238 0.45931 0.46100 0.46640 Eigenvalues --- 0.47189 0.47278 0.47433 0.47909 0.48281 Eigenvalues --- 0.48466 0.48963 0.50231 0.52037 0.52312 Eigenvalues --- 0.53104 0.53971 0.55587 0.59584 0.60400 Eigenvalues --- 0.65979 0.71443 1.29936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.02913334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13325835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 -0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00000 -0.00000 1.23100 D6 -0.87995 -0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97661 0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00001 -0.00001 3.11376 D10 -0.00324 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.764210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928273 6.666802 2 9 0 -2.010746 10.807671 2.820751 3 9 0 2.349030 9.406365 -0.071941 4 8 0 1.087317 8.425781 4.448303 5 7 0 1.127518 11.186788 5.096721 6 7 0 2.119152 10.907696 5.972503 7 7 0 2.735317 12.582014 4.589402 8 7 0 -0.487346 7.382548 6.488940 9 7 0 3.761459 4.252692 11.999748 10 6 0 3.055866 11.767528 5.628255 11 6 0 1.517461 12.184103 4.282638 12 6 0 -0.104811 10.428554 5.106725 13 6 0 -0.056364 9.192573 4.169301 14 6 0 -1.346829 8.332252 4.367485 15 6 0 -1.354411 7.107836 3.441632 16 6 0 -1.471168 7.876925 5.798362 17 6 0 -2.190557 7.235656 8.031532 18 6 0 -0.870977 7.018651 7.765214 19 6 0 2.981965 4.723773 11.286243 20 6 0 0.123614 6.437370 8.684355 21 6 0 -0.112465 6.380357 10.061757 22 6 0 0.818395 5.817824 10.916928 23 6 0 2.013410 5.306398 10.402797 24 6 0 2.264300 5.366653 9.029854 25 6 0 1.324666 5.928364 8.182148 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168867 9.310353 1.952780 28 6 0 1.266868 9.753459 0.645393 29 6 0 0.295533 10.538311 0.050609 30 6 0 -0.817123 10.888798 0.804690 31 6 0 -0.912045 10.444204 2.109786 32 1 0 4.002386 11.814583 6.147866 33 1 0 0.888614 12.583481 3.500059 34 1 0 0.945324 8.005937 5.317360 35 1 0 -2.208100 8.961257 4.132521 36 1 0 -2.740500 7.011566 8.932615 37 1 0 -1.024829 6.794634 10.475520 38 1 0 0.629636 5.779460 11.983395 39 1 0 3.192149 4.971386 8.633049 40 1 0 1.514405 5.970790 7.116913 41 1 0 1.950863 8.701025 2.384547 42 1 0 0.412452 10.864224 -0.975669 43 1 0 -1.611961 11.500790 0.395477 44 1 0 -0.927150 11.085598 4.823353 45 1 0 -0.254344 10.104962 6.136241 46 1 0 -0.464696 6.500674 3.615422 47 1 0 -2.238532 6.494269 3.627272 48 1 0 -1.365805 7.414817 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900071 0.000000 3 F 8.713720 5.416545 0.000000 4 O 4.654318 4.233239 4.794379 0.000000 5 N 5.468514 3.895186 5.601524 2.836410 0.000000 6 N 5.941222 5.196114 6.232347 3.089947 1.352118 7 N 7.652972 5.366705 5.653502 4.473264 2.188389 8 N 2.551934 5.244790 7.428729 2.780665 4.360998 9 N 9.344259 12.670441 13.201552 9.032720 10.132675 10 C 7.223327 5.871453 6.210229 4.053979 2.082861 11 C 6.630882 4.059547 5.231606 3.786483 1.345149 12 C 4.113013 3.000332 5.821064 2.421939 1.446947 13 C 4.043259 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875508 2.437282 3.847409 15 C 3.701022 3.808549 5.598562 2.951678 5.053429 16 C 1.736377 4.212669 7.168930 2.944444 4.266224 17 C 1.719250 6.320116 9.538664 5.000039 5.935839 18 C 2.540901 6.332729 8.802875 4.100832 5.337434 19 C 8.190256 11.558785 12.301854 8.003248 9.138911 20 C 3.985958 7.618193 9.510001 4.777723 6.036216 21 C 4.702078 8.696939 10.858523 6.093776 7.020749 22 C 6.074455 9.922232 11.660862 6.979746 7.924401 23 C 6.760553 10.195355 11.253556 6.785588 7.969833 24 C 6.291627 9.296969 9.958369 5.633308 7.115881 25 C 4.977300 7.979798 9.015309 4.498335 6.099979 26 C 5.268108 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648916 3.661568 28 C 7.587670 4.072628 1.343918 4.032009 4.678481 29 C 7.827864 3.614576 2.348014 4.942613 5.155189 30 C 6.912360 2.344316 3.604249 4.792625 4.721436 31 C 5.598886 1.358205 4.058528 3.679693 3.692294 32 H 8.002573 6.945597 6.871616 4.782272 3.124724 33 H 6.827751 3.467167 4.998607 4.269089 2.134750 34 H 4.145755 4.777145 5.742486 0.975546 3.193695 35 H 2.841844 2.273529 6.216354 3.353539 4.124199 36 H 2.455347 7.231724 10.616986 6.063104 6.863535 37 H 4.426095 8.698965 11.377741 6.591596 7.270150 38 H 6.772663 10.780007 12.705978 7.999381 8.770026 39 H 7.115432 9.742440 9.805954 5.820246 7.443086 40 H 4.917230 7.367436 8.011204 3.651145 5.606914 41 H 6.571763 4.508057 2.586576 2.254010 3.769987 42 H 8.859712 4.504208 2.586970 5.985058 6.122850 43 H 7.344880 2.553703 4.504947 5.759096 5.450234 44 H 4.190007 2.293870 6.125119 3.357583 2.075242 45 H 3.523552 3.817227 6.768095 2.732916 2.039728 46 H 4.200599 4.644566 5.473274 2.609305 5.166145 47 H 3.440330 4.394064 6.573447 3.932697 5.958969 48 H 4.593704 3.479812 4.883606 3.355287 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414432 6.405330 0.000000 9 N 9.127647 11.195705 7.630029 0.000000 10 C 1.317288 1.358439 5.702910 9.877578 0.000000 11 C 2.201565 1.317425 5.651721 11.291439 2.085883 12 C 2.434166 3.601575 3.366750 10.030109 3.471991 13 C 3.305459 4.411154 2.973662 10.014694 4.294754 14 C 4.606737 5.896918 2.478149 10.049321 5.724892 15 C 5.736714 6.928916 3.180150 10.371371 6.778244 16 C 4.701734 6.426038 1.299697 8.886655 5.971580 17 C 6.024706 8.043385 2.302628 7.750568 7.337476 18 C 5.222964 7.351336 1.381473 6.858664 6.522155 19 C 8.198852 10.327655 6.489940 1.156987 9.035085 20 C 5.596439 7.832387 2.467079 5.385032 6.807968 21 C 6.496069 8.747405 3.729604 4.825977 7.662628 22 C 7.214298 9.458670 4.874463 3.504821 8.268936 23 C 7.142355 9.340841 5.087481 2.591568 8.101183 24 C 6.330215 8.485335 4.253425 3.507516 7.291683 25 C 5.505224 7.692127 2.874890 4.829069 6.604185 26 C 4.049406 4.385663 4.434310 11.357791 4.680794 27 C 4.428625 4.484340 5.199637 11.543095 4.807035 28 C 5.516952 5.070728 6.545650 12.860902 5.664443 29 C 6.207324 5.543456 7.212756 13.939282 6.343544 30 C 5.943766 5.459931 6.686796 13.796037 6.248118 31 C 4.931893 4.901222 5.360139 12.569320 5.465814 32 H 2.097562 2.150169 6.317988 9.564768 1.080792 33 H 3.230397 2.144057 6.154379 12.243366 3.145152 34 H 3.198013 4.967341 1.952885 8.165279 4.324419 35 H 5.089133 6.144590 3.317533 10.940725 6.149936 36 H 6.896253 8.937447 3.344529 7.700270 8.193645 37 H 6.861418 9.070769 4.065385 5.629680 8.054670 38 H 8.040416 10.265465 5.831515 3.484194 9.062635 39 H 6.593148 8.630263 4.893832 3.489312 7.432019 40 H 5.103767 7.182425 2.528718 5.642977 6.180160 41 H 4.215584 4.531979 4.952705 10.747930 4.598490 42 H 7.154845 6.270288 8.285656 14.942880 7.170454 43 H 6.736186 6.136520 7.440092 14.699241 7.017245 44 H 3.260698 3.963289 4.084138 10.962313 4.120353 45 H 2.510911 4.179302 2.755036 9.206327 3.738938 46 H 5.626184 6.940563 3.005881 9.654571 6.647225 47 H 6.630827 7.919944 3.470567 10.541485 7.735751 48 H 6.094852 6.952460 4.187737 11.337927 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800846 2.546285 1.563564 0.000000 15 C 5.892659 3.919337 2.561359 1.535075 0.000000 16 C 5.457207 2.975921 2.527141 1.506716 2.481796 17 C 7.231234 4.806187 4.827125 3.916586 4.667191 18 C 6.671946 4.391128 4.280201 3.673764 4.351440 19 C 10.336913 8.958747 8.936021 8.923496 9.275011 20 C 7.371761 5.364808 5.292376 4.938435 5.488190 21 C 8.350949 6.398461 6.529376 6.144777 6.774786 22 C 9.221280 7.474596 7.595038 7.342053 7.890834 23 C 9.219823 7.666272 7.631697 7.541352 7.940102 24 C 8.340950 6.828357 6.606672 6.600963 6.881497 25 C 7.374118 5.635010 5.353993 5.240918 5.571454 26 C 3.312529 2.514834 1.525451 2.537103 2.999977 27 C 3.715938 3.580502 2.535355 3.621631 3.665336 28 C 4.381825 4.716009 3.805715 4.764999 4.657185 29 C 4.702320 5.073128 4.347236 5.118542 5.097991 30 C 4.384543 4.384828 3.844026 4.417015 4.640885 31 C 3.694731 3.103790 2.557415 3.121952 3.619510 32 H 3.128973 4.458040 5.221409 6.626499 7.627087 33 H 1.080455 2.865655 3.583172 4.880839 5.917539 34 H 4.342241 2.648815 1.931197 2.502541 3.100601 35 H 4.928395 2.743329 2.164446 1.092082 2.154364 36 H 8.155222 5.767156 5.886470 4.952468 5.664045 37 H 8.594266 6.547959 6.815896 6.306825 7.048568 38 H 10.055314 8.333191 8.554531 8.271955 8.869202 39 H 8.588012 7.285986 6.949554 7.077625 7.224018 40 H 6.829230 5.151153 4.640648 4.617631 4.799028 41 H 3.990291 3.823664 2.730554 3.865593 3.818444 42 H 5.532894 6.119876 5.430002 6.168893 6.061749 43 H 5.036887 5.061329 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183940 2.822209 4.232528 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056029 4.216840 2.778459 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.306999 6.776829 27 C 4.879857 7.248540 6.572461 10.556399 7.393286 28 C 6.129545 8.535115 7.920947 11.893990 8.770883 29 C 6.575780 8.987954 8.559432 12.933106 9.559751 30 C 5.868212 8.213344 7.964284 12.739841 9.098863 31 C 4.528701 6.855396 6.612107 11.493215 7.768672 32 H 6.751823 7.928892 7.026126 8.816108 7.098808 33 H 5.744775 7.656029 7.228765 11.259742 8.076932 34 H 2.467275 4.218272 3.204009 7.109717 3.804243 35 H 2.119875 4.263835 4.331059 9.801468 5.703164 36 H 3.490499 1.079167 2.204085 6.596982 2.931635 37 H 4.821450 2.743447 2.723897 4.582590 2.157506 38 H 6.860566 5.068650 4.645480 2.670945 3.401848 39 H 6.182567 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020343 2.684838 4.592613 2.146828 41 H 4.903424 7.154517 6.304342 9.804177 6.939059 42 H 7.639337 10.053449 9.635281 13.952133 10.629982 43 H 6.507180 8.765586 8.657462 13.625010 9.866912 44 H 3.397378 5.168236 5.019736 9.875370 6.133307 45 H 2.561049 3.946387 3.543883 8.121170 4.481849 46 H 2.769889 4.798003 4.201683 8.595251 5.103352 47 H 2.685930 4.466482 4.389504 9.436529 5.581851 48 H 3.436698 5.699860 5.407988 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082100 9.041513 7.941083 6.731908 27 C 8.716777 9.626865 9.388701 8.175433 7.089933 28 C 10.096945 11.008850 10.748983 9.515152 8.452063 29 C 10.847956 11.858890 11.725691 10.547461 9.403864 30 C 10.320653 11.430093 11.458567 10.375093 9.144400 31 C 8.965937 10.097700 10.184762 9.151941 7.891087 32 H 7.860113 8.297161 8.026017 7.273418 6.779091 33 H 9.084977 10.039372 10.093013 9.195311 8.148784 34 H 5.125499 6.013244 5.855766 4.742165 3.559104 35 H 6.797689 8.066536 8.396160 7.543699 6.170766 36 H 2.929156 4.245968 5.260104 5.269081 4.273418 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281448 9.077271 8.707453 7.441530 6.456929 42 H 11.924990 12.925355 12.764090 11.565600 10.443201 43 H 11.041029 12.202609 12.315043 11.278542 10.015386 44 H 7.088292 8.241845 8.554311 7.783722 6.553567 45 H 5.413178 6.510398 6.809730 6.096567 4.911515 46 H 6.457073 7.444770 7.323645 6.168427 4.938050 47 H 6.777591 7.933565 8.086890 7.122843 5.810639 48 H 7.837586 8.941634 8.944121 7.835847 6.553244 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654476 5.647897 6.481397 7.248874 7.254948 33 H 3.143344 3.631251 4.037478 4.053785 3.611994 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041556 4.089583 36 H 7.308625 8.323801 9.604948 10.027235 9.208445 37 H 8.336664 9.153045 10.518456 11.155144 10.503822 38 H 10.057358 10.647591 12.031169 12.851057 12.375859 39 H 8.167600 8.218656 9.506713 10.631995 10.600624 40 H 5.917604 6.159573 7.500029 8.501797 8.334685 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460289 4.489796 5.708507 6.125771 5.418168 46 H 3.319371 3.650644 4.732863 5.439517 5.223030 47 H 4.010418 4.727010 5.639304 5.963915 5.412879 48 H 2.673593 3.195738 3.931870 4.243831 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122777 4.159046 0.000000 34 H 4.436608 4.953903 4.925414 0.000000 35 H 2.823180 7.125533 4.807302 3.501508 0.000000 36 H 7.853485 8.734432 8.586580 5.257769 5.208228 37 H 9.127847 8.318736 9.264398 5.652909 6.806469 38 H 11.028361 9.047185 10.877902 7.035118 8.933800 39 H 9.452465 7.325433 9.465615 5.024990 8.083100 40 H 7.139356 6.424876 7.563130 2.775620 5.630855 41 H 3.363095 5.297694 4.176866 3.177364 4.518861 42 H 3.383894 8.033402 4.818165 6.932241 6.048321 43 H 2.131927 8.044212 4.130802 6.555810 4.557424 44 H 2.788380 5.156169 2.700326 3.637927 2.575055 45 H 4.093897 4.587231 3.794583 2.552581 3.023262 46 H 4.244818 7.389569 6.232599 2.674054 3.059627 47 H 4.434447 8.579522 6.846439 3.908770 2.518379 48 H 3.076385 7.890700 5.746281 3.772775 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317573 0.000000 38 H 4.709900 2.457950 0.000000 39 H 6.280796 4.949933 4.294680 0.000000 40 H 4.741751 4.290300 4.949957 2.472307 0.000000 41 H 8.230452 8.829094 10.120230 7.382057 5.480872 42 H 11.088650 12.237527 13.922619 11.609467 9.521023 43 H 9.711305 11.140014 13.116334 11.557257 9.248393 44 H 6.063992 7.097105 9.046815 8.298554 6.114153 45 H 4.854871 5.511920 7.326704 6.668280 4.602343 46 H 5.806276 6.889203 8.469987 6.394359 4.056853 47 H 5.354085 6.961451 8.863528 7.541172 5.151326 48 H 6.693227 8.111949 9.929904 8.103379 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526560 0.000000 44 H 4.462838 5.955854 4.499716 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394378 6.056849 4.763873 4.403370 47 H 4.895423 6.878320 5.991857 4.922462 4.823798 48 H 3.557347 5.139910 4.555423 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936970793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000020 -0.000012 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1364 733. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000090 -0.000000529 -0.000000505 2 9 0.000000082 0.000000089 0.000000091 3 9 0.000000455 0.000000899 0.000000466 4 8 -0.000000080 0.000000245 0.000000104 5 7 -0.000000188 -0.000000257 0.000000423 6 7 -0.000000423 0.000000239 0.000000454 7 7 -0.000000401 0.000000240 0.000000957 8 7 0.000000121 -0.000000228 -0.000000163 9 7 -0.000000382 -0.000000462 -0.000000055 10 6 -0.000000252 0.000000229 0.000000574 11 6 0.000000125 0.000000632 0.000000543 12 6 -0.000000213 0.000000014 0.000000296 13 6 0.000000369 0.000000111 -0.000000062 14 6 0.000000036 -0.000000190 -0.000000249 15 6 0.000000594 0.000000120 -0.000000363 16 6 -0.000000081 -0.000000088 -0.000000359 17 6 -0.000000325 -0.000000555 -0.000000290 18 6 -0.000000166 -0.000000316 -0.000000585 19 6 -0.000000392 -0.000000444 -0.000000144 20 6 -0.000000156 -0.000000489 -0.000000048 21 6 -0.000000377 -0.000000526 -0.000000400 22 6 -0.000000363 -0.000000640 -0.000000276 23 6 -0.000000344 -0.000000409 -0.000000152 24 6 -0.000000047 -0.000000269 -0.000000059 25 6 -0.000000280 -0.000000197 -0.000000197 26 6 0.000000135 0.000000322 0.000000149 27 6 0.000000296 0.000000552 0.000000158 28 6 0.000000674 0.000000584 0.000000056 29 6 0.000000433 0.000000646 0.000000374 30 6 0.000000371 0.000000443 0.000000056 31 6 0.000000310 0.000000215 0.000000079 32 1 -0.000000417 0.000000243 0.000000853 33 1 -0.000000235 0.000000212 0.000000490 34 1 0.000000038 0.000000065 0.000000060 35 1 0.000000147 -0.000000080 -0.000000325 36 1 -0.000000256 -0.000000737 -0.000000551 37 1 -0.000000465 -0.000000715 -0.000000445 38 1 -0.000000522 -0.000000777 -0.000000315 39 1 -0.000000087 -0.000000098 -0.000000037 40 1 -0.000000007 -0.000000050 -0.000000213 41 1 0.000000378 0.000000496 0.000000221 42 1 0.000000587 0.000000770 0.000000273 43 1 0.000000376 0.000000414 0.000000101 44 1 -0.000000145 0.000000024 0.000000088 45 1 -0.000000186 -0.000000142 0.000000127 46 1 0.000000344 0.000000152 -0.000000361 47 1 0.000000350 -0.000000030 -0.000000541 48 1 0.000000478 0.000000271 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000957 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 0.000000242 RMS 0.000000057 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=-1.76D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00267 0.00327 0.00377 0.00787 Eigenvalues --- 0.00984 0.01036 0.01346 0.01554 0.01656 Eigenvalues --- 0.01824 0.01919 0.02012 0.02121 0.02130 Eigenvalues --- 0.02176 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02236 0.02238 0.02249 0.02264 0.02269 Eigenvalues --- 0.02287 0.02295 0.02307 0.02328 0.02334 Eigenvalues --- 0.02510 0.02536 0.02580 0.03304 0.04335 Eigenvalues --- 0.04723 0.04996 0.05120 0.05453 0.05555 Eigenvalues --- 0.05638 0.05969 0.06595 0.06832 0.06958 Eigenvalues --- 0.07236 0.08312 0.09005 0.09534 0.12693 Eigenvalues --- 0.15412 0.15565 0.15855 0.15969 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16027 0.16037 0.16586 0.17368 0.17574 Eigenvalues --- 0.19185 0.19308 0.21040 0.22030 0.22258 Eigenvalues --- 0.22769 0.23048 0.23235 0.23555 0.23790 Eigenvalues --- 0.24078 0.24646 0.24897 0.24987 0.25035 Eigenvalues --- 0.25121 0.25391 0.25833 0.25957 0.26672 Eigenvalues --- 0.27836 0.29212 0.29556 0.30463 0.31133 Eigenvalues --- 0.32883 0.34012 0.34281 0.34600 0.34689 Eigenvalues --- 0.34727 0.34948 0.35043 0.35247 0.35469 Eigenvalues --- 0.35533 0.35567 0.35589 0.35608 0.35652 Eigenvalues --- 0.35827 0.35966 0.36093 0.36323 0.37541 Eigenvalues --- 0.39579 0.39697 0.40438 0.42424 0.42806 Eigenvalues --- 0.43445 0.44254 0.46057 0.46112 0.46643 Eigenvalues --- 0.47212 0.47287 0.47445 0.47933 0.48304 Eigenvalues --- 0.48490 0.49022 0.50263 0.52040 0.52290 Eigenvalues --- 0.53113 0.53966 0.55565 0.59611 0.60565 Eigenvalues --- 0.66149 0.71521 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.92497675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26884040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -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 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.030374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928260 6.666797 2 9 0 -2.010745 10.807674 2.820754 3 9 0 2.349025 9.406366 -0.071944 4 8 0 1.087315 8.425778 4.448301 5 7 0 1.127521 11.186782 5.096725 6 7 0 2.119151 10.907688 5.972510 7 7 0 2.735325 12.582004 4.589411 8 7 0 -0.487346 7.382548 6.488938 9 7 0 3.761465 4.252710 11.999752 10 6 0 3.055868 11.767517 5.628265 11 6 0 1.517469 12.184097 4.282644 12 6 0 -0.104811 10.428551 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346831 8.332251 4.367483 15 6 0 -1.354414 7.107837 3.441627 16 6 0 -1.471170 7.876921 5.798359 17 6 0 -2.190560 7.235644 8.031527 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981969 4.723788 11.286245 20 6 0 0.123614 6.437370 8.684353 21 6 0 -0.112463 6.380364 10.061756 22 6 0 0.818398 5.817836 10.916928 23 6 0 2.013413 5.306407 10.402798 24 6 0 2.264300 5.366656 9.029854 25 6 0 1.324666 5.928362 8.182146 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168864 9.310353 1.952778 28 6 0 1.266865 9.753460 0.645391 29 6 0 0.295531 10.538315 0.050610 30 6 0 -0.817124 10.888803 0.804693 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002387 11.814569 6.147879 33 1 0 0.888625 12.583477 3.500062 34 1 0 0.945323 8.005935 5.317358 35 1 0 -2.208101 8.961257 4.132521 36 1 0 -2.740503 7.011550 8.932608 37 1 0 -1.024826 6.794644 10.475518 38 1 0 0.629640 5.779476 11.983395 39 1 0 3.192150 4.971387 8.633050 40 1 0 1.514403 5.970784 7.116911 41 1 0 1.950860 8.701023 2.384544 42 1 0 0.412449 10.864230 -0.975667 43 1 0 -1.611962 11.500796 0.395480 44 1 0 -0.927147 11.085598 4.823353 45 1 0 -0.254345 10.104958 6.136240 46 1 0 -0.464700 6.500674 3.615415 47 1 0 -2.238536 6.494271 3.627266 48 1 0 -1.365808 7.414821 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468521 3.895187 5.601526 2.836408 0.000000 6 N 5.941225 5.196115 6.232353 3.089947 1.352118 7 N 7.652978 5.366710 5.653506 4.473261 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360992 9 N 9.344258 12.670436 13.201552 9.032717 10.132659 10 C 7.223331 5.871456 6.210237 4.053977 2.082861 11 C 6.630890 4.059552 5.231606 3.786480 1.345149 12 C 4.113020 3.000331 5.821064 2.421939 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701018 3.808549 5.598560 2.951678 5.053429 16 C 1.736377 4.212669 7.168929 2.944443 4.266223 17 C 1.719250 6.320117 9.538664 5.000039 5.935841 18 C 2.540900 6.332728 8.802875 4.100831 5.337430 19 C 8.190255 11.558781 12.301854 8.003245 9.138897 20 C 3.985957 7.618191 9.510001 4.777721 6.036209 21 C 4.702077 8.696934 10.858521 6.093773 7.020737 22 C 6.074454 9.922226 11.660860 6.979743 7.924387 23 C 6.760552 10.195351 11.253556 6.785586 7.969820 24 C 6.291626 9.296968 9.958371 5.633307 7.115872 25 C 4.977299 7.979798 9.015310 4.498336 6.099973 26 C 5.268109 2.371569 3.619470 2.356631 3.023598 27 C 6.426089 3.620120 2.345527 2.648916 3.661570 28 C 7.587670 4.072628 1.343918 4.032009 4.678483 29 C 7.827865 3.614576 2.348014 4.942613 5.155191 30 C 6.912362 2.344316 3.604249 4.792625 4.721438 31 C 5.598888 1.358205 4.058528 3.679693 3.692295 32 H 8.002575 6.945600 6.871625 4.782271 3.124724 33 H 6.827761 3.467172 4.998603 4.269085 2.134750 34 H 4.145756 4.777144 5.742487 0.975546 3.193691 35 H 2.841845 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231726 10.616986 6.063105 6.863539 37 H 4.426095 8.698957 11.377737 6.591592 7.270137 38 H 6.772663 10.780000 12.705975 7.999376 8.770009 39 H 7.115432 9.742440 9.805958 5.820247 7.443079 40 H 4.917229 7.367438 8.011208 3.651148 5.606913 41 H 6.571763 4.508057 2.586576 2.254010 3.769988 42 H 8.859713 4.504208 2.586969 5.985058 6.122852 43 H 7.344882 2.553704 4.504946 5.759096 5.450236 44 H 4.190018 2.293868 6.125117 3.357583 2.075242 45 H 3.523559 3.817224 6.768096 2.732917 2.039728 46 H 4.200595 4.644566 5.473272 2.609305 5.166145 47 H 3.440324 4.394063 6.573444 3.932697 5.958969 48 H 4.593701 3.479811 4.883603 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405323 0.000000 9 N 9.127626 11.195680 7.630029 0.000000 10 C 1.317289 1.358439 5.702901 9.877551 0.000000 11 C 2.201565 1.317425 5.651716 11.291420 2.085883 12 C 2.434166 3.601575 3.366747 10.030100 3.471991 13 C 3.305459 4.411154 2.973660 10.014691 4.294755 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928916 3.180154 10.371377 6.778244 16 C 4.701732 6.426038 1.299697 8.886655 5.971578 17 C 6.024705 8.043387 2.302629 7.750568 7.337475 18 C 5.222957 7.351331 1.381473 6.858664 6.522148 19 C 8.198833 10.327632 6.489940 1.156987 9.035060 20 C 5.596427 7.832376 2.467079 5.385032 6.807955 21 C 6.496053 8.747388 3.729603 4.825977 7.662609 22 C 7.214279 9.458650 4.874463 3.504821 8.268914 23 C 7.142337 9.340821 5.087481 2.591568 8.101161 24 C 6.330202 8.485320 4.253426 3.507516 7.291667 25 C 5.505214 7.692117 2.874891 4.829069 6.604173 26 C 4.049409 4.385666 4.434308 11.357788 4.680797 27 C 4.428630 4.484343 5.199636 11.543093 4.807041 28 C 5.516958 5.070733 6.545649 12.860901 5.664450 29 C 6.207329 5.543463 7.212755 13.939280 6.343551 30 C 5.943770 5.459938 6.686795 13.796034 6.248125 31 C 4.931896 4.901227 5.360138 12.569316 5.465819 32 H 2.097562 2.150169 6.317978 9.564736 1.080791 33 H 3.230397 2.144058 6.154375 12.243349 3.145152 34 H 3.198009 4.967335 1.952883 8.165276 4.324414 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896253 8.937450 3.344529 7.700269 8.193645 37 H 6.861400 9.070751 4.065382 5.629680 8.054650 38 H 8.040394 10.265442 5.831514 3.484194 9.062609 39 H 6.593138 8.630249 4.893833 3.489312 7.432004 40 H 5.103763 7.182419 2.528721 5.642978 6.180153 41 H 4.215589 4.531980 4.952704 10.747930 4.598495 42 H 7.154851 6.270295 8.285655 14.942878 7.170461 43 H 6.736189 6.136527 7.440091 14.699237 7.017251 44 H 3.260697 3.963289 4.084138 10.962305 4.120353 45 H 2.510910 4.179302 2.755033 9.206319 3.738937 46 H 5.626184 6.940562 3.005885 9.654579 6.647225 47 H 6.630826 7.919944 3.470572 10.541496 7.735751 48 H 6.094851 6.952461 4.187739 11.337933 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975922 2.527141 1.506716 2.481796 17 C 7.231237 4.806191 4.827127 3.916586 4.667190 18 C 6.671943 4.391128 4.280200 3.673764 4.351441 19 C 10.336896 8.958739 8.936018 8.923497 9.275018 20 C 7.371753 5.364804 5.292375 4.938436 5.488194 21 C 8.350936 6.398454 6.529372 6.144776 6.774789 22 C 9.221264 7.474588 7.595034 7.342052 7.890839 23 C 9.219809 7.666265 7.631694 7.541353 7.940108 24 C 8.340939 6.828354 6.606671 6.600964 6.881503 25 C 7.374111 5.635009 5.353994 5.240919 5.571459 26 C 3.312531 2.514834 1.525451 2.537102 2.999976 27 C 3.715939 3.580502 2.535355 3.621630 3.665335 28 C 4.381826 4.716009 3.805715 4.764998 4.657183 29 C 4.702323 5.073128 4.347236 5.118541 5.097989 30 C 4.384547 4.384827 3.844026 4.417015 4.640884 31 C 3.694735 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865656 3.583172 4.880840 5.917539 34 H 4.342237 2.648814 1.931197 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155228 5.767161 5.886472 4.952468 5.664043 37 H 8.594252 6.547950 6.815890 6.306823 7.048570 38 H 10.055296 8.333181 8.554526 8.271954 8.869206 39 H 8.588002 7.285984 6.949555 7.077628 7.224025 40 H 6.829227 5.151155 4.640651 4.617634 4.799032 41 H 3.990290 3.823664 2.730554 3.865592 3.818442 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036892 5.061328 4.689296 5.087905 5.351956 44 H 2.734084 1.090068 2.183941 2.822211 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177778 46 H 6.056029 4.216841 2.778460 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.306997 6.776828 27 C 4.879856 7.248540 6.572461 10.556398 7.393286 28 C 6.129544 8.535115 7.920947 11.893989 8.770883 29 C 6.575779 8.987954 8.559432 12.933104 9.559750 30 C 5.868212 8.213345 7.964284 12.739838 9.098862 31 C 4.528701 6.855397 6.612106 11.493212 7.768670 32 H 6.751819 7.928889 7.026117 8.816079 7.098792 33 H 5.744777 7.656035 7.228763 11.259727 8.076926 34 H 2.467275 4.218272 3.204008 7.109714 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821448 2.743448 2.723896 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804176 6.939059 42 H 7.639337 10.053449 9.635281 13.952131 10.629981 43 H 6.507180 8.765587 8.657462 13.625007 9.866910 44 H 3.397382 5.168243 5.019738 9.875363 6.133306 45 H 2.561050 3.946391 3.543881 8.121163 4.481845 46 H 2.769889 4.798001 4.201685 8.595259 5.103357 47 H 2.685930 4.466481 4.389507 9.436539 5.581857 48 H 3.436698 5.699859 5.407989 10.257093 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082096 9.041511 7.941083 6.731908 27 C 8.716774 9.626862 9.388700 8.175434 7.089934 28 C 10.096943 11.008848 10.748982 9.515153 8.452064 29 C 10.847952 11.858886 11.725689 10.547461 9.403865 30 C 10.320649 11.430089 11.458565 10.375093 9.144400 31 C 8.965933 10.097696 10.184759 9.151940 7.891088 32 H 7.860090 8.297134 8.025991 7.273398 6.779076 33 H 9.084966 10.039359 10.093000 9.195302 8.148779 34 H 5.125496 6.013241 5.855764 4.742164 3.559104 35 H 6.797687 8.066534 8.396159 7.543700 6.170767 36 H 2.929158 4.245969 5.260103 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281446 9.077269 8.707452 7.441531 6.456931 42 H 11.924986 12.925351 12.764089 11.565601 10.443203 43 H 11.041024 12.202604 12.315040 11.278541 10.015387 44 H 7.088287 8.241838 8.554306 7.783719 6.553567 45 H 5.413170 6.510390 6.809724 6.096564 4.911513 46 H 6.457078 7.444776 7.323652 6.168434 4.938056 47 H 6.777598 7.933573 8.086899 7.122851 5.810645 48 H 7.837588 8.941638 8.944126 7.835853 6.553248 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481406 7.248882 7.254955 33 H 3.143343 3.631247 4.037475 4.053784 3.611996 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308626 8.323801 9.604948 10.027236 9.208446 37 H 8.336658 9.153041 10.518452 11.155139 10.503815 38 H 10.057353 10.647588 12.031165 12.851052 12.375853 39 H 8.167601 8.218658 9.506715 10.631998 10.600626 40 H 5.917607 6.159577 7.500032 8.501800 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650642 4.732862 5.439516 5.223030 47 H 4.010416 4.727008 5.639302 5.963913 5.412877 48 H 2.673591 3.195735 3.931867 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953897 4.925410 0.000000 35 H 2.823180 7.125533 4.807306 3.501509 0.000000 36 H 7.853487 8.734431 8.586588 5.257770 5.208229 37 H 9.127840 8.318713 9.264387 5.652904 6.806465 38 H 11.028355 9.047155 10.877887 7.035114 8.933797 39 H 9.452466 7.325415 9.465606 5.024990 8.083102 40 H 7.139359 6.424868 7.563128 2.775623 5.630857 41 H 3.363095 5.297700 4.176861 3.177365 4.518861 42 H 3.383894 8.033412 4.818164 6.932241 6.048320 43 H 2.131928 8.044219 4.130806 6.555810 4.557424 44 H 2.788378 5.156169 2.700327 3.637926 2.575057 45 H 4.093895 4.587230 3.794584 2.552581 3.023261 46 H 4.244818 7.389568 6.232598 2.674058 3.059627 47 H 4.434445 8.579521 6.846440 3.908772 2.518378 48 H 3.076384 7.890701 5.746280 3.772776 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280793 4.949933 4.294680 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230452 8.829091 10.120227 7.382060 5.480876 42 H 11.088650 12.237521 13.922614 11.609469 9.521026 43 H 9.711307 11.140007 13.116328 11.557259 9.248396 44 H 6.064000 7.097098 9.046807 8.298553 6.114156 45 H 4.854877 5.511910 7.326694 6.668279 4.602346 46 H 5.806273 6.889206 8.469993 6.394366 4.056858 47 H 5.354083 6.961456 8.863536 7.541180 5.151331 48 H 6.693226 8.111950 9.929908 8.103385 5.716819 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491634 6.394377 6.056849 4.763875 4.403371 47 H 4.895421 6.878318 5.991855 4.922464 4.823798 48 H 3.557345 5.139907 4.555421 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938623845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000013 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000014 -0.000000432 -0.000000502 2 9 0.000000089 0.000000077 0.000000002 3 9 0.000000528 0.000000882 0.000000414 4 8 -0.000000002 0.000000232 0.000000088 5 7 -0.000000119 -0.000000181 0.000000538 6 7 -0.000000405 0.000000155 0.000000327 7 7 -0.000000254 0.000000338 0.000000881 8 7 0.000000007 -0.000000341 -0.000000148 9 7 -0.000000431 -0.000000489 -0.000000103 10 6 -0.000000369 0.000000244 0.000000678 11 6 -0.000000096 0.000000405 0.000000585 12 6 -0.000000118 0.000000068 0.000000278 13 6 0.000000285 0.000000129 -0.000000023 14 6 0.000000094 -0.000000163 -0.000000230 15 6 0.000000481 0.000000109 -0.000000377 16 6 -0.000000057 -0.000000108 -0.000000303 17 6 -0.000000203 -0.000000500 -0.000000392 18 6 -0.000000099 -0.000000362 -0.000000473 19 6 -0.000000274 -0.000000470 -0.000000033 20 6 -0.000000178 -0.000000429 -0.000000175 21 6 -0.000000363 -0.000000559 -0.000000394 22 6 -0.000000466 -0.000000629 -0.000000267 23 6 -0.000000369 -0.000000412 -0.000000206 24 6 -0.000000099 -0.000000232 -0.000000153 25 6 -0.000000205 -0.000000181 -0.000000180 26 6 0.000000191 0.000000317 0.000000105 27 6 0.000000333 0.000000537 0.000000184 28 6 0.000000621 0.000000608 0.000000171 29 6 0.000000440 0.000000649 0.000000286 30 6 0.000000340 0.000000435 0.000000107 31 6 0.000000276 0.000000251 0.000000094 32 1 -0.000000400 0.000000257 0.000000838 33 1 -0.000000203 0.000000259 0.000000484 34 1 0.000000037 0.000000077 0.000000035 35 1 0.000000138 -0.000000070 -0.000000300 36 1 -0.000000269 -0.000000707 -0.000000547 37 1 -0.000000481 -0.000000744 -0.000000406 38 1 -0.000000546 -0.000000806 -0.000000293 39 1 -0.000000053 -0.000000083 -0.000000042 40 1 0.000000031 -0.000000033 -0.000000164 41 1 0.000000368 0.000000520 0.000000220 42 1 0.000000583 0.000000768 0.000000269 43 1 0.000000355 0.000000410 0.000000100 44 1 -0.000000166 -0.000000029 0.000000110 45 1 -0.000000220 -0.000000115 0.000000130 46 1 0.000000388 0.000000146 -0.000000348 47 1 0.000000391 -0.000000025 -0.000000551 48 1 0.000000481 0.000000226 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 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 0.000000241 RMS 0.000000051 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= -2.18D-11 DEPred=-2.03D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00269 0.00327 0.00377 0.00788 Eigenvalues --- 0.00993 0.01034 0.01342 0.01561 0.01658 Eigenvalues --- 0.01824 0.01923 0.02021 0.02122 0.02129 Eigenvalues --- 0.02177 0.02190 0.02217 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02249 0.02264 0.02268 Eigenvalues --- 0.02287 0.02295 0.02307 0.02331 0.02336 Eigenvalues --- 0.02513 0.02542 0.02586 0.03306 0.04347 Eigenvalues --- 0.04742 0.05031 0.05121 0.05462 0.05568 Eigenvalues --- 0.05645 0.05970 0.06613 0.06866 0.06958 Eigenvalues --- 0.07236 0.08313 0.09024 0.09546 0.12702 Eigenvalues --- 0.15455 0.15590 0.15863 0.15982 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16028 0.16040 0.16629 0.17412 0.17582 Eigenvalues --- 0.19226 0.19352 0.21033 0.22033 0.22279 Eigenvalues --- 0.22844 0.23047 0.23281 0.23555 0.23840 Eigenvalues --- 0.24095 0.24646 0.24909 0.24988 0.25036 Eigenvalues --- 0.25121 0.25413 0.25844 0.26052 0.26733 Eigenvalues --- 0.27936 0.29255 0.29557 0.30494 0.31157 Eigenvalues --- 0.32890 0.34058 0.34305 0.34601 0.34716 Eigenvalues --- 0.34728 0.34953 0.35055 0.35273 0.35471 Eigenvalues --- 0.35533 0.35568 0.35590 0.35613 0.35656 Eigenvalues --- 0.35840 0.35970 0.36098 0.36332 0.37658 Eigenvalues --- 0.39617 0.39717 0.40466 0.42439 0.42808 Eigenvalues --- 0.43444 0.44287 0.46094 0.46238 0.46644 Eigenvalues --- 0.47212 0.47287 0.47448 0.47947 0.48304 Eigenvalues --- 0.48522 0.49121 0.50368 0.52048 0.52311 Eigenvalues --- 0.53114 0.53966 0.55587 0.59668 0.60805 Eigenvalues --- 0.66378 0.72593 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.22587224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57175475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 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2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09356 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -0.00000 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0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D109 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.202757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928319 6.666827 2 9 0 -2.010744 10.807667 2.820740 3 9 0 2.349032 9.406336 -0.071938 4 8 0 1.087317 8.425787 4.448311 5 7 0 1.127525 11.186803 5.096703 6 7 0 2.119172 10.907711 5.972471 7 7 0 2.735316 12.582030 4.589361 8 7 0 -0.487348 7.382560 6.488954 9 7 0 3.761447 4.252638 11.999733 10 6 0 3.055880 11.767543 5.628210 11 6 0 1.517457 12.184118 4.282614 12 6 0 -0.104803 10.428568 5.106720 13 6 0 -0.056362 9.192580 4.169305 14 6 0 -1.346829 8.332265 4.367499 15 6 0 -1.354418 7.107842 3.441655 16 6 0 -1.471167 7.876949 5.798379 17 6 0 -2.190553 7.235695 8.031554 18 6 0 -0.870977 7.018669 7.765230 19 6 0 2.981956 4.723733 11.286234 20 6 0 0.123611 6.437374 8.684365 21 6 0 -0.112509 6.380258 10.061757 22 6 0 0.818348 5.817712 10.916920 23 6 0 2.013404 5.306374 10.402796 24 6 0 2.264335 5.366731 9.029864 25 6 0 1.324703 5.928454 8.182164 26 6 0 0.058727 9.653784 2.719806 27 6 0 1.168869 9.310343 1.952784 28 6 0 1.266870 9.753436 0.645392 29 6 0 0.295534 10.538282 0.050601 30 6 0 -0.817121 10.888775 0.804679 31 6 0 -0.912043 10.444194 2.109779 32 1 0 4.002408 11.814599 6.147807 33 1 0 0.888598 12.583497 3.500044 34 1 0 0.945323 8.005947 5.317369 35 1 0 -2.208099 8.961271 4.132534 36 1 0 -2.740497 7.011619 8.932639 37 1 0 -1.024906 6.794461 10.475520 38 1 0 0.629554 5.779266 11.983378 39 1 0 3.192215 4.971533 8.633063 40 1 0 1.514475 5.970956 7.116939 41 1 0 1.950866 8.701019 2.384558 42 1 0 0.412453 10.864185 -0.975680 43 1 0 -1.611960 11.500762 0.395460 44 1 0 -0.927144 11.085610 4.823347 45 1 0 -0.254332 10.104984 6.136239 46 1 0 -0.464703 6.500680 3.615446 47 1 0 -2.238540 6.494277 3.627305 48 1 0 -1.365818 7.414814 2.394525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900068 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654316 4.233241 4.794377 0.000000 5 N 5.468508 3.895187 5.601517 2.836413 0.000000 6 N 5.941224 5.196116 6.232322 3.089941 1.352118 7 N 7.652965 5.366700 5.653491 4.473271 2.188389 8 N 2.551933 5.244796 7.428729 2.780668 4.361013 9 N 9.344262 12.670458 13.201544 9.032725 10.132720 10 C 7.223327 5.871450 6.210203 4.053978 2.082862 11 C 6.630872 4.059544 5.231608 3.786494 1.345149 12 C 4.113006 3.000338 5.821062 2.421939 1.446946 13 C 4.043256 2.871714 4.880548 1.404926 2.497715 14 C 2.845592 2.993470 5.875510 2.437283 3.847409 15 C 3.701026 3.808544 5.598567 2.951679 5.053430 16 C 1.736377 4.212670 7.168931 2.944444 4.266226 17 C 1.719250 6.320118 9.538663 5.000038 5.935845 18 C 2.540902 6.332736 8.802875 4.100835 5.337451 19 C 8.190260 11.558801 12.301847 8.003252 9.138954 20 C 3.985959 7.618204 9.509999 4.777726 6.036244 21 C 4.702076 8.696986 10.858549 6.093812 7.020849 22 C 6.074454 9.922275 11.660884 6.979778 7.924497 23 C 6.760557 10.195370 11.253550 6.785592 7.969871 24 C 6.291632 9.296951 9.958332 5.633278 7.115851 25 C 4.977306 7.979774 9.015271 4.498298 6.099933 26 C 5.268106 2.371570 3.619470 2.356630 3.023593 27 C 6.426088 3.620120 2.345527 2.648914 3.661562 28 C 7.587670 4.072628 1.343918 4.032007 4.678475 29 C 7.827864 3.614576 2.348014 4.942611 5.155185 30 C 6.912359 2.344316 3.604249 4.792625 4.721434 31 C 5.598884 1.358205 4.058528 3.679693 3.692292 32 H 8.002577 6.945594 6.871580 4.782268 3.124724 33 H 6.827736 3.467162 4.998628 4.269105 2.134751 34 H 4.145753 4.777146 5.742484 0.975546 3.193703 35 H 2.841842 2.273527 6.216358 3.353539 4.124197 36 H 2.455344 7.231723 10.616985 6.063104 6.863538 37 H 4.426093 8.699043 11.377795 6.591658 7.270303 38 H 6.772660 10.780071 12.706017 7.999428 8.770161 39 H 7.115440 9.742399 9.805890 5.820190 7.443008 40 H 4.917241 7.367378 8.011134 3.651059 5.606794 41 H 6.571764 4.508057 2.586577 2.254007 3.769979 42 H 8.859713 4.504208 2.586969 5.985056 6.122846 43 H 7.344878 2.553702 4.504947 5.759095 5.450233 44 H 4.189995 2.293878 6.125120 3.357583 2.075241 45 H 3.523545 3.817234 6.768092 2.732915 2.039729 46 H 4.200605 4.644560 5.473275 2.609304 5.166146 47 H 3.440335 4.394061 6.573454 3.932697 5.958970 48 H 4.593707 3.479805 4.883616 3.355291 5.267488 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414452 6.405349 0.000000 9 N 9.127703 11.195773 7.630031 0.000000 10 C 1.317288 1.358439 5.702931 9.877649 0.000000 11 C 2.201565 1.317425 5.651737 11.291493 2.085883 12 C 2.434167 3.601574 3.366760 10.030137 3.471992 13 C 3.305454 4.411154 2.973666 10.014704 4.294751 14 C 4.606737 5.896918 2.478148 10.049321 5.724892 15 C 5.736712 6.928917 3.180143 10.371353 6.778243 16 C 4.701740 6.426042 1.299697 8.886657 5.971586 17 C 6.024721 8.043394 2.302628 7.750573 7.337491 18 C 5.222990 7.351359 1.381474 6.858666 6.522182 19 C 8.198906 10.327718 6.489941 1.156987 9.035152 20 C 5.596477 7.832424 2.467079 5.385034 6.808009 21 C 6.496191 8.747525 3.729616 4.825977 7.662759 22 C 7.214418 9.458793 4.874472 3.504821 8.269069 23 C 7.142405 9.340897 5.087482 2.591568 8.101243 24 C 6.330181 8.485307 4.253416 3.507517 7.291652 25 C 5.505173 7.692083 2.874877 4.829070 6.604137 26 C 4.049394 4.385658 4.434313 11.357798 4.680782 27 C 4.428605 4.484332 5.199638 11.543094 4.807016 28 C 5.516931 5.070717 6.545650 12.860900 5.664420 29 C 6.207308 5.543445 7.212757 13.939284 6.343525 30 C 5.943757 5.459921 6.686798 13.796045 6.248105 31 C 4.931886 4.901214 5.360143 12.569330 5.465805 32 H 2.097562 2.150169 6.318010 9.564851 1.080792 33 H 3.230397 2.144057 6.154393 12.243415 3.145152 34 H 3.198017 4.967354 1.952887 8.165285 4.324428 35 H 5.089132 6.144586 3.317533 10.940729 6.149933 36 H 6.896268 8.937453 3.344529 7.700280 8.193659 37 H 6.861597 9.070948 4.065408 5.629678 8.054861 38 H 8.040580 10.265638 5.831528 3.484195 9.062819 39 H 6.593056 8.630177 4.893817 3.489313 7.431924 40 H 5.103628 7.182297 2.528693 5.642977 6.180021 41 H 4.215559 4.531972 4.952705 10.747925 4.598468 42 H 7.154829 6.270276 8.285656 14.942880 7.170434 43 H 6.736179 6.136511 7.440095 14.699251 7.017234 44 H 3.260701 3.963286 4.084145 10.962341 4.120354 45 H 2.510918 4.179304 2.755049 9.206357 3.738944 46 H 5.626180 6.940566 3.005873 9.654549 6.647223 47 H 6.630826 7.919945 3.470555 10.541458 7.735750 48 H 6.094849 6.952462 4.187732 11.337911 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382166 1.552017 0.000000 14 C 4.800845 2.546284 1.563563 0.000000 15 C 5.892662 3.919337 2.561359 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481795 17 C 7.231237 4.806188 4.827125 3.916585 4.667188 18 C 6.671963 4.391140 4.280206 3.673765 4.351433 19 C 10.336963 8.958773 8.936031 8.923496 9.274995 20 C 7.371790 5.364825 5.292383 4.938435 5.488179 21 C 8.351052 6.398536 6.529418 6.144791 6.774767 22 C 9.221383 7.474666 7.595075 7.342063 7.890813 23 C 9.219868 7.666296 7.631706 7.541352 7.940088 24 C 8.340922 6.828328 6.606647 6.600950 6.881491 25 C 7.374075 5.634969 5.353961 5.240903 5.571452 26 C 3.312530 2.514834 1.525451 2.537103 2.999978 27 C 3.715940 3.580500 2.535355 3.621633 3.665341 28 C 4.381826 4.716008 3.805715 4.765000 4.657189 29 C 4.702320 5.073130 4.347237 5.118542 5.097991 30 C 4.384541 4.384831 3.844027 4.417015 4.640882 31 C 3.694729 3.103793 2.557415 3.121951 3.619507 32 H 3.128973 4.458041 5.221404 6.626499 7.627084 33 H 1.080455 2.865654 3.583180 4.880839 5.917545 34 H 4.342254 2.648817 1.931197 2.502539 3.100598 35 H 4.928390 2.743328 2.164446 1.092082 2.154364 36 H 8.155222 5.767155 5.886469 4.952466 5.664042 37 H 8.594422 6.548079 6.815966 6.306853 7.048549 38 H 10.055460 8.333290 8.554585 8.271971 8.869176 39 H 8.587934 7.285922 6.949506 7.077605 7.224016 40 H 6.829113 5.151053 4.640574 4.617603 4.799038 41 H 3.990294 3.823659 2.730553 3.865596 3.818452 42 H 5.532894 6.119877 5.430002 6.168894 6.061748 43 H 5.036884 5.061333 4.689297 5.087904 5.351952 44 H 2.734078 1.090068 2.183940 2.822205 4.232526 45 H 3.301206 1.089484 2.177269 2.732128 4.177779 46 H 6.056034 4.216839 2.778458 2.167587 1.091074 47 H 6.849177 4.713824 3.512336 2.172839 1.092061 48 H 5.884252 4.246042 2.832839 2.175938 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432240 0.000000 18 C 2.228312 1.363566 0.000000 19 C 7.738839 6.607401 5.701692 0.000000 20 C 3.597861 2.533542 1.473743 4.228052 0.000000 21 C 4.718307 3.028492 2.501375 3.717409 1.398650 22 C 5.973424 4.403351 3.772170 2.452424 2.418872 23 C 6.320660 5.197915 4.267126 1.434582 2.793471 24 C 5.540547 4.933120 3.762762 2.453494 2.418335 25 C 4.158840 3.753477 2.486647 3.719286 1.397794 26 C 3.869797 6.254685 5.767537 10.307006 6.776833 27 C 4.879858 7.248540 6.572463 10.556399 7.393287 28 C 6.129545 8.535114 7.920948 11.893988 8.770883 29 C 6.575780 8.987954 8.559435 12.933108 9.559753 30 C 5.868212 8.213345 7.964288 12.739848 9.098868 31 C 4.528701 6.855397 6.612112 11.493225 7.768678 32 H 6.751830 7.928911 7.026157 8.816186 7.098855 33 H 5.744775 7.656027 7.228778 11.259787 8.076956 34 H 2.467273 4.218271 3.204011 7.109722 3.804247 35 H 2.119874 4.263834 4.331060 9.801471 5.703166 36 H 3.490498 1.079167 2.204087 6.596991 2.931640 37 H 4.821470 2.743426 2.723900 4.582588 2.157507 38 H 6.860576 5.068639 4.645480 2.670946 3.401848 39 H 6.182557 5.870472 4.631785 2.673001 3.401125 40 H 3.779612 4.020363 2.684840 4.592613 2.146829 41 H 4.903425 7.154516 6.304342 9.804172 6.939058 42 H 7.639338 10.053449 9.635283 13.952133 10.629984 43 H 6.507180 8.765587 8.657467 13.625020 9.866918 44 H 3.397375 5.168234 5.019744 9.875396 6.133322 45 H 2.561050 3.946390 3.543896 8.121199 4.481869 46 H 2.769889 4.798002 4.201676 8.595231 5.103339 47 H 2.685927 4.466476 4.389492 9.436504 5.581832 48 H 3.436698 5.699857 5.407983 10.257073 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040493 9.082134 9.041519 7.941055 6.731875 27 C 8.716809 9.626893 9.388701 8.175400 7.089896 28 C 10.096976 11.008877 10.748981 9.515118 8.452027 29 C 10.847991 11.858921 11.725693 10.547430 9.403830 30 C 10.320692 11.430130 11.458574 10.375067 9.144369 31 C 8.965979 10.097738 10.184771 9.151916 7.891058 32 H 7.860255 8.297309 8.026087 7.273387 6.779042 33 H 9.085069 10.039464 10.093052 9.195286 8.148745 34 H 5.125533 6.013274 5.855771 4.742138 3.559067 35 H 6.797707 8.066551 8.396163 7.543688 6.170752 36 H 2.929137 4.245958 5.260113 5.269103 4.273442 37 H 1.084082 2.132243 3.383936 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146301 40 H 3.389182 3.866256 3.389315 2.141649 1.082832 41 H 8.281475 9.077294 8.707449 7.441494 6.456891 42 H 11.925024 12.925385 12.764091 11.565568 10.443167 43 H 11.041070 12.202647 12.315051 11.278517 10.015357 44 H 7.088364 8.241913 8.554335 7.783694 6.553527 45 H 5.413261 6.510473 6.809757 6.096539 4.911473 46 H 6.457048 7.444743 7.323626 6.168421 4.938050 47 H 6.777549 7.933523 8.086867 7.122842 5.810645 48 H 7.837572 8.941618 8.944108 7.835839 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654461 5.647872 6.481368 7.248849 7.254931 33 H 3.143355 3.631268 4.037496 4.053799 3.612001 34 H 3.201368 3.615502 4.998447 5.879948 5.637489 35 H 2.759324 4.034485 4.986290 5.041558 4.089585 36 H 7.308624 8.323800 9.604947 10.027234 9.208444 37 H 8.336731 9.153105 10.518516 11.155209 10.503892 38 H 10.057410 10.647637 12.031214 12.851108 12.375915 39 H 8.167548 8.218596 9.506652 10.631938 10.600572 40 H 5.917533 6.159500 7.499958 8.501729 8.334621 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728910 3.973031 4.903436 4.957178 4.024989 45 H 3.460289 4.489794 5.708506 6.125772 5.418172 46 H 3.319369 3.650645 4.732862 5.439513 5.223025 47 H 4.010420 4.727016 5.639309 5.963917 5.412879 48 H 2.673597 3.195748 3.931878 4.243833 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506574 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953910 4.925430 0.000000 35 H 2.823181 7.125531 4.807296 3.501507 0.000000 36 H 7.853485 8.734453 8.586573 5.257769 5.208225 37 H 9.127919 8.318941 9.264540 5.652966 6.806503 38 H 11.028419 9.047391 10.878034 7.035161 8.933823 39 H 9.452417 7.325330 9.465545 5.024940 8.083079 40 H 7.139292 6.424732 7.563025 2.775531 5.630827 41 H 3.363095 5.297664 4.176884 3.177361 4.518865 42 H 3.383894 8.033376 4.818179 6.932239 6.048323 43 H 2.131927 8.044198 4.130805 6.555809 4.557424 44 H 2.788385 5.156171 2.700318 3.637927 2.575050 45 H 4.093901 4.587238 3.794580 2.552582 3.023263 46 H 4.244814 7.389565 6.232609 2.674051 3.059627 47 H 4.434446 8.579521 6.846443 3.908765 2.518381 48 H 3.076383 7.890696 5.746291 3.772775 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.317518 0.000000 38 H 4.709877 2.457946 0.000000 39 H 6.280826 4.949932 4.294680 0.000000 40 H 4.741786 4.290301 4.949956 2.472305 0.000000 41 H 8.230451 8.829148 10.120270 7.381994 5.480795 42 H 11.088649 12.237591 13.922669 11.609408 9.520956 43 H 9.711304 11.140086 13.116393 11.557208 9.248331 44 H 6.063986 7.097223 9.046913 8.298493 6.114061 45 H 4.854871 5.512051 7.326809 6.668219 4.602242 46 H 5.806276 6.889176 8.469955 6.394359 4.056872 47 H 5.354080 6.961398 8.863473 7.541184 5.151362 48 H 6.693224 8.111938 9.929886 8.103373 5.716818 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462836 5.955859 4.499723 0.000000 45 H 4.572650 7.183340 6.062004 1.771437 0.000000 46 H 3.491640 6.394373 6.056842 4.763870 4.403369 47 H 4.895432 6.878322 5.991854 4.922459 4.823798 48 H 3.557361 5.139911 4.555417 4.423387 4.740553 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771523 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): 0.2306996 0.0724194 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932045150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000100 -0.000003 0.000015 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3277 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 -0.000000565 -0.000000572 2 9 0.000000212 0.000000071 0.000000159 3 9 0.000000463 0.000000901 0.000000478 4 8 -0.000000258 0.000000217 0.000000242 5 7 0.000000284 -0.000000156 0.000000193 6 7 -0.000000667 0.000000174 0.000000634 7 7 -0.000000616 0.000000294 0.000000690 8 7 0.000000296 -0.000000217 0.000000033 9 7 -0.000000309 -0.000000454 0.000000027 10 6 -0.000000275 0.000000094 0.000000684 11 6 0.000000144 0.000000883 0.000000567 12 6 -0.000000465 -0.000000046 0.000000371 13 6 0.000000543 0.000000036 -0.000000316 14 6 -0.000000031 -0.000000128 -0.000000253 15 6 0.000000790 0.000000156 -0.000000374 16 6 -0.000000100 -0.000000061 -0.000000429 17 6 -0.000000440 -0.000000798 -0.000000261 18 6 -0.000000148 -0.000000162 -0.000000717 19 6 -0.000000560 -0.000000393 -0.000000336 20 6 -0.000000167 -0.000000548 0.000000021 21 6 -0.000000403 -0.000000445 -0.000000379 22 6 -0.000000035 -0.000000790 -0.000000215 23 6 -0.000000446 -0.000000324 -0.000000168 24 6 0.000000056 -0.000000385 0.000000170 25 6 -0.000000417 -0.000000265 -0.000000223 26 6 0.000000009 0.000000375 0.000000134 27 6 0.000000212 0.000000612 0.000000151 28 6 0.000000720 0.000000554 0.000000013 29 6 0.000000444 0.000000678 0.000000440 30 6 0.000000342 0.000000465 0.000000054 31 6 0.000000288 0.000000093 0.000000185 32 1 -0.000000410 0.000000240 0.000000859 33 1 -0.000000143 0.000000085 0.000000615 34 1 0.000000019 0.000000067 0.000000035 35 1 0.000000192 -0.000000096 -0.000000386 36 1 -0.000000221 -0.000000766 -0.000000500 37 1 -0.000000491 -0.000000619 -0.000000511 38 1 -0.000000489 -0.000000738 -0.000000377 39 1 -0.000000162 -0.000000076 -0.000000011 40 1 -0.000000063 -0.000000021 -0.000000265 41 1 0.000000362 0.000000464 0.000000150 42 1 0.000000583 0.000000774 0.000000242 43 1 0.000000416 0.000000413 0.000000075 44 1 -0.000000169 0.000000060 0.000000086 45 1 -0.000000104 -0.000000129 0.000000136 46 1 0.000000298 0.000000153 -0.000000360 47 1 0.000000290 -0.000000028 -0.000000525 48 1 0.000000469 0.000000354 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000901 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 0.000000476 RMS 0.000000120 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= 8.96D-11 DEPred=-4.20D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00265 0.00325 0.00374 0.00787 Eigenvalues --- 0.00983 0.01033 0.01348 0.01527 0.01651 Eigenvalues --- 0.01825 0.01923 0.02012 0.02121 0.02130 Eigenvalues --- 0.02176 0.02190 0.02217 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02248 0.02263 0.02268 Eigenvalues --- 0.02287 0.02294 0.02307 0.02327 0.02333 Eigenvalues --- 0.02514 0.02533 0.02588 0.03313 0.04316 Eigenvalues --- 0.04724 0.04982 0.05115 0.05453 0.05559 Eigenvalues --- 0.05637 0.05967 0.06582 0.06826 0.06957 Eigenvalues --- 0.07239 0.08311 0.09023 0.09502 0.12658 Eigenvalues --- 0.15407 0.15507 0.15863 0.15978 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16028 0.16040 0.16633 0.17411 0.17584 Eigenvalues --- 0.19137 0.19324 0.21033 0.22030 0.22239 Eigenvalues --- 0.22790 0.23046 0.23245 0.23546 0.23794 Eigenvalues --- 0.24054 0.24646 0.24901 0.24987 0.25040 Eigenvalues --- 0.25125 0.25392 0.25838 0.25976 0.26610 Eigenvalues --- 0.27840 0.29211 0.29558 0.30436 0.31135 Eigenvalues --- 0.32873 0.33939 0.34268 0.34604 0.34697 Eigenvalues --- 0.34727 0.34949 0.35035 0.35252 0.35470 Eigenvalues --- 0.35533 0.35565 0.35589 0.35617 0.35656 Eigenvalues --- 0.35837 0.35971 0.36094 0.36300 0.37573 Eigenvalues --- 0.39545 0.39710 0.40437 0.42443 0.42809 Eigenvalues --- 0.43437 0.44173 0.46046 0.46107 0.46644 Eigenvalues --- 0.47218 0.47281 0.47450 0.47905 0.48295 Eigenvalues --- 0.48492 0.49029 0.50245 0.52042 0.52284 Eigenvalues --- 0.53109 0.53962 0.55543 0.59621 0.60976 Eigenvalues --- 0.66252 0.72716 1.30036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.70044425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36330 0.63670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84351 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 -0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 -0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 -0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 -0.00000 0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10701 -0.00000 -0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A65 2.09356 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 -0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 -0.00000 0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 0.00000 -0.00000 3.14339 D1 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11274 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23100 0.00000 -0.00000 0.00000 -0.00000 1.23100 D6 -0.87995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.741337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928280 6.666808 2 9 0 -2.010745 10.807671 2.820750 3 9 0 2.349027 9.406354 -0.071943 4 8 0 1.087316 8.425782 4.448305 5 7 0 1.127524 11.186790 5.096716 6 7 0 2.119159 10.907697 5.972495 7 7 0 2.735322 12.582015 4.589393 8 7 0 -0.487346 7.382554 6.488944 9 7 0 3.761457 4.252682 11.999746 10 6 0 3.055873 11.767527 5.628245 11 6 0 1.517466 12.184106 4.282632 12 6 0 -0.104807 10.428558 5.106723 13 6 0 -0.056363 9.192575 4.169302 14 6 0 -1.346830 8.332257 4.367489 15 6 0 -1.354416 7.107840 3.441638 16 6 0 -1.471168 7.876932 5.798367 17 6 0 -2.190558 7.235661 8.031537 18 6 0 -0.870977 7.018656 7.765218 19 6 0 2.981964 4.723766 11.286242 20 6 0 0.123613 6.437372 8.684358 21 6 0 -0.112481 6.380323 10.061757 22 6 0 0.818378 5.817788 10.916925 23 6 0 2.013409 5.306394 10.402798 24 6 0 2.264314 5.366685 9.029858 25 6 0 1.324680 5.928398 8.182154 26 6 0 0.058724 9.653787 2.719805 27 6 0 1.168866 9.310349 1.952780 28 6 0 1.266866 9.753450 0.645391 29 6 0 0.295531 10.538302 0.050606 30 6 0 -0.817124 10.888792 0.804687 31 6 0 -0.912045 10.444201 2.109785 32 1 0 4.002395 11.814581 6.147853 33 1 0 0.888616 12.583485 3.500055 34 1 0 0.945323 8.005940 5.317363 35 1 0 -2.208100 8.961263 4.132526 36 1 0 -2.740501 7.011572 8.932619 37 1 0 -1.024857 6.794574 10.475518 38 1 0 0.629607 5.779395 11.983389 39 1 0 3.192175 4.971443 8.633056 40 1 0 1.514431 5.970850 7.116922 41 1 0 1.950862 8.701021 2.384548 42 1 0 0.412449 10.864212 -0.975673 43 1 0 -1.611962 11.500783 0.395472 44 1 0 -0.927145 11.085604 4.823350 45 1 0 -0.254339 10.104969 6.136239 46 1 0 -0.464701 6.500676 3.615427 47 1 0 -2.238538 6.494275 3.627280 48 1 0 -1.365811 7.414820 2.394510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233239 4.794379 0.000000 5 N 5.468518 3.895187 5.601522 2.836410 0.000000 6 N 5.941227 5.196115 6.232343 3.089945 1.352118 7 N 7.652976 5.366708 5.653503 4.473266 2.188389 8 N 2.551934 5.244791 7.428729 2.780665 4.361000 9 N 9.344259 12.670445 13.201551 9.032721 10.132684 10 C 7.223331 5.871454 6.210226 4.053978 2.082861 11 C 6.630886 4.059550 5.231608 3.786486 1.345149 12 C 4.113017 3.000333 5.821063 2.421939 1.446947 13 C 4.043260 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993470 5.875508 2.437282 3.847409 15 C 3.701020 3.808546 5.598562 2.951678 5.053429 16 C 1.736377 4.212669 7.168930 2.944443 4.266225 17 C 1.719250 6.320118 9.538664 5.000039 5.935845 18 C 2.540901 6.332731 8.802875 4.100833 5.337439 19 C 8.190257 11.558789 12.301853 8.003249 9.138920 20 C 3.985958 7.618196 9.510001 4.777724 6.036223 21 C 4.702077 8.696953 10.858533 6.093788 7.020781 22 C 6.074454 9.922244 11.660871 6.979757 7.924430 23 C 6.760554 10.195358 11.253555 6.785589 7.969840 24 C 6.291628 9.296962 9.958358 5.633297 7.115865 25 C 4.977302 7.979789 9.015297 4.498322 6.099958 26 C 5.268109 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648916 3.661567 28 C 7.587670 4.072628 1.343918 4.032009 4.678480 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912361 2.344316 3.604249 4.792625 4.721437 31 C 5.598887 1.358205 4.058528 3.679693 3.692294 32 H 8.002577 6.945598 6.871611 4.782271 3.124724 33 H 6.827754 3.467170 4.998612 4.269093 2.134751 34 H 4.145755 4.777144 5.742487 0.975546 3.193695 35 H 2.841844 2.273528 6.216355 3.353539 4.124199 36 H 2.455346 7.231725 10.616986 6.063105 6.863542 37 H 4.426094 8.698989 11.377760 6.591617 7.270201 38 H 6.772662 10.780027 12.705993 7.999397 8.770069 39 H 7.115434 9.742425 9.805934 5.820226 7.443052 40 H 4.917233 7.367415 8.011180 3.651114 5.606867 41 H 6.571764 4.508057 2.586576 2.254010 3.769985 42 H 8.859713 4.504208 2.586969 5.985058 6.122850 43 H 7.344881 2.553703 4.504946 5.759096 5.450236 44 H 4.190012 2.293871 6.125118 3.357583 2.075242 45 H 3.523556 3.817227 6.768094 2.732916 2.039728 46 H 4.200597 4.644563 5.473273 2.609305 5.166145 47 H 3.440326 4.394061 6.573447 3.932697 5.958969 48 H 4.593702 3.479808 4.883607 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405333 0.000000 9 N 9.127657 11.195717 7.630030 0.000000 10 C 1.317289 1.358439 5.702912 9.877590 0.000000 11 C 2.201565 1.317425 5.651724 11.291449 2.085883 12 C 2.434166 3.601575 3.366752 10.030116 3.471991 13 C 3.305457 4.411155 2.973662 10.014697 4.294754 14 C 4.606737 5.896919 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180150 10.371369 6.778244 16 C 4.701735 6.426040 1.299697 8.886656 5.971581 17 C 6.024713 8.043391 2.302628 7.750569 7.337483 18 C 5.222970 7.351342 1.381473 6.858665 6.522161 19 C 8.198862 10.327666 6.489940 1.156987 9.035096 20 C 5.596447 7.832394 2.467079 5.385032 6.807976 21 C 6.496106 8.747441 3.729608 4.825977 7.662667 22 C 7.214333 9.458705 4.874466 3.504821 8.268974 23 C 7.142364 9.340851 5.087481 2.591568 8.101193 24 C 6.330194 8.485315 4.253423 3.507516 7.291662 25 C 5.505199 7.692104 2.874886 4.829069 6.604159 26 C 4.049404 4.385664 4.434310 11.357793 4.680793 27 C 4.428622 4.484341 5.199637 11.543095 4.807033 28 C 5.516949 5.070729 6.545650 12.860903 5.664441 29 C 6.207322 5.543459 7.212756 13.939283 6.343543 30 C 5.943766 5.459934 6.686796 13.796039 6.248119 31 C 4.931892 4.901224 5.360140 12.569323 5.465815 32 H 2.097562 2.150169 6.317989 9.564781 1.080791 33 H 3.230397 2.144058 6.154382 12.243375 3.145152 34 H 3.198012 4.967343 1.952884 8.165281 4.324420 35 H 5.089132 6.144591 3.317533 10.940727 6.149936 36 H 6.896261 8.937454 3.344529 7.700273 8.193653 37 H 6.861475 9.070827 4.065392 5.629679 8.054731 38 H 8.040466 10.265518 5.831520 3.484194 9.062690 39 H 6.593107 8.630222 4.893827 3.489312 7.431974 40 H 5.103711 7.182373 2.528710 5.642978 6.180103 41 H 4.215579 4.531978 4.952705 10.747930 4.598486 42 H 7.154844 6.270291 8.285655 14.942880 7.170453 43 H 6.736186 6.136523 7.440092 14.699244 7.017247 44 H 3.260698 3.963288 4.084141 10.962320 4.120353 45 H 2.510912 4.179302 2.755039 9.206335 3.738939 46 H 5.626183 6.940565 3.005881 9.654569 6.647225 47 H 6.630826 7.919945 3.470567 10.541483 7.735751 48 H 6.094850 6.952461 4.187737 11.337926 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481795 17 C 7.231240 4.806192 4.827127 3.916585 4.667188 18 C 6.671952 4.391133 4.280203 3.673765 4.351438 19 C 10.336922 8.958754 8.936024 8.923497 9.275010 20 C 7.371768 5.364813 5.292379 4.938436 5.488189 21 C 8.350982 6.398486 6.529390 6.144782 6.774781 22 C 9.221311 7.474619 7.595050 7.342057 7.890830 23 C 9.219832 7.666278 7.631700 7.541353 7.940101 24 C 8.340933 6.828345 6.606663 6.600959 6.881499 25 C 7.374098 5.634994 5.353982 5.240914 5.571457 26 C 3.312532 2.514834 1.525451 2.537102 2.999976 27 C 3.715940 3.580501 2.535355 3.621631 3.665337 28 C 4.381827 4.716009 3.805715 4.764999 4.657185 29 C 4.702323 5.073128 4.347236 5.118541 5.097989 30 C 4.384547 4.384828 3.844026 4.417015 4.640882 31 C 3.694734 3.103791 2.557415 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626499 7.627086 33 H 1.080455 2.865655 3.583175 4.880840 5.917541 34 H 4.342244 2.648815 1.931197 2.502540 3.100601 35 H 4.928396 2.743329 2.164446 1.092082 2.154364 36 H 8.155229 5.767162 5.886472 4.952467 5.664042 37 H 8.594318 6.548000 6.815920 6.306834 7.048562 38 H 10.055360 8.333224 8.554549 8.271961 8.869195 39 H 8.587977 7.285961 6.949537 7.077620 7.224023 40 H 6.829184 5.151116 4.640622 4.617622 4.799035 41 H 3.990292 3.823662 2.730554 3.865594 3.818445 42 H 5.532898 6.119876 5.430001 6.168893 6.061747 43 H 5.036891 5.061330 4.689296 5.087904 5.351953 44 H 2.734082 1.090068 2.183940 2.822209 4.232528 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056032 4.216840 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246040 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933112 3.762761 2.453494 2.418334 25 C 4.158846 3.753468 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767534 10.307001 6.776830 27 C 4.879857 7.248540 6.572462 10.556400 7.393287 28 C 6.129545 8.535115 7.920948 11.893990 8.770884 29 C 6.575779 8.987954 8.559433 12.933107 9.559752 30 C 5.868212 8.213345 7.964285 12.739843 9.098865 31 C 4.528701 6.855397 6.612108 11.493218 7.768673 32 H 6.751823 7.928899 7.026132 8.816120 7.098816 33 H 5.744777 7.656034 7.228770 11.259751 8.076938 34 H 2.467273 4.218272 3.204009 7.109718 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490499 1.079167 2.204086 6.596984 2.931636 37 H 4.821456 2.743440 2.723898 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182564 5.870462 4.631784 2.673000 3.401125 40 H 3.779621 4.020349 2.684838 4.592613 2.146828 41 H 4.903425 7.154517 6.304343 9.804176 6.939060 42 H 7.639337 10.053449 9.635282 13.952133 10.629983 43 H 6.507180 8.765587 8.657464 13.625013 9.866913 44 H 3.397380 5.168242 5.019742 9.875377 6.133313 45 H 2.561051 3.946393 3.543888 8.121178 4.481855 46 H 2.769889 4.798000 4.201682 8.595249 5.103350 47 H 2.685929 4.466479 4.389502 9.436527 5.581849 48 H 3.436698 5.699858 5.407986 10.257086 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082111 9.041515 7.941073 6.731896 27 C 8.716788 9.626875 9.388701 8.175423 7.089921 28 C 10.096956 11.008860 10.748983 9.515141 8.452051 29 C 10.847967 11.858900 11.725692 10.547450 9.403852 30 C 10.320666 11.430105 11.458569 10.375084 9.144389 31 C 8.965950 10.097712 10.184764 9.151932 7.891077 32 H 7.860153 8.297201 8.026028 7.273394 6.779063 33 H 9.085006 10.039400 10.093021 9.195296 8.148766 34 H 5.125510 6.013254 5.855767 4.742155 3.559091 35 H 6.797694 8.066541 8.396161 7.543696 6.170762 36 H 2.929150 4.245964 5.260106 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077280 8.707453 7.441519 6.456917 42 H 11.925001 12.925365 12.764090 11.565590 10.443190 43 H 11.041042 12.202621 12.315045 11.278533 10.015376 44 H 7.088317 8.241868 8.554318 7.783711 6.553553 45 H 5.413206 6.510423 6.809738 6.096555 4.911499 46 H 6.457067 7.444764 7.323643 6.168430 4.938055 47 H 6.777580 7.933555 8.086888 7.122850 5.810647 48 H 7.837582 8.941631 8.944119 7.835848 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647894 6.481394 7.248873 7.254948 33 H 3.143348 3.631255 4.037484 4.053791 3.611999 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034483 4.986287 5.041556 4.089583 36 H 7.308626 8.323801 9.604948 10.027236 9.208446 37 H 8.336686 9.153066 10.518477 11.155166 10.503844 38 H 10.057376 10.647608 12.031185 12.851074 12.375877 39 H 8.167582 8.218636 9.506693 10.631976 10.600606 40 H 5.917579 6.159548 7.500005 8.501774 8.334663 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903434 4.957173 4.024984 45 H 3.460289 4.489796 5.708507 6.125771 5.418169 46 H 3.319370 3.650643 4.732862 5.439515 5.223027 47 H 4.010417 4.727010 5.639304 5.963913 5.412876 48 H 2.673592 3.195738 3.931870 4.243829 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953903 4.925417 0.000000 35 H 2.823180 7.125533 4.807303 3.501508 0.000000 36 H 7.853487 8.734441 8.586585 5.257769 5.208228 37 H 9.127870 8.318800 9.264446 5.652927 6.806479 38 H 11.028380 9.047246 10.877945 7.035132 8.933807 39 H 9.452448 7.325383 9.465583 5.024972 8.083094 40 H 7.139334 6.424815 7.563089 2.775588 5.630846 41 H 3.363095 5.297689 4.176870 3.177365 4.518862 42 H 3.383894 8.033401 4.818171 6.932241 6.048321 43 H 2.131928 8.044213 4.130807 6.555809 4.557424 44 H 2.788380 5.156169 2.700324 3.637927 2.575055 45 H 4.093897 4.587232 3.794583 2.552581 3.023262 46 H 4.244816 7.389568 6.232603 2.674055 3.059627 47 H 4.434444 8.579522 6.846441 3.908770 2.518379 48 H 3.076382 7.890699 5.746283 3.772775 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317555 0.000000 38 H 4.709892 2.457949 0.000000 39 H 6.280805 4.949933 4.294680 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829113 10.120245 7.382036 5.480846 42 H 11.088650 12.237548 13.922636 11.609447 9.521000 43 H 9.711307 11.140037 13.116353 11.557240 9.248372 44 H 6.063998 7.097146 9.046849 8.298531 6.114120 45 H 4.854878 5.511965 7.326739 6.668257 4.602307 46 H 5.806273 6.889195 8.469979 6.394365 4.056864 47 H 5.354081 6.961434 8.863513 7.541184 5.151345 48 H 6.693224 8.111945 9.929900 8.103381 5.716819 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955854 4.499717 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491637 6.394375 6.056846 4.763873 4.403371 47 H 4.895425 6.878318 5.991853 4.922462 4.823799 48 H 3.557349 5.139907 4.555418 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935063216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000062 0.000002 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3150 1479. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000013 -0.000000518 -0.000000488 2 9 0.000000130 0.000000087 0.000000043 3 9 0.000000570 0.000000860 0.000000376 4 8 -0.000000041 0.000000193 0.000000146 5 7 -0.000000110 0.000000325 -0.000000004 6 7 -0.000000272 -0.000000030 0.000000704 7 7 -0.000000779 0.000000310 0.000000594 8 7 0.000000133 -0.000000219 -0.000000211 9 7 -0.000000469 -0.000000407 -0.000000140 10 6 -0.000000177 0.000000151 0.000000835 11 6 0.000000030 0.000000485 0.000000575 12 6 -0.000000356 -0.000000078 0.000000258 13 6 0.000000328 0.000000104 -0.000000048 14 6 0.000000116 -0.000000056 -0.000000227 15 6 0.000000529 0.000000098 -0.000000385 16 6 -0.000000071 -0.000000116 -0.000000361 17 6 -0.000000389 -0.000000543 -0.000000364 18 6 -0.000000138 -0.000000361 -0.000000463 19 6 -0.000000236 -0.000000541 -0.000000000 20 6 -0.000000157 -0.000000463 -0.000000197 21 6 -0.000000441 -0.000000530 -0.000000308 22 6 -0.000000378 -0.000000656 -0.000000223 23 6 -0.000000345 -0.000000395 -0.000000199 24 6 -0.000000063 -0.000000252 -0.000000089 25 6 -0.000000200 -0.000000217 -0.000000251 26 6 0.000000154 0.000000349 0.000000083 27 6 0.000000306 0.000000544 0.000000164 28 6 0.000000507 0.000000635 0.000000224 29 6 0.000000477 0.000000641 0.000000302 30 6 0.000000354 0.000000445 0.000000127 31 6 0.000000313 0.000000207 0.000000099 32 1 -0.000000372 0.000000252 0.000000865 33 1 -0.000000042 0.000000132 0.000000702 34 1 0.000000061 0.000000098 -0.000000010 35 1 0.000000141 -0.000000084 -0.000000300 36 1 -0.000000251 -0.000000724 -0.000000543 37 1 -0.000000494 -0.000000735 -0.000000426 38 1 -0.000000550 -0.000000799 -0.000000296 39 1 -0.000000049 -0.000000071 -0.000000042 40 1 0.000000016 -0.000000022 -0.000000186 41 1 0.000000359 0.000000508 0.000000204 42 1 0.000000579 0.000000769 0.000000279 43 1 0.000000369 0.000000416 0.000000101 44 1 -0.000000119 -0.000000023 0.000000129 45 1 -0.000000200 -0.000000126 0.000000160 46 1 0.000000376 0.000000147 -0.000000351 47 1 0.000000357 -0.000000040 -0.000000548 48 1 0.000000480 0.000000248 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 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 0.000000377 RMS 0.000000071 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= -7.23D-11 DEPred=-6.74D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00258 0.00322 0.00366 0.00787 Eigenvalues --- 0.00981 0.01035 0.01343 0.01564 0.01656 Eigenvalues --- 0.01825 0.01922 0.02013 0.02122 0.02131 Eigenvalues --- 0.02177 0.02190 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02238 0.02249 0.02263 0.02267 Eigenvalues --- 0.02286 0.02295 0.02307 0.02332 0.02339 Eigenvalues --- 0.02512 0.02546 0.02583 0.03310 0.04348 Eigenvalues --- 0.04731 0.05026 0.05124 0.05465 0.05571 Eigenvalues --- 0.05649 0.05965 0.06601 0.06868 0.06959 Eigenvalues --- 0.07247 0.08310 0.09038 0.09549 0.12709 Eigenvalues --- 0.15452 0.15597 0.15862 0.15987 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16028 0.16043 0.16656 0.17456 0.17584 Eigenvalues --- 0.19251 0.19356 0.21030 0.22033 0.22278 Eigenvalues --- 0.22854 0.23039 0.23291 0.23561 0.23810 Eigenvalues --- 0.24097 0.24646 0.24916 0.24987 0.25045 Eigenvalues --- 0.25126 0.25415 0.25844 0.26073 0.26739 Eigenvalues --- 0.27962 0.29264 0.29562 0.30492 0.31181 Eigenvalues --- 0.32887 0.34046 0.34324 0.34608 0.34723 Eigenvalues --- 0.34732 0.34949 0.35061 0.35276 0.35470 Eigenvalues --- 0.35533 0.35569 0.35591 0.35620 0.35657 Eigenvalues --- 0.35846 0.36009 0.36101 0.36341 0.37763 Eigenvalues --- 0.39620 0.39739 0.40463 0.42456 0.42812 Eigenvalues --- 0.43442 0.44283 0.46096 0.46252 0.46645 Eigenvalues --- 0.47249 0.47281 0.47473 0.47948 0.48299 Eigenvalues --- 0.48498 0.49079 0.50316 0.52066 0.52308 Eigenvalues --- 0.53116 0.53982 0.55582 0.59693 0.61099 Eigenvalues --- 0.66441 0.74006 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.13769607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67948 0.32052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84351 -0.00000 -0.00000 0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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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 0.000025 0.000004 NO Predicted change in Energy=-1.960003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928257 6.666799 2 9 0 -2.010739 10.807686 2.820759 3 9 0 2.349013 9.406343 -0.071950 4 8 0 1.087311 8.425773 4.448300 5 7 0 1.127536 11.186779 5.096717 6 7 0 2.119171 10.907680 5.972495 7 7 0 2.735345 12.581989 4.589388 8 7 0 -0.487349 7.382559 6.488946 9 7 0 3.761468 4.252720 11.999755 10 6 0 3.055891 11.767502 5.628241 11 6 0 1.517485 12.184090 4.282631 12 6 0 -0.104800 10.428555 5.106725 13 6 0 -0.056365 9.192573 4.169302 14 6 0 -1.346836 8.332262 4.367490 15 6 0 -1.354431 7.107848 3.441634 16 6 0 -1.471173 7.876931 5.798366 17 6 0 -2.190567 7.235638 8.031528 18 6 0 -0.870982 7.018649 7.765216 19 6 0 2.981972 4.723796 11.286249 20 6 0 0.123611 6.437373 8.684358 21 6 0 -0.112500 6.380294 10.061752 22 6 0 0.818362 5.817767 10.916923 23 6 0 2.013413 5.306414 10.402803 24 6 0 2.264334 5.366735 9.029868 25 6 0 1.324698 5.928438 8.182160 26 6 0 0.058722 9.653787 2.719806 27 6 0 1.168858 9.310343 1.952776 28 6 0 1.266857 9.753446 0.645387 29 6 0 0.295526 10.538306 0.050607 30 6 0 -0.817124 10.888802 0.804693 31 6 0 -0.912044 10.444210 2.109790 32 1 0 4.002415 11.814549 6.147847 33 1 0 0.888637 12.583473 3.500054 34 1 0 0.945320 8.005935 5.317360 35 1 0 -2.208103 8.961274 4.132532 36 1 0 -2.740512 7.011540 8.932606 37 1 0 -1.024893 6.794513 10.475510 38 1 0 0.629578 5.779350 11.983384 39 1 0 3.192211 4.971525 8.633070 40 1 0 1.514461 5.970915 7.116932 41 1 0 1.950851 8.701008 2.384541 42 1 0 0.412443 10.864217 -0.975671 43 1 0 -1.611959 11.500800 0.395482 44 1 0 -0.927134 11.085605 4.823356 45 1 0 -0.254331 10.104964 6.136242 46 1 0 -0.464719 6.500680 3.615417 47 1 0 -2.238556 6.494287 3.627278 48 1 0 -1.365830 7.414832 2.394507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416545 0.000000 4 O 4.654323 4.233239 4.794379 0.000000 5 N 5.468539 3.895185 5.601525 2.836410 0.000000 6 N 5.941247 5.196114 6.232348 3.089946 1.352119 7 N 7.652997 5.366705 5.653500 4.473260 2.188389 8 N 2.551934 5.244788 7.428728 2.780663 4.360991 9 N 9.344261 12.670435 13.201550 9.032716 10.132656 10 C 7.223352 5.871452 6.210228 4.053976 2.082861 11 C 6.630907 4.059547 5.231605 3.786482 1.345149 12 C 4.113037 3.000331 5.821065 2.421939 1.446947 13 C 4.043268 2.871713 4.880549 1.404926 2.497715 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701007 3.808546 5.598558 2.951679 5.053429 16 C 1.736377 4.212672 7.168928 2.944444 4.266228 17 C 1.719250 6.320125 9.538664 5.000043 5.935860 18 C 2.540901 6.332732 8.802875 4.100834 5.337440 19 C 8.190258 11.558780 12.301853 8.003245 9.138894 20 C 3.985958 7.618194 9.510001 4.777723 6.036215 21 C 4.702076 8.696959 10.858543 6.093799 7.020795 22 C 6.074454 9.922247 11.660879 6.979765 7.924435 23 C 6.760555 10.195351 11.253555 6.785585 7.969819 24 C 6.291630 9.296947 9.958348 5.633281 7.115820 25 C 4.977304 7.979776 9.015286 4.498305 6.099916 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648915 3.661569 28 C 7.587671 4.072628 1.343918 4.032009 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912367 2.344316 3.604249 4.792625 4.721437 31 C 5.598894 1.358205 4.058528 3.679693 3.692294 32 H 8.002598 6.945596 6.871614 4.782269 3.124724 33 H 6.827776 3.467167 4.998607 4.269088 2.134750 34 H 4.145760 4.777144 5.742487 0.975546 3.193690 35 H 2.841845 2.273530 6.216354 3.353539 4.124198 36 H 2.455346 7.231733 10.616986 6.063109 6.863560 37 H 4.426092 8.699004 11.377777 6.591637 7.270238 38 H 6.772661 10.780034 12.706007 7.999410 8.770087 39 H 7.115437 9.742403 9.805915 5.820200 7.442987 40 H 4.917237 7.367394 8.011159 3.651080 5.606801 41 H 6.571764 4.508057 2.586576 2.254009 3.769988 42 H 8.859715 4.504208 2.586969 5.985058 6.122851 43 H 7.344888 2.553703 4.504946 5.759096 5.450234 44 H 4.190035 2.293869 6.125120 3.357583 2.075242 45 H 3.523580 3.817226 6.768095 2.732917 2.039728 46 H 4.200585 4.644562 5.473266 2.609305 5.166145 47 H 3.440305 4.394062 6.573442 3.932697 5.958969 48 H 4.593690 3.479807 4.883603 3.355290 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405322 0.000000 9 N 9.127622 11.195678 7.630030 0.000000 10 C 1.317289 1.358439 5.702902 9.877549 0.000000 11 C 2.201566 1.317425 5.651715 11.291417 2.085883 12 C 2.434166 3.601575 3.366744 10.030096 3.471992 13 C 3.305458 4.411152 2.973659 10.014690 4.294753 14 C 4.606737 5.896916 2.478150 10.049323 5.724890 15 C 5.736715 6.928913 3.180159 10.371385 6.778242 16 C 4.701737 6.426041 1.299697 8.886656 5.971582 17 C 6.024728 8.043408 2.302628 7.750571 7.337499 18 C 5.222970 7.351342 1.381474 6.858665 6.522162 19 C 8.198830 10.327632 6.489941 1.156987 9.035060 20 C 5.596436 7.832384 2.467080 5.385033 6.807965 21 C 6.496122 8.747458 3.729611 4.825977 7.662684 22 C 7.214338 9.458711 4.874468 3.504821 8.268980 23 C 7.142338 9.340823 5.087482 2.591568 8.101164 24 C 6.330139 8.485258 4.253421 3.507517 7.291600 25 C 5.505148 7.692053 2.874884 4.829070 6.604104 26 C 4.049406 4.385661 4.434308 11.357787 4.680792 27 C 4.428626 4.484337 5.199635 11.543092 4.807034 28 C 5.516953 5.070726 6.545649 12.860900 5.664441 29 C 6.207324 5.543455 7.212755 13.939278 6.343543 30 C 5.943767 5.459930 6.686794 13.796032 6.248118 31 C 4.931893 4.901220 5.360138 12.569315 5.465813 32 H 2.097562 2.150169 6.317979 9.564734 1.080792 33 H 3.230397 2.144057 6.154374 12.243346 3.145152 34 H 3.198007 4.967334 1.952883 8.165276 4.324412 35 H 5.089131 6.144589 3.317532 10.940725 6.149934 36 H 6.896280 8.937475 3.344529 7.700275 8.193674 37 H 6.861518 9.070871 4.065396 5.629679 8.054777 38 H 8.040487 10.265541 5.831522 3.484194 9.062714 39 H 6.593027 8.630136 4.893825 3.489313 7.431882 40 H 5.103632 7.182294 2.528706 5.642977 6.180018 41 H 4.215584 4.531975 4.952703 10.747928 4.598488 42 H 7.154846 6.270287 8.285655 14.942876 7.170453 43 H 6.736186 6.136520 7.440091 14.699236 7.017245 44 H 3.260698 3.963289 4.084134 10.962300 4.120354 45 H 2.510912 4.179303 2.755029 9.206313 3.738939 46 H 5.626185 6.940559 3.005893 9.654590 6.647223 47 H 6.630827 7.919941 3.470576 10.541503 7.735750 48 H 6.094852 6.952457 4.187744 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800845 2.546285 1.563563 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975925 2.527143 1.506716 2.481795 17 C 7.231255 4.806205 4.827133 3.916585 4.667182 18 C 6.671952 4.391134 4.280204 3.673765 4.351441 19 C 10.336894 8.958736 8.936017 8.923499 9.275025 20 C 7.371759 5.364807 5.292377 4.938437 5.488197 21 C 8.350997 6.398498 6.529399 6.144785 6.774784 22 C 9.221316 7.474623 7.595055 7.342060 7.890836 23 C 9.219809 7.666263 7.631694 7.541354 7.940115 24 C 8.340885 6.828313 6.606647 6.600959 6.881519 25 C 7.374054 5.634963 5.353966 5.240913 5.571475 26 C 3.312528 2.514834 1.525451 2.537102 2.999974 27 C 3.715937 3.580502 2.535355 3.621629 3.665333 28 C 4.381824 4.716010 3.805715 4.764997 4.657181 29 C 4.702320 5.073129 4.347236 5.118541 5.097986 30 C 4.384543 4.384828 3.844026 4.417014 4.640880 31 C 3.694730 3.103790 2.557415 3.121951 3.619506 32 H 3.128973 4.458040 5.221407 6.626498 7.627085 33 H 1.080455 2.865655 3.583172 4.880838 5.917536 34 H 4.342236 2.648812 1.931197 2.502542 3.100607 35 H 4.928395 2.743328 2.164446 1.092082 2.154364 36 H 8.155248 5.767177 5.886478 4.952467 5.664034 37 H 8.594357 6.548029 6.815938 6.306840 7.048560 38 H 10.055380 8.333237 8.554560 8.271965 8.869199 39 H 8.587905 7.285915 6.949513 7.077618 7.224047 40 H 6.829115 5.151067 4.640593 4.617620 4.799061 41 H 3.990290 3.823664 2.730554 3.865592 3.818442 42 H 5.532894 6.119876 5.430001 6.168892 6.061743 43 H 5.036887 5.061329 4.689296 5.087905 5.351951 44 H 2.734084 1.090068 2.183941 2.822209 4.232528 45 H 3.301207 1.089484 2.177269 2.732128 4.177779 46 H 6.056026 4.216840 2.778458 2.167587 1.091074 47 H 6.849174 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607399 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228051 0.000000 21 C 4.718302 3.028496 2.501375 3.717409 1.398650 22 C 5.973421 4.403353 3.772170 2.452423 2.418872 23 C 6.320659 5.197913 4.267125 1.434582 2.793470 24 C 5.540550 4.933115 3.762762 2.453494 2.418334 25 C 4.158845 3.753471 2.486647 3.719286 1.397793 26 C 3.869798 6.254690 5.767535 10.306996 6.776829 27 C 4.879856 7.248542 6.572462 10.556397 7.393287 28 C 6.129544 8.535116 7.920948 11.893987 8.770883 29 C 6.575779 8.987957 8.559434 12.933103 9.559752 30 C 5.868213 8.213349 7.964286 12.739837 9.098864 31 C 4.528702 6.855402 6.612109 11.493211 7.768672 32 H 6.751825 7.928915 7.026132 8.816079 7.098804 33 H 5.744779 7.656049 7.228771 11.259725 8.076931 34 H 2.467275 4.218276 3.204011 7.109714 3.804244 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596987 2.931637 37 H 4.821460 2.743435 2.723899 4.582589 2.157507 38 H 6.860571 5.068644 4.645480 2.670945 3.401848 39 H 6.182563 5.870465 4.631785 2.673000 3.401125 40 H 3.779620 4.020354 2.684839 4.592613 2.146828 41 H 4.903423 7.154518 6.304343 9.804175 6.939060 42 H 7.639337 10.053451 9.635282 13.952130 10.629982 43 H 6.507181 8.765591 8.657465 13.625006 9.866912 44 H 3.397384 5.168256 5.019743 9.875359 6.133307 45 H 2.561054 3.946410 3.543890 8.121158 4.481848 46 H 2.769888 4.797995 4.201687 8.595270 5.103362 47 H 2.685927 4.466467 4.389504 9.436546 5.581857 48 H 3.436698 5.699852 5.407989 10.257102 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040476 9.082117 9.041511 7.941059 6.731882 27 C 8.716798 9.626882 9.388699 8.175410 7.089908 28 C 10.096965 11.008867 10.748981 9.515130 8.452040 29 C 10.847976 11.858907 11.725689 10.547439 9.403841 30 C 10.320673 11.430110 11.458565 10.375071 9.144377 31 C 8.965958 10.097717 10.184759 9.151918 7.891064 32 H 7.860172 8.297208 8.025995 7.273325 6.779004 33 H 9.085020 10.039405 10.093000 9.195253 8.148727 34 H 5.125520 6.013261 5.855764 4.742140 3.559073 35 H 6.797696 8.066541 8.396159 7.543692 6.170758 36 H 2.929145 4.245962 5.260109 5.269092 4.273431 37 H 1.084082 2.132244 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281468 9.077288 8.707452 7.441506 6.456904 42 H 11.925009 12.925371 12.764088 11.565579 10.443179 43 H 11.041048 12.202625 12.315040 11.278520 10.015364 44 H 7.088327 8.241871 8.554303 7.783680 6.553524 45 H 5.413217 6.510426 6.809720 6.096520 4.911464 46 H 6.457073 7.444774 7.323662 6.168455 4.938078 47 H 6.777579 7.933559 8.086904 7.122877 5.810673 48 H 7.837587 8.941638 8.944133 7.835867 6.553262 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654474 5.647895 6.481395 7.248873 7.254947 33 H 3.143343 3.631250 4.037478 4.053785 3.611994 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089584 36 H 7.308630 8.323803 9.604949 10.027238 9.208450 37 H 8.336704 9.153084 10.518494 11.155182 10.503860 38 H 10.057386 10.647620 12.031198 12.851086 12.375887 39 H 8.167560 8.218615 9.506673 10.631957 10.600586 40 H 5.917554 6.159523 7.499983 8.501753 8.334643 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728908 3.973031 4.903435 4.957173 4.024983 45 H 3.460289 4.489797 5.708507 6.125771 5.418168 46 H 3.319367 3.650637 4.732855 5.439509 5.223023 47 H 4.010416 4.727007 5.639300 5.963911 5.412875 48 H 2.673591 3.195736 3.931866 4.243826 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122777 4.159046 0.000000 34 H 4.436608 4.953895 4.925410 0.000000 35 H 2.823181 7.125531 4.807302 3.501508 0.000000 36 H 7.853492 8.734463 8.586605 5.257774 5.208228 37 H 9.127886 8.318849 9.264483 5.652946 6.806483 38 H 11.028389 9.047272 10.877963 7.035144 8.933809 39 H 9.452427 7.325280 9.465519 5.024948 8.083089 40 H 7.139312 6.424725 7.563028 2.775552 5.630841 41 H 3.363095 5.297690 4.176865 3.177365 4.518862 42 H 3.383894 8.033402 4.818165 6.932241 6.048321 43 H 2.131927 8.044212 4.130803 6.555809 4.557425 44 H 2.788379 5.156170 2.700326 3.637924 2.575054 45 H 4.093897 4.587232 3.794584 2.552577 3.023260 46 H 4.244813 7.389566 6.232596 2.674063 3.059627 47 H 4.434444 8.579520 6.846438 3.908775 2.518380 48 H 3.076380 7.890699 5.746278 3.772782 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317543 0.000000 38 H 4.709888 2.457948 0.000000 39 H 6.280812 4.949933 4.294680 0.000000 40 H 4.741769 4.290300 4.949956 2.472306 0.000000 41 H 8.230453 8.829132 10.120259 7.382015 5.480819 42 H 11.088652 12.237564 13.922648 11.609429 9.520981 43 H 9.711312 11.140052 13.116361 11.557220 9.248353 44 H 6.064015 7.097174 9.046860 8.298488 6.114077 45 H 4.854897 5.511997 7.326752 6.668208 4.602254 46 H 5.806265 6.889195 8.469986 6.394396 4.056897 47 H 5.354066 6.961423 8.863511 7.541220 5.151383 48 H 6.693216 8.111945 9.929905 8.103404 5.716842 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955854 4.499716 0.000000 45 H 4.572656 7.183339 6.061999 1.771437 0.000000 46 H 3.491630 6.394369 6.056842 4.763873 4.403372 47 H 4.895421 6.878315 5.991853 4.922462 4.823799 48 H 3.557348 5.139904 4.555416 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937950713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000001 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2934 903. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000062 -0.000000491 -0.000000591 2 9 0.000000122 0.000000064 0.000000023 3 9 0.000000466 0.000000901 0.000000452 4 8 -0.000000108 0.000000280 0.000000073 5 7 -0.000000067 -0.000000524 0.000000642 6 7 -0.000000542 0.000000355 0.000000159 7 7 -0.000000142 0.000000458 0.000000916 8 7 0.000000132 -0.000000343 0.000000120 9 7 -0.000000311 -0.000000517 0.000000014 10 6 -0.000000403 0.000000104 0.000000710 11 6 0.000000030 0.000000495 0.000000662 12 6 -0.000000172 0.000000123 0.000000367 13 6 0.000000438 0.000000144 -0.000000058 14 6 0.000000026 -0.000000246 -0.000000238 15 6 0.000000592 0.000000082 -0.000000408 16 6 -0.000000236 0.000000010 -0.000000390 17 6 -0.000000056 -0.000000589 -0.000000375 18 6 -0.000000118 -0.000000354 -0.000000519 19 6 -0.000000475 -0.000000373 -0.000000224 20 6 -0.000000200 -0.000000436 -0.000000202 21 6 -0.000000312 -0.000000511 -0.000000475 22 6 -0.000000268 -0.000000671 -0.000000255 23 6 -0.000000412 -0.000000370 -0.000000243 24 6 -0.000000113 -0.000000265 -0.000000055 25 6 -0.000000293 -0.000000242 -0.000000074 26 6 0.000000166 0.000000324 0.000000085 27 6 0.000000261 0.000000566 0.000000200 28 6 0.000000775 0.000000534 0.000000091 29 6 0.000000390 0.000000676 0.000000328 30 6 0.000000319 0.000000464 0.000000082 31 6 0.000000247 0.000000231 0.000000178 32 1 -0.000000418 0.000000273 0.000000827 33 1 -0.000000286 0.000000256 0.000000380 34 1 0.000000006 0.000000075 0.000000073 35 1 0.000000158 -0.000000076 -0.000000322 36 1 -0.000000275 -0.000000747 -0.000000528 37 1 -0.000000487 -0.000000674 -0.000000428 38 1 -0.000000510 -0.000000743 -0.000000331 39 1 -0.000000132 -0.000000117 -0.000000027 40 1 -0.000000025 -0.000000086 -0.000000189 41 1 0.000000380 0.000000501 0.000000208 42 1 0.000000598 0.000000779 0.000000244 43 1 0.000000375 0.000000418 0.000000091 44 1 -0.000000158 -0.000000011 0.000000091 45 1 -0.000000202 -0.000000116 0.000000102 46 1 0.000000345 0.000000148 -0.000000362 47 1 0.000000357 -0.000000023 -0.000000542 48 1 0.000000477 0.000000264 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000916 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000079 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= 1.82D-11 DEPred=-1.96D-11 R=-9.28D-01 Trust test=-9.28D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00273 0.00326 0.00385 0.00786 Eigenvalues --- 0.00983 0.01032 0.01354 0.01498 0.01648 Eigenvalues --- 0.01825 0.01922 0.02016 0.02121 0.02130 Eigenvalues --- 0.02176 0.02190 0.02216 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02248 0.02264 0.02268 Eigenvalues --- 0.02287 0.02294 0.02307 0.02324 0.02333 Eigenvalues --- 0.02513 0.02526 0.02584 0.03313 0.04305 Eigenvalues --- 0.04723 0.04982 0.05117 0.05456 0.05562 Eigenvalues --- 0.05644 0.05966 0.06590 0.06830 0.06959 Eigenvalues --- 0.07241 0.08312 0.09028 0.09502 0.12655 Eigenvalues --- 0.15426 0.15488 0.15861 0.15972 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16029 0.16042 0.16663 0.17401 0.17579 Eigenvalues --- 0.19102 0.19357 0.21039 0.22029 0.22181 Eigenvalues --- 0.22736 0.23043 0.23207 0.23551 0.23796 Eigenvalues --- 0.24061 0.24646 0.24901 0.24986 0.25043 Eigenvalues --- 0.25126 0.25383 0.25836 0.25882 0.26571 Eigenvalues --- 0.27804 0.29223 0.29560 0.30432 0.31173 Eigenvalues --- 0.32867 0.33891 0.34240 0.34606 0.34691 Eigenvalues --- 0.34727 0.34950 0.35029 0.35276 0.35469 Eigenvalues --- 0.35533 0.35565 0.35588 0.35609 0.35653 Eigenvalues --- 0.35843 0.35964 0.36098 0.36307 0.37621 Eigenvalues --- 0.39548 0.39742 0.40393 0.42422 0.42812 Eigenvalues --- 0.43435 0.44096 0.45931 0.46100 0.46643 Eigenvalues --- 0.47230 0.47273 0.47463 0.47894 0.48279 Eigenvalues --- 0.48482 0.49001 0.50300 0.52080 0.52291 Eigenvalues --- 0.53106 0.53974 0.55533 0.59640 0.61263 Eigenvalues --- 0.66252 0.74304 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.31656140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29254657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 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0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 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-3.13768 D47 -1.07267 0.00000 0.00000 0.00000 0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 D50 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 D51 -1.06035 0.00000 0.00000 0.00000 0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 0.00000 0.00000 0.00000 1.04927 D54 0.99923 -0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09459 -0.00000 0.00000 0.00001 0.00001 3.09460 D56 -1.09606 -0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 0.00001 0.00001 -1.14490 D58 0.95045 0.00000 0.00000 0.00001 0.00001 0.95046 D59 3.04298 0.00000 0.00000 0.00001 0.00001 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11213 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38022 -0.00000 0.00000 -0.00002 -0.00002 2.38020 D64 -0.79137 -0.00000 0.00000 -0.00001 -0.00001 -0.79138 D65 -1.75134 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0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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 0.000050 0.000004 NO Predicted change in Energy=-3.873802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928255 6.666794 2 9 0 -2.010747 10.807672 2.820756 3 9 0 2.349024 9.406371 -0.071946 4 8 0 1.087315 8.425779 4.448300 5 7 0 1.127522 11.186780 5.096725 6 7 0 2.119149 10.907686 5.972513 7 7 0 2.735323 12.582008 4.589421 8 7 0 -0.487344 7.382547 6.488937 9 7 0 3.761463 4.252711 11.999754 10 6 0 3.055866 11.767518 5.628274 11 6 0 1.517470 12.184099 4.282648 12 6 0 -0.104811 10.428551 5.106724 13 6 0 -0.056364 9.192571 4.169298 14 6 0 -1.346830 8.332249 4.367481 15 6 0 -1.354410 7.107836 3.441625 16 6 0 -1.471169 7.876920 5.798357 17 6 0 -2.190559 7.235641 8.031525 18 6 0 -0.870976 7.018646 7.765209 19 6 0 2.981968 4.723788 11.286247 20 6 0 0.123615 6.437370 8.684352 21 6 0 -0.112456 6.380379 10.061757 22 6 0 0.818404 5.817851 10.916929 23 6 0 2.013412 5.306408 10.402799 24 6 0 2.264294 5.366641 9.029853 25 6 0 1.324660 5.928348 8.182144 26 6 0 0.058723 9.653789 2.719804 27 6 0 1.168864 9.310355 1.952776 28 6 0 1.266863 9.753463 0.645389 29 6 0 0.295527 10.538318 0.050609 30 6 0 -0.817127 10.888803 0.804693 31 6 0 -0.912048 10.444206 2.109788 32 1 0 4.002383 11.814571 6.147891 33 1 0 0.888627 12.583477 3.500065 34 1 0 0.945323 8.005935 5.317357 35 1 0 -2.208100 8.961254 4.132518 36 1 0 -2.740501 7.011544 8.932606 37 1 0 -1.024814 6.794672 10.475518 38 1 0 0.629652 5.779503 11.983398 39 1 0 3.192138 4.971362 8.633049 40 1 0 1.514392 5.970758 7.116908 41 1 0 1.950860 8.701025 2.384541 42 1 0 0.412445 10.864233 -0.975668 43 1 0 -1.611966 11.500796 0.395481 44 1 0 -0.927146 11.085598 4.823352 45 1 0 -0.254346 10.104957 6.136239 46 1 0 -0.464697 6.500672 3.615415 47 1 0 -2.238534 6.494270 3.627261 48 1 0 -1.365802 7.414821 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468521 3.895188 5.601526 2.836406 0.000000 6 N 5.941224 5.196116 6.232357 3.089947 1.352118 7 N 7.652978 5.366715 5.653516 4.473264 2.188389 8 N 2.551934 5.244786 7.428730 2.780662 4.360990 9 N 9.344257 12.670435 13.201558 9.032719 10.132658 10 C 7.223329 5.871458 6.210246 4.053980 2.082861 11 C 6.630892 4.059556 5.231610 3.786482 1.345149 12 C 4.113021 3.000329 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701018 3.808549 5.598559 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320115 9.538665 5.000039 5.935841 18 C 2.540900 6.332725 8.802876 4.100831 5.337428 19 C 8.190254 11.558779 12.301860 8.003247 9.138895 20 C 3.985956 7.618189 9.510004 4.777722 6.036206 21 C 4.702077 8.696926 10.858519 6.093768 7.020724 22 C 6.074454 9.922219 11.660860 6.979740 7.924375 23 C 6.760551 10.195349 11.253560 6.785587 7.969818 24 C 6.291624 9.296971 9.958380 5.633314 7.115880 25 C 4.977298 7.979801 9.015319 4.498343 6.099982 26 C 5.268109 2.371569 3.619470 2.356631 3.023598 27 C 6.426089 3.620120 2.345527 2.648918 3.661570 28 C 7.587670 4.072628 1.343917 4.032011 4.678483 29 C 7.827864 3.614577 2.348014 4.942614 5.155192 30 C 6.912360 2.344317 3.604249 4.792626 4.721440 31 C 5.598886 1.358205 4.058528 3.679693 3.692296 32 H 8.002573 6.945603 6.871637 4.782274 3.124723 33 H 6.827763 3.467177 4.998603 4.269085 2.134750 34 H 4.145755 4.777143 5.742489 0.975546 3.193689 35 H 2.841845 2.273527 6.216351 3.353538 4.124201 36 H 2.455348 7.231724 10.616987 6.063104 6.863539 37 H 4.426094 8.698943 11.377730 6.591582 7.270115 38 H 6.772663 10.779991 12.705972 7.999371 8.769993 39 H 7.115430 9.742447 9.805972 5.820258 7.443094 40 H 4.917226 7.367446 8.011221 3.651162 5.606932 41 H 6.571764 4.508056 2.586576 2.254012 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122853 43 H 7.344880 2.553704 4.504946 5.759096 5.450238 44 H 4.190021 2.293867 6.125115 3.357583 2.075243 45 H 3.523559 3.817222 6.768096 2.732917 2.039727 46 H 4.200593 4.644567 5.473275 2.609306 5.166145 47 H 3.440324 4.394061 6.573442 3.932697 5.958968 48 H 4.593701 3.479811 4.883600 3.355283 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405321 0.000000 9 N 9.127624 11.195677 7.630029 0.000000 10 C 1.317289 1.358439 5.702898 9.877548 0.000000 11 C 2.201565 1.317425 5.651715 11.291419 2.085883 12 C 2.434165 3.601575 3.366746 10.030101 3.471991 13 C 3.305459 4.411157 2.973660 10.014692 4.294757 14 C 4.606736 5.896922 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180154 10.371378 6.778245 16 C 4.701730 6.426038 1.299698 8.886655 5.971577 17 C 6.024702 8.043385 2.302629 7.750566 7.337472 18 C 5.222953 7.351328 1.381473 6.858663 6.522144 19 C 8.198830 10.327630 6.489940 1.156987 9.035057 20 C 5.596423 7.832372 2.467079 5.385031 6.807950 21 C 6.496036 8.747371 3.729601 4.825977 7.662591 22 C 7.214265 9.458634 4.874461 3.504821 8.268897 23 C 7.142334 9.340818 5.087480 2.591568 8.101157 24 C 6.330211 8.485330 4.253427 3.507516 7.291677 25 C 5.505225 7.692128 2.874893 4.829069 6.604184 26 C 4.049411 4.385672 4.434308 11.357790 4.680802 27 C 4.428633 4.484351 5.199636 11.543097 4.807048 28 C 5.516962 5.070742 6.545650 12.860906 5.664458 29 C 6.207332 5.543472 7.212755 13.939283 6.343559 30 C 5.943773 5.459946 6.686794 13.796036 6.248131 31 C 4.931897 4.901234 5.360137 12.569317 5.465824 32 H 2.097562 2.150169 6.317974 9.564731 1.080791 33 H 3.230396 2.144058 6.154375 12.243348 3.145152 34 H 3.198008 4.967337 1.952882 8.165278 4.324415 35 H 5.089133 6.144596 3.317533 10.940725 6.149938 36 H 6.896250 8.937448 3.344529 7.700266 8.193642 37 H 6.861373 9.070724 4.065378 5.629681 8.054621 38 H 8.040373 10.265419 5.831512 3.484193 9.062585 39 H 6.593156 8.630269 4.893835 3.489312 7.432024 40 H 5.103786 7.182443 2.528724 5.642978 6.180178 41 H 4.215592 4.531987 4.952705 10.747935 4.598502 42 H 7.154855 6.270305 8.285655 14.942882 7.170470 43 H 6.736192 6.136536 7.440091 14.699239 7.017258 44 H 3.260696 3.963288 4.084138 10.962306 4.120352 45 H 2.510908 4.179300 2.755032 9.206319 3.738936 46 H 5.626184 6.940567 3.005885 9.654579 6.647227 47 H 6.630826 7.919947 3.470575 10.541498 7.735752 48 H 6.094849 6.952463 4.187739 11.337933 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527141 1.506716 2.481796 17 C 7.231237 4.806191 4.827127 3.916586 4.667190 18 C 6.671941 4.391127 4.280200 3.673764 4.351441 19 C 10.336894 8.958740 8.936019 8.923497 9.275018 20 C 7.371751 5.364804 5.292375 4.938436 5.488194 21 C 8.350923 6.398445 6.529367 6.144774 6.774791 22 C 9.221252 7.474581 7.595030 7.342051 7.890840 23 C 9.219807 7.666265 7.631695 7.541353 7.940108 24 C 8.340948 6.828361 6.606677 6.600966 6.881502 25 C 7.374122 5.635018 5.354000 5.240921 5.571458 26 C 3.312535 2.514833 1.525451 2.537102 2.999975 27 C 3.715943 3.580502 2.535355 3.621630 3.665334 28 C 4.381831 4.716009 3.805715 4.764998 4.657183 29 C 4.702328 5.073127 4.347236 5.118540 5.097988 30 C 4.384553 4.384826 3.844026 4.417014 4.640883 31 C 3.694740 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221412 6.626500 7.627088 33 H 1.080455 2.865656 3.583173 4.880842 5.917540 34 H 4.342237 2.648813 1.931197 2.502540 3.100601 35 H 4.928401 2.743331 2.164447 1.092082 2.154363 36 H 8.155228 5.767162 5.886473 4.952468 5.664044 37 H 8.594229 6.547933 6.815880 6.306818 7.048571 38 H 10.055278 8.333170 8.554520 8.271952 8.869209 39 H 8.588019 7.285997 6.949564 7.077631 7.224023 40 H 6.829249 5.151171 4.640663 4.617637 4.799029 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532903 6.119875 5.430001 6.168892 6.061746 43 H 5.036898 5.061328 4.689296 5.087904 5.351955 44 H 2.734084 1.090068 2.183941 2.822213 4.232531 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056032 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540554 4.933106 3.762760 2.453494 2.418334 25 C 4.158850 3.753461 2.486645 3.719286 1.397793 26 C 3.869797 6.254685 5.767532 10.306998 6.776828 27 C 4.879857 7.248541 6.572461 10.556402 7.393287 28 C 6.129544 8.535116 7.920947 11.893993 8.770884 29 C 6.575778 8.987954 8.559431 12.933107 9.559751 30 C 5.868211 8.213344 7.964282 12.739839 9.098862 31 C 4.528700 6.855396 6.612105 11.493213 7.768669 32 H 6.751818 7.928885 7.026111 8.816074 7.098786 33 H 5.744778 7.656035 7.228762 11.259725 8.076924 34 H 2.467273 4.218272 3.204007 7.109716 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821444 2.743450 2.723895 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870453 4.631784 2.672999 3.401125 40 H 3.779629 4.020337 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939062 42 H 7.639336 10.053449 9.635280 13.952135 10.629982 43 H 6.507179 8.765585 8.657460 13.625008 9.866910 44 H 3.397384 5.168245 5.019739 9.875364 6.133306 45 H 2.561049 3.946391 3.543881 8.121163 4.481844 46 H 2.769888 4.798001 4.201684 8.595259 5.103356 47 H 2.685931 4.466483 4.389510 9.436541 5.581860 48 H 3.436698 5.699860 5.407988 10.257093 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040447 9.082092 9.041512 7.941089 6.731915 27 C 8.716771 9.626861 9.388703 8.175442 7.089942 28 C 10.096940 11.008846 10.748985 9.515162 8.452072 29 C 10.847948 11.858883 11.725691 10.547468 9.403872 30 C 10.320643 11.430085 11.458566 10.375099 9.144406 31 C 8.965927 10.097691 10.184759 9.151945 7.891093 32 H 7.860069 8.297114 8.025986 7.273408 6.779087 33 H 9.084954 10.039348 10.092998 9.195310 8.148788 34 H 5.125491 6.013238 5.855765 4.742171 3.559111 35 H 6.797684 8.066533 8.396159 7.543702 6.170769 36 H 2.929159 4.245969 5.260100 5.269074 4.273411 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077268 8.707457 7.441540 6.456940 42 H 11.924982 12.925349 12.764091 11.565608 10.443209 43 H 11.041018 12.202600 12.315040 11.278547 10.015392 44 H 7.088278 8.241832 8.554306 7.783727 6.553576 45 H 5.413160 6.510382 6.809724 6.096571 4.911523 46 H 6.457079 7.444777 7.323652 6.168432 4.938054 47 H 6.777604 7.933579 8.086901 7.122851 5.810644 48 H 7.837589 8.941639 8.944125 7.835851 6.553247 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654486 5.647912 6.481416 7.248892 7.254963 33 H 3.143345 3.631248 4.037476 4.053787 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336648 9.153033 10.518444 11.155129 10.503804 38 H 10.057347 10.647584 12.031161 12.851047 12.375846 39 H 8.167612 8.218671 9.506728 10.632009 10.600636 40 H 5.917619 6.159590 7.500045 8.501812 8.334699 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319373 3.650645 4.732864 5.439519 5.223032 47 H 4.010415 4.727007 5.639300 5.963910 5.412874 48 H 2.673589 3.195732 3.931864 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506596 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953899 4.925409 0.000000 35 H 2.823178 7.125535 4.807309 3.501508 0.000000 36 H 7.853486 8.734425 8.586589 5.257769 5.208230 37 H 9.127828 8.318681 9.264365 5.652895 6.806460 38 H 11.028348 9.047127 10.877871 7.035108 8.933795 39 H 9.452476 7.325437 9.465622 5.025000 8.083106 40 H 7.139369 6.424893 7.563147 2.775638 5.630861 41 H 3.363095 5.297708 4.176861 3.177368 4.518860 42 H 3.383894 8.033423 4.818167 6.932242 6.048318 43 H 2.131928 8.044226 4.130812 6.555810 4.557422 44 H 2.788376 5.156167 2.700326 3.637926 2.575060 45 H 4.093894 4.587227 3.794584 2.552580 3.023262 46 H 4.244820 7.389571 6.232601 2.674057 3.059627 47 H 4.434443 8.579523 6.846441 3.908772 2.518377 48 H 3.076383 7.890701 5.746281 3.772773 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317584 0.000000 38 H 4.709903 2.457952 0.000000 39 H 6.280787 4.949933 4.294679 0.000000 40 H 4.741741 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829084 10.120224 7.382073 5.480890 42 H 11.088650 12.237512 13.922609 11.609481 9.521038 43 H 9.711306 11.139995 13.116320 11.557268 9.248406 44 H 6.064003 7.097082 9.046797 8.298565 6.114172 45 H 4.854877 5.511892 7.326682 6.668292 4.602363 46 H 5.806272 6.889208 8.469996 6.394364 4.056853 47 H 5.354085 6.961464 8.863544 7.541177 5.151325 48 H 6.693226 8.111950 9.929909 8.103384 5.716816 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572658 7.183337 6.061997 1.771437 0.000000 46 H 3.491636 6.394379 6.056851 4.763877 4.403371 47 H 4.895421 6.878315 5.991852 4.922466 4.823799 48 H 3.557340 5.139905 4.555421 4.423388 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937489900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000048 0.000013 -0.000021 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000164 -0.000000443 -0.000000411 2 9 0.000000128 0.000000102 -0.000000077 3 9 0.000000697 0.000000812 0.000000278 4 8 0.000000258 0.000000121 0.000000042 5 7 -0.000000165 0.000000443 0.000000267 6 7 -0.000000157 0.000000035 0.000000628 7 7 -0.000000355 0.000000330 0.000000617 8 7 -0.000000128 -0.000000113 -0.000000414 9 7 -0.000000512 -0.000000408 -0.000000174 10 6 -0.000000341 0.000000151 0.000000843 11 6 -0.000000394 0.000000106 0.000000605 12 6 -0.000000086 -0.000000052 0.000000112 13 6 -0.000000063 0.000000147 0.000000093 14 6 0.000000210 0.000000016 -0.000000226 15 6 0.000000278 0.000000108 -0.000000345 16 6 0.000000166 -0.000000318 -0.000000240 17 6 -0.000000343 -0.000000476 -0.000000499 18 6 -0.000000088 -0.000000413 -0.000000299 19 6 -0.000000218 -0.000000507 0.000000006 20 6 -0.000000205 -0.000000389 -0.000000272 21 6 -0.000000413 -0.000000611 -0.000000265 22 6 -0.000000533 -0.000000555 -0.000000269 23 6 -0.000000262 -0.000000476 -0.000000131 24 6 -0.000000157 -0.000000220 -0.000000207 25 6 -0.000000004 -0.000000209 -0.000000260 26 6 0.000000268 0.000000304 0.000000095 27 6 0.000000424 0.000000455 0.000000176 28 6 0.000000305 0.000000708 0.000000425 29 6 0.000000509 0.000000637 0.000000170 30 6 0.000000392 0.000000428 0.000000168 31 6 0.000000207 0.000000311 0.000000058 32 1 -0.000000351 0.000000272 0.000000851 33 1 -0.000000059 0.000000297 0.000000622 34 1 0.000000098 0.000000087 0.000000000 35 1 0.000000101 -0.000000078 -0.000000233 36 1 -0.000000301 -0.000000694 -0.000000582 37 1 -0.000000448 -0.000000784 -0.000000342 38 1 -0.000000580 -0.000000773 -0.000000256 39 1 -0.000000006 -0.000000096 -0.000000087 40 1 0.000000069 -0.000000079 -0.000000135 41 1 0.000000353 0.000000526 0.000000229 42 1 0.000000571 0.000000770 0.000000311 43 1 0.000000337 0.000000427 0.000000124 44 1 -0.000000156 -0.000000062 0.000000154 45 1 -0.000000270 -0.000000113 0.000000133 46 1 0.000000453 0.000000137 -0.000000335 47 1 0.000000443 -0.000000028 -0.000000572 48 1 0.000000491 0.000000168 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000210 RMS 0.000000057 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= 1.50D-11 DEPred=-3.87D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00257 0.00321 0.00365 0.00787 Eigenvalues --- 0.00979 0.01034 0.01345 0.01560 0.01655 Eigenvalues --- 0.01825 0.01922 0.02014 0.02122 0.02131 Eigenvalues --- 0.02177 0.02190 0.02215 0.02223 0.02227 Eigenvalues --- 0.02237 0.02238 0.02249 0.02263 0.02267 Eigenvalues --- 0.02287 0.02295 0.02307 0.02330 0.02335 Eigenvalues --- 0.02513 0.02541 0.02584 0.03308 0.04349 Eigenvalues --- 0.04725 0.05047 0.05122 0.05471 0.05572 Eigenvalues --- 0.05652 0.05965 0.06612 0.06883 0.06960 Eigenvalues --- 0.07244 0.08311 0.09050 0.09552 0.12706 Eigenvalues --- 0.15454 0.15610 0.15855 0.15981 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16043 0.16658 0.17434 0.17572 Eigenvalues --- 0.19242 0.19384 0.21036 0.22034 0.22268 Eigenvalues --- 0.22814 0.23031 0.23271 0.23560 0.23793 Eigenvalues --- 0.24097 0.24647 0.24912 0.24987 0.25044 Eigenvalues --- 0.25124 0.25413 0.25843 0.25995 0.26732 Eigenvalues --- 0.27944 0.29285 0.29564 0.30491 0.31193 Eigenvalues --- 0.32894 0.34053 0.34307 0.34610 0.34713 Eigenvalues --- 0.34729 0.34953 0.35060 0.35292 0.35471 Eigenvalues --- 0.35533 0.35569 0.35592 0.35613 0.35653 Eigenvalues --- 0.35847 0.35998 0.36105 0.36332 0.37822 Eigenvalues --- 0.39635 0.39807 0.40475 0.42455 0.42812 Eigenvalues --- 0.43443 0.44238 0.46095 0.46216 0.46643 Eigenvalues --- 0.47264 0.47279 0.47488 0.47950 0.48304 Eigenvalues --- 0.48496 0.49086 0.50381 0.52110 0.52304 Eigenvalues --- 0.53127 0.53975 0.55587 0.59707 0.61343 Eigenvalues --- 0.66375 0.74702 1.30057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.55819968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52074 0.47926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 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0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 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=-2.847535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928254 6.666796 2 9 0 -2.010743 10.807679 2.820757 3 9 0 2.349018 9.406357 -0.071948 4 8 0 1.087313 8.425775 4.448299 5 7 0 1.127529 11.186778 5.096722 6 7 0 2.119160 10.907681 5.972506 7 7 0 2.735336 12.581997 4.589407 8 7 0 -0.487347 7.382553 6.488941 9 7 0 3.761467 4.252719 11.999755 10 6 0 3.055879 11.767507 5.628260 11 6 0 1.517479 12.184093 4.282641 12 6 0 -0.104806 10.428552 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346833 8.332255 4.367485 15 6 0 -1.354421 7.107842 3.441628 16 6 0 -1.471171 7.876925 5.798361 17 6 0 -2.190563 7.235638 8.031526 18 6 0 -0.870979 7.018647 7.765212 19 6 0 2.981971 4.723795 11.286248 20 6 0 0.123613 6.437372 8.684355 21 6 0 -0.112477 6.380338 10.061754 22 6 0 0.818384 5.817812 10.916926 23 6 0 2.013413 5.306413 10.402801 24 6 0 2.264314 5.366689 9.029860 25 6 0 1.324678 5.928393 8.182152 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168860 9.310349 1.952776 28 6 0 1.266860 9.753455 0.645388 29 6 0 0.295527 10.538313 0.050609 30 6 0 -0.817125 10.888804 0.804693 31 6 0 -0.912046 10.444208 2.109789 32 1 0 4.002399 11.814556 6.147872 33 1 0 0.888634 12.583475 3.500061 34 1 0 0.945321 8.005935 5.317358 35 1 0 -2.208102 8.961264 4.132525 36 1 0 -2.740507 7.011540 8.932605 37 1 0 -1.024852 6.794594 10.475514 38 1 0 0.629616 5.779430 11.983391 39 1 0 3.192175 4.971443 8.633059 40 1 0 1.514426 5.970835 7.116919 41 1 0 1.950855 8.701017 2.384541 42 1 0 0.412444 10.864226 -0.975669 43 1 0 -1.611962 11.500799 0.395482 44 1 0 -0.927140 11.085602 4.823353 45 1 0 -0.254340 10.104960 6.136240 46 1 0 -0.464709 6.500675 3.615415 47 1 0 -2.238545 6.494278 3.627268 48 1 0 -1.365816 7.414826 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468531 3.895188 5.601525 2.836407 0.000000 6 N 5.941235 5.196116 6.232353 3.089946 1.352118 7 N 7.652989 5.366712 5.653509 4.473262 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360989 9 N 9.344259 12.670434 13.201554 9.032717 10.132654 10 C 7.223341 5.871456 6.210238 4.053977 2.082861 11 C 6.630901 4.059553 5.231608 3.786481 1.345149 12 C 4.113030 3.000331 5.821064 2.421938 1.446947 13 C 4.043265 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701012 3.808547 5.598559 2.951678 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320120 9.538664 5.000041 5.935850 18 C 2.540900 6.332729 8.802875 4.100832 5.337433 19 C 8.190256 11.558779 12.301855 8.003245 9.138892 20 C 3.985957 7.618191 9.510002 4.777722 6.036208 21 C 4.702076 8.696942 10.858530 6.093782 7.020757 22 C 6.074454 9.922232 11.660869 6.979751 7.924402 23 C 6.760553 10.195349 11.253557 6.785585 7.969816 24 C 6.291627 9.296959 9.958364 5.633297 7.115848 25 C 4.977301 7.979789 9.015303 4.498324 6.099948 26 C 5.268112 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827866 3.614576 2.348014 4.942613 5.155191 30 C 6.912364 2.344316 3.604249 4.792626 4.721439 31 C 5.598891 1.358205 4.058528 3.679693 3.692296 32 H 8.002585 6.945601 6.871627 4.782270 3.124723 33 H 6.827771 3.467174 4.998604 4.269086 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193688 35 H 2.841845 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231729 10.616986 6.063107 6.863550 37 H 4.426093 8.698973 11.377753 6.591609 7.270173 38 H 6.772662 10.780011 12.705988 7.999389 8.770036 39 H 7.115433 9.742426 9.805944 5.820229 7.443039 40 H 4.917231 7.367421 8.011191 3.651122 5.606866 41 H 6.571764 4.508057 2.586576 2.254011 3.769987 42 H 8.859714 4.504208 2.586969 5.985059 6.122852 43 H 7.344885 2.553704 4.504946 5.759096 5.450237 44 H 4.190030 2.293868 6.125116 3.357583 2.075242 45 H 3.523570 3.817223 6.768096 2.732918 2.039728 46 H 4.200588 4.644565 5.473271 2.609306 5.166145 47 H 3.440314 4.394062 6.573442 3.932697 5.958969 48 H 4.593695 3.479809 4.883602 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405320 0.000000 9 N 9.127619 11.195672 7.630030 0.000000 10 C 1.317288 1.358439 5.702898 9.877542 0.000000 11 C 2.201565 1.317425 5.651714 11.291414 2.085883 12 C 2.434166 3.601575 3.366745 10.030097 3.471991 13 C 3.305459 4.411154 2.973659 10.014690 4.294755 14 C 4.606736 5.896919 2.478149 10.049323 5.724891 15 C 5.736713 6.928916 3.180157 10.371382 6.778243 16 C 4.701732 6.426039 1.299697 8.886656 5.971578 17 C 6.024714 8.043396 2.302629 7.750568 7.337484 18 C 5.222960 7.351333 1.381473 6.858664 6.522150 19 C 8.198826 10.327625 6.489940 1.156987 9.035052 20 C 5.596427 7.832375 2.467079 5.385032 6.807954 21 C 6.496075 8.747410 3.729606 4.825977 7.662633 22 C 7.214297 9.458668 4.874465 3.504821 8.268933 23 C 7.142332 9.340816 5.087481 2.591568 8.101155 24 C 6.330172 8.485290 4.253424 3.507516 7.291634 25 C 5.505184 7.692088 2.874889 4.829069 6.604141 26 C 4.049409 4.385667 4.434308 11.357788 4.680798 27 C 4.428630 4.484345 5.199636 11.543094 4.807041 28 C 5.516958 5.070735 6.545649 12.860902 5.664451 29 C 6.207329 5.543465 7.212755 13.939280 6.343553 30 C 5.943771 5.459940 6.686794 13.796033 6.248126 31 C 4.931896 4.901229 5.360137 12.569316 5.465820 32 H 2.097562 2.150169 6.317974 9.564725 1.080791 33 H 3.230396 2.144058 6.154373 12.243343 3.145152 34 H 3.198006 4.967334 1.952882 8.165276 4.324412 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896264 8.937461 3.344529 7.700270 8.193657 37 H 6.861441 9.070793 4.065387 5.629680 8.054694 38 H 8.040425 10.265474 5.831517 3.484193 9.062643 39 H 6.593089 8.630200 4.893830 3.489312 7.431950 40 H 5.103708 7.182367 2.528715 5.642978 6.180096 41 H 4.215588 4.531981 4.952704 10.747931 4.598495 42 H 7.154851 6.270298 8.285655 14.942878 7.170463 43 H 6.736190 6.136530 7.440091 14.699237 7.017253 44 H 3.260697 3.963288 4.084136 10.962302 4.120353 45 H 2.510910 4.179302 2.755030 9.206315 3.738937 46 H 5.626184 6.940563 3.005889 9.654585 6.647225 47 H 6.630826 7.919944 3.470576 10.541502 7.735750 48 H 6.094850 6.952460 4.187742 11.337938 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231246 4.806199 4.827130 3.916586 4.667186 18 C 6.671946 4.391130 4.280202 3.673765 4.351441 19 C 10.336890 8.958736 8.936018 8.923498 9.275022 20 C 7.371753 5.364805 5.292376 4.938436 5.488196 21 C 8.350957 6.398470 6.529382 6.144779 6.774788 22 C 9.221280 7.474600 7.595042 7.342055 7.890839 23 C 9.219804 7.666263 7.631694 7.541353 7.940112 24 C 8.340914 6.828337 6.606662 6.600963 6.881511 25 C 7.374086 5.634990 5.353983 5.240917 5.571467 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715940 3.580502 2.535355 3.621630 3.665334 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702325 5.073128 4.347236 5.118541 5.097987 30 C 4.384550 4.384827 3.844026 4.417015 4.640882 31 C 3.694736 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626498 7.627086 33 H 1.080455 2.865656 3.583172 4.880841 5.917539 34 H 4.342235 2.648812 1.931196 2.502541 3.100604 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155239 5.767171 5.886476 4.952468 5.664038 37 H 8.594290 6.547979 6.815908 6.306828 7.048566 38 H 10.055325 8.333202 8.554538 8.271958 8.869204 39 H 8.587960 7.285956 6.949539 7.077625 7.224035 40 H 6.829182 5.151120 4.640629 4.617629 4.799045 41 H 3.990291 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119875 5.430001 6.168892 6.061745 43 H 5.036894 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540552 4.933110 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879856 7.248541 6.572461 10.556399 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770884 29 C 6.575779 8.987955 8.559432 12.933105 9.559751 30 C 5.868212 8.213347 7.964284 12.739838 9.098862 31 C 4.528701 6.855399 6.612107 11.493211 7.768670 32 H 6.751820 7.928898 7.026119 8.816069 7.098791 33 H 5.744779 7.656043 7.228766 11.259722 8.076926 34 H 2.467274 4.218274 3.204008 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053450 9.635281 13.952132 10.629982 43 H 6.507180 8.765589 8.657463 13.625006 9.866911 44 H 3.397385 5.168253 5.019742 9.875361 6.133307 45 H 2.561052 3.946401 3.543885 8.121160 4.481846 46 H 2.769888 4.797997 4.201685 8.595265 5.103359 47 H 2.685930 4.466475 4.389507 9.436545 5.581859 48 H 3.436698 5.699856 5.407989 10.257098 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082104 9.041511 7.941074 6.731899 27 C 8.716784 9.626871 9.388700 8.175426 7.089925 28 C 10.096952 11.008856 10.748982 9.515146 8.452056 29 C 10.847961 11.858894 11.725690 10.547453 9.403856 30 C 10.320657 11.430097 11.458565 10.375085 9.144392 31 C 8.965941 10.097703 10.184758 9.151932 7.891079 32 H 7.860115 8.297154 8.025984 7.273362 6.779042 33 H 9.084985 10.039374 10.092996 9.195280 8.148756 34 H 5.125505 6.013249 5.855764 4.742155 3.559092 35 H 6.797690 8.066537 8.396159 7.543697 6.170764 36 H 2.929152 4.245966 5.260104 5.269083 4.273420 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281455 9.077277 8.707453 7.441523 6.456922 42 H 11.924995 12.925359 12.764089 11.565593 10.443195 43 H 11.041032 12.202611 12.315040 11.278533 10.015378 44 H 7.088302 8.241851 8.554304 7.783704 6.553551 45 H 5.413187 6.510402 6.809721 6.096546 4.911494 46 H 6.457076 7.444776 7.323657 6.168444 4.938066 47 H 6.777592 7.933570 8.086904 7.122865 5.810659 48 H 7.837588 8.941639 8.944129 7.835859 6.553254 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481407 7.248884 7.254956 33 H 3.143345 3.631249 4.037477 4.053787 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308628 8.323803 9.604949 10.027237 9.208448 37 H 8.336675 9.153057 10.518468 11.155155 10.503831 38 H 10.057365 10.647601 12.031178 12.851065 12.375865 39 H 8.167586 8.218643 9.506701 10.631983 10.600611 40 H 5.917587 6.159557 7.500014 8.501783 8.334671 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319370 3.650642 4.732860 5.439515 5.223028 47 H 4.010415 4.727007 5.639300 5.963910 5.412875 48 H 2.673590 3.195734 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953895 4.925409 0.000000 35 H 2.823180 7.125533 4.807307 3.501508 0.000000 36 H 7.853490 8.734442 8.586598 5.257771 5.208229 37 H 9.127856 8.318759 9.264422 5.652919 6.806471 38 H 11.028368 9.047192 10.877913 7.035125 8.933801 39 H 9.452452 7.325354 9.465569 5.024974 8.083098 40 H 7.139341 6.424807 7.563087 2.775596 5.630852 41 H 3.363095 5.297700 4.176862 3.177366 4.518861 42 H 3.383894 8.033414 4.818167 6.932242 6.048320 43 H 2.131928 8.044221 4.130809 6.555809 4.557424 44 H 2.788377 5.156168 2.700326 3.637925 2.575058 45 H 4.093895 4.587230 3.794584 2.552579 3.023261 46 H 4.244817 7.389568 6.232599 2.674060 3.059627 47 H 4.434444 8.579521 6.846440 3.908774 2.518378 48 H 3.076382 7.890700 5.746280 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829107 10.120240 7.382044 5.480855 42 H 11.088651 12.237537 13.922627 11.609455 9.521010 43 H 9.711310 11.140023 13.116340 11.557244 9.248380 44 H 6.064011 7.097127 9.046827 8.298527 6.114126 45 H 4.854888 5.511942 7.326716 6.668251 4.602310 46 H 5.806268 6.889202 8.469992 6.394380 4.056875 47 H 5.354075 6.961444 8.863529 7.541200 5.151354 48 H 6.693221 8.111948 9.929908 8.103394 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491633 6.394375 6.056847 4.763875 4.403372 47 H 4.895421 6.878315 5.991853 4.922465 4.823799 48 H 3.557344 5.139905 4.555419 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938302612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000022 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2452 582. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000055 -0.000000461 -0.000000517 2 9 0.000000131 0.000000086 -0.000000019 3 9 0.000000582 0.000000853 0.000000365 4 8 0.000000089 0.000000191 0.000000059 5 7 -0.000000183 0.000000027 0.000000424 6 7 -0.000000313 0.000000135 0.000000459 7 7 -0.000000283 0.000000333 0.000000797 8 7 0.000000006 -0.000000244 -0.000000115 9 7 -0.000000366 -0.000000481 -0.000000040 10 6 -0.000000305 0.000000217 0.000000735 11 6 -0.000000185 0.000000314 0.000000583 12 6 -0.000000157 0.000000019 0.000000203 13 6 0.000000171 0.000000137 0.000000015 14 6 0.000000148 -0.000000071 -0.000000234 15 6 0.000000418 0.000000085 -0.000000385 16 6 -0.000000079 -0.000000154 -0.000000344 17 6 -0.000000126 -0.000000562 -0.000000467 18 6 -0.000000147 -0.000000378 -0.000000340 19 6 -0.000000455 -0.000000390 -0.000000201 20 6 -0.000000207 -0.000000398 -0.000000312 21 6 -0.000000347 -0.000000593 -0.000000340 22 6 -0.000000324 -0.000000655 -0.000000262 23 6 -0.000000341 -0.000000413 -0.000000197 24 6 -0.000000171 -0.000000235 -0.000000090 25 6 -0.000000094 -0.000000246 -0.000000119 26 6 0.000000218 0.000000311 0.000000083 27 6 0.000000338 0.000000508 0.000000198 28 6 0.000000532 0.000000631 0.000000257 29 6 0.000000464 0.000000651 0.000000242 30 6 0.000000351 0.000000448 0.000000134 31 6 0.000000231 0.000000262 0.000000113 32 1 -0.000000402 0.000000265 0.000000839 33 1 -0.000000144 0.000000265 0.000000545 34 1 0.000000063 0.000000074 0.000000037 35 1 0.000000125 -0.000000073 -0.000000274 36 1 -0.000000295 -0.000000711 -0.000000553 37 1 -0.000000478 -0.000000700 -0.000000373 38 1 -0.000000544 -0.000000734 -0.000000309 39 1 -0.000000093 -0.000000109 -0.000000057 40 1 0.000000019 -0.000000093 -0.000000165 41 1 0.000000363 0.000000516 0.000000216 42 1 0.000000584 0.000000774 0.000000278 43 1 0.000000354 0.000000421 0.000000108 44 1 -0.000000154 -0.000000042 0.000000136 45 1 -0.000000232 -0.000000121 0.000000116 46 1 0.000000406 0.000000147 -0.000000343 47 1 0.000000405 -0.000000023 -0.000000555 48 1 0.000000484 0.000000216 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000357 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 0.000000019 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= -2.14D-11 DEPred=-2.85D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00266 0.00325 0.00375 0.00788 Eigenvalues --- 0.00981 0.01033 0.01352 0.01511 0.01650 Eigenvalues --- 0.01824 0.01922 0.02017 0.02122 0.02131 Eigenvalues --- 0.02177 0.02190 0.02216 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02248 0.02263 0.02267 Eigenvalues --- 0.02287 0.02294 0.02307 0.02324 0.02335 Eigenvalues --- 0.02513 0.02533 0.02583 0.03310 0.04322 Eigenvalues --- 0.04720 0.04994 0.05118 0.05461 0.05564 Eigenvalues --- 0.05647 0.05966 0.06595 0.06843 0.06959 Eigenvalues --- 0.07232 0.08312 0.09045 0.09523 0.12678 Eigenvalues --- 0.15434 0.15539 0.15852 0.15969 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16043 0.16655 0.17370 0.17575 Eigenvalues --- 0.19162 0.19358 0.21040 0.22031 0.22194 Eigenvalues --- 0.22721 0.23039 0.23213 0.23551 0.23785 Eigenvalues --- 0.24068 0.24647 0.24901 0.24987 0.25043 Eigenvalues --- 0.25127 0.25392 0.25815 0.25859 0.26612 Eigenvalues --- 0.27812 0.29232 0.29562 0.30449 0.31181 Eigenvalues --- 0.32876 0.33929 0.34245 0.34607 0.34684 Eigenvalues --- 0.34727 0.34951 0.35039 0.35288 0.35469 Eigenvalues --- 0.35533 0.35566 0.35589 0.35604 0.35652 Eigenvalues --- 0.35843 0.35972 0.36100 0.36304 0.37721 Eigenvalues --- 0.39577 0.39794 0.40417 0.42440 0.42813 Eigenvalues --- 0.43440 0.44134 0.45922 0.46098 0.46641 Eigenvalues --- 0.47235 0.47273 0.47463 0.47910 0.48276 Eigenvalues --- 0.48475 0.48997 0.50340 0.52096 0.52296 Eigenvalues --- 0.53115 0.53969 0.55565 0.59696 0.61423 Eigenvalues --- 0.66262 0.74846 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.00589452D-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= 2.27092896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.595855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928252 6.666794 2 9 0 -2.010744 10.807676 2.820758 3 9 0 2.349020 9.406364 -0.071947 4 8 0 1.087314 8.425776 4.448299 5 7 0 1.127526 11.186779 5.096724 6 7 0 2.119156 10.907683 5.972508 7 7 0 2.735329 12.582003 4.589413 8 7 0 -0.487346 7.382550 6.488939 9 7 0 3.761465 4.252718 11.999756 10 6 0 3.055873 11.767513 5.628265 11 6 0 1.517473 12.184096 4.282645 12 6 0 -0.104808 10.428551 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346831 8.332252 4.367483 15 6 0 -1.354416 7.107839 3.441626 16 6 0 -1.471170 7.876921 5.798359 17 6 0 -2.190562 7.235637 8.031524 18 6 0 -0.870978 7.018646 7.765210 19 6 0 2.981970 4.723794 11.286248 20 6 0 0.123614 6.437371 8.684353 21 6 0 -0.112466 6.380361 10.061755 22 6 0 0.818395 5.817834 10.916928 23 6 0 2.013412 5.306411 10.402800 24 6 0 2.264303 5.366663 9.029856 25 6 0 1.324668 5.928368 8.182148 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168862 9.310352 1.952776 28 6 0 1.266862 9.753460 0.645389 29 6 0 0.295527 10.538317 0.050610 30 6 0 -0.817126 10.888805 0.804694 31 6 0 -0.912046 10.444208 2.109789 32 1 0 4.002392 11.814564 6.147879 33 1 0 0.888629 12.583477 3.500064 34 1 0 0.945322 8.005934 5.317357 35 1 0 -2.208101 8.961259 4.132521 36 1 0 -2.740505 7.011538 8.932604 37 1 0 -1.024832 6.794637 10.475516 38 1 0 0.629635 5.779472 11.983395 39 1 0 3.192155 4.971399 8.633054 40 1 0 1.514407 5.970792 7.116913 41 1 0 1.950857 8.701020 2.384540 42 1 0 0.412445 10.864231 -0.975667 43 1 0 -1.611963 11.500800 0.395483 44 1 0 -0.927143 11.085599 4.823354 45 1 0 -0.254342 10.104958 6.136240 46 1 0 -0.464703 6.500673 3.615414 47 1 0 -2.238540 6.494274 3.627263 48 1 0 -1.365809 7.414824 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468528 3.895186 5.601525 2.836407 0.000000 6 N 5.941232 5.196114 6.232354 3.089947 1.352118 7 N 7.652985 5.366711 5.653512 4.473264 2.188389 8 N 2.551934 5.244786 7.428730 2.780662 4.360989 9 N 9.344258 12.670433 13.201556 9.032718 10.132654 10 C 7.223337 5.871456 6.210240 4.053979 2.082861 11 C 6.630897 4.059552 5.231610 3.786483 1.345149 12 C 4.113027 3.000330 5.821064 2.421938 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701014 3.808549 5.598558 2.951677 5.053428 16 C 1.736377 4.212668 7.168929 2.944443 4.266224 17 C 1.719250 6.320118 9.538664 5.000040 5.935847 18 C 2.540900 6.332726 8.802876 4.100831 5.337431 19 C 8.190255 11.558778 12.301858 8.003245 9.138892 20 C 3.985957 7.618189 9.510003 4.777722 6.036207 21 C 4.702077 8.696932 10.858524 6.093774 7.020739 22 C 6.074454 9.922224 11.660864 6.979745 7.924387 23 C 6.760552 10.195348 11.253559 6.785586 7.969816 24 C 6.291626 9.296965 9.958373 5.633306 7.115865 25 C 4.977299 7.979795 9.015312 4.498334 6.099967 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661570 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827865 3.614576 2.348014 4.942614 5.155191 30 C 6.912362 2.344316 3.604249 4.792626 4.721438 31 C 5.598889 1.358205 4.058528 3.679693 3.692295 32 H 8.002582 6.945600 6.871630 4.782273 3.124723 33 H 6.827767 3.467173 4.998605 4.269087 2.134750 34 H 4.145757 4.777143 5.742489 0.975546 3.193689 35 H 2.841846 2.273528 6.216352 3.353538 4.124201 36 H 2.455348 7.231727 10.616986 6.063106 6.863546 37 H 4.426094 8.698956 11.377740 6.591594 7.270141 38 H 6.772663 10.779998 12.705979 7.999379 8.770012 39 H 7.115431 9.742437 9.805960 5.820244 7.443068 40 H 4.917229 7.367434 8.011208 3.651144 5.606903 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859713 4.504208 2.586969 5.985059 6.122852 43 H 7.344883 2.553704 4.504946 5.759096 5.450236 44 H 4.190026 2.293867 6.125116 3.357583 2.075242 45 H 3.523567 3.817223 6.768096 2.732917 2.039728 46 H 4.200590 4.644566 5.473273 2.609305 5.166145 47 H 3.440318 4.394062 6.573441 3.932697 5.958969 48 H 4.593698 3.479811 4.883600 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405321 0.000000 9 N 9.127620 11.195674 7.630029 0.000000 10 C 1.317289 1.358439 5.702899 9.877545 0.000000 11 C 2.201565 1.317425 5.651715 11.291415 2.085883 12 C 2.434165 3.601575 3.366745 10.030097 3.471991 13 C 3.305459 4.411156 2.973659 10.014690 4.294756 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180156 10.371381 6.778244 16 C 4.701732 6.426039 1.299698 8.886656 5.971579 17 C 6.024710 8.043392 2.302629 7.750567 7.337481 18 C 5.222958 7.351332 1.381473 6.858664 6.522149 19 C 8.198827 10.327627 6.489940 1.156987 9.035055 20 C 5.596426 7.832375 2.467079 5.385031 6.807953 21 C 6.496055 8.747390 3.729603 4.825977 7.662611 22 C 7.214280 9.458650 4.874463 3.504821 8.268914 23 C 7.142333 9.340817 5.087480 2.591568 8.101157 24 C 6.330193 8.485312 4.253426 3.507516 7.291658 25 C 5.505206 7.692111 2.874891 4.829069 6.604165 26 C 4.049409 4.385669 4.434308 11.357789 4.680799 27 C 4.428630 4.484348 5.199636 11.543095 4.807044 28 C 5.516959 5.070738 6.545650 12.860904 5.664453 29 C 6.207329 5.543467 7.212755 13.939281 6.343553 30 C 5.943770 5.459941 6.686794 13.796034 6.248126 31 C 4.931895 4.901229 5.360137 12.569316 5.465820 32 H 2.097562 2.150169 6.317976 9.564728 1.080791 33 H 3.230396 2.144058 6.154374 12.243345 3.145152 34 H 3.198008 4.967337 1.952882 8.165277 4.324414 35 H 5.089133 6.144594 3.317533 10.940725 6.149937 36 H 6.896261 8.937457 3.344529 7.700268 8.193652 37 H 6.861405 9.070756 4.065382 5.629680 8.054656 38 H 8.040397 10.265444 5.831514 3.484193 9.062612 39 H 6.593125 8.630238 4.893833 3.489312 7.431991 40 H 5.103751 7.182410 2.528720 5.642978 6.180142 41 H 4.215590 4.531985 4.952705 10.747933 4.598498 42 H 7.154851 6.270299 8.285655 14.942880 7.170464 43 H 6.736189 6.136530 7.440091 14.699237 7.017253 44 H 3.260697 3.963288 4.084136 10.962301 4.120352 45 H 2.510909 4.179301 2.755030 9.206314 3.738937 46 H 5.626184 6.940566 3.005888 9.654583 6.647226 47 H 6.630826 7.919946 3.470576 10.541502 7.735752 48 H 6.094849 6.952461 4.187741 11.337936 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231243 4.806196 4.827129 3.916586 4.667188 18 C 6.671944 4.391128 4.280201 3.673764 4.351442 19 C 10.336891 8.958736 8.936018 8.923497 9.275021 20 C 7.371752 5.364803 5.292375 4.938436 5.488195 21 C 8.350938 6.398455 6.529373 6.144776 6.774790 22 C 9.221264 7.474588 7.595035 7.342052 7.890840 23 C 9.219805 7.666262 7.631694 7.541353 7.940111 24 C 8.340933 6.828349 6.606670 6.600965 6.881507 25 C 7.374106 5.635004 5.353992 5.240920 5.571462 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715942 3.580502 2.535355 3.621629 3.665333 28 C 4.381830 4.716009 3.805715 4.764998 4.657182 29 C 4.702326 5.073127 4.347236 5.118540 5.097988 30 C 4.384549 4.384826 3.844026 4.417014 4.640883 31 C 3.694737 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865656 3.583173 4.880841 5.917540 34 H 4.342237 2.648813 1.931197 2.502541 3.100603 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155235 5.767167 5.886475 4.952468 5.664041 37 H 8.594256 6.547953 6.815892 6.306822 7.048569 38 H 10.055298 8.333182 8.554527 8.271954 8.869207 39 H 8.587993 7.285977 6.949552 7.077628 7.224030 40 H 6.829219 5.151148 4.640648 4.617634 4.799037 41 H 3.990293 3.823665 2.730554 3.865592 3.818440 42 H 5.532900 6.119875 5.430001 6.168892 6.061746 43 H 5.036893 5.061328 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056031 4.216842 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306997 6.776828 27 C 4.879856 7.248541 6.572461 10.556400 7.393287 28 C 6.129544 8.535116 7.920948 11.893991 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559751 30 C 5.868211 8.213345 7.964283 12.739838 9.098862 31 C 4.528700 6.855397 6.612106 11.493211 7.768670 32 H 6.751820 7.928895 7.026118 8.816072 7.098791 33 H 5.744778 7.656039 7.228764 11.259723 8.076925 34 H 2.467274 4.218273 3.204008 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779628 4.020341 2.684836 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804179 6.939061 42 H 7.639336 10.053449 9.635281 13.952133 10.629982 43 H 6.507180 8.765587 8.657461 13.625006 9.866910 44 H 3.397384 5.168249 5.019739 9.875360 6.133305 45 H 2.561051 3.946397 3.543883 8.121159 4.481844 46 H 2.769888 4.797998 4.201685 8.595263 5.103358 47 H 2.685931 4.466479 4.389509 9.436544 5.581860 48 H 3.436698 5.699858 5.407989 10.257096 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082097 9.041511 7.941082 6.731907 27 C 8.716777 9.626865 9.388701 8.175435 7.089934 28 C 10.096945 11.008850 10.748984 9.515154 8.452065 29 C 10.847953 11.858888 11.725690 10.547462 9.403865 30 C 10.320649 11.430090 11.458565 10.375093 9.144400 31 C 8.965933 10.097696 10.184758 9.151939 7.891086 32 H 7.860092 8.297134 8.025986 7.273388 6.779068 33 H 9.084967 10.039359 10.092997 9.195296 8.148774 34 H 5.125497 6.013243 5.855764 4.742163 3.559103 35 H 6.797687 8.066534 8.396159 7.543700 6.170767 36 H 2.929156 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281449 9.077272 8.707455 7.441533 6.456932 42 H 11.924988 12.925353 12.764090 11.565602 10.443203 43 H 11.041024 12.202604 12.315039 11.278540 10.015386 44 H 7.088287 8.241838 8.554303 7.783715 6.553563 45 H 5.413171 6.510389 6.809720 6.096558 4.911508 46 H 6.457078 7.444778 7.323655 6.168439 4.938060 47 H 6.777600 7.933576 8.086904 7.122858 5.810652 48 H 7.837589 8.941639 8.944128 7.835856 6.553251 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481409 7.248885 7.254957 33 H 3.143345 3.631250 4.037478 4.053787 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089582 36 H 7.308628 8.323802 9.604949 10.027237 9.208447 37 H 8.336660 9.153043 10.518454 11.155140 10.503816 38 H 10.057355 10.647591 12.031168 12.851054 12.375854 39 H 8.167600 8.218658 9.506716 10.631998 10.600625 40 H 5.917605 6.159576 7.500032 8.501799 8.334687 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319372 3.650643 4.732862 5.439517 5.223031 47 H 4.010415 4.727006 5.639300 5.963910 5.412875 48 H 2.673589 3.195732 3.931864 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953898 4.925410 0.000000 35 H 2.823179 7.125534 4.807307 3.501508 0.000000 36 H 7.853488 8.734438 8.586594 5.257771 5.208230 37 H 9.127840 8.318719 9.264390 5.652906 6.806464 38 H 11.028356 9.047159 10.877889 7.035116 8.933798 39 H 9.452465 7.325400 9.465598 5.024988 8.083102 40 H 7.139357 6.424855 7.563120 2.775619 5.630857 41 H 3.363095 5.297704 4.176864 3.177367 4.518860 42 H 3.383894 8.033415 4.818167 6.932242 6.048318 43 H 2.131928 8.044220 4.130808 6.555810 4.557423 44 H 2.788376 5.156168 2.700326 3.637925 2.575058 45 H 4.093895 4.587229 3.794583 2.552579 3.023262 46 H 4.244819 7.389570 6.232601 2.674059 3.059627 47 H 4.434443 8.579523 6.846440 3.908773 2.518377 48 H 3.076382 7.890700 5.746280 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829094 10.120231 7.382060 5.480874 42 H 11.088651 12.237523 13.922617 11.609470 9.521026 43 H 9.711308 11.140007 13.116328 11.557257 9.248394 44 H 6.064007 7.097100 9.046808 8.298546 6.114150 45 H 4.854884 5.511913 7.326695 6.668271 4.602338 46 H 5.806269 6.889205 8.469995 6.394372 4.056864 47 H 5.354080 6.961456 8.863538 7.541189 5.151339 48 H 6.693223 8.111949 9.929909 8.103389 5.716823 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491634 6.394377 6.056850 4.763876 4.403372 47 H 4.895420 6.878315 5.991853 4.922465 4.823800 48 H 3.557341 5.139905 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938118456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000014 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000133 -0.000000462 -0.000000425 2 9 0.000000089 0.000000109 -0.000000025 3 9 0.000000637 0.000000831 0.000000329 4 8 0.000000176 0.000000166 0.000000079 5 7 -0.000000176 0.000000249 0.000000354 6 7 -0.000000287 0.000000093 0.000000525 7 7 -0.000000301 0.000000350 0.000000690 8 7 -0.000000075 -0.000000111 -0.000000413 9 7 -0.000000430 -0.000000449 -0.000000102 10 6 -0.000000290 0.000000189 0.000000785 11 6 -0.000000306 0.000000155 0.000000618 12 6 -0.000000090 0.000000014 0.000000159 13 6 0.000000034 0.000000090 0.000000080 14 6 0.000000162 0.000000014 -0.000000237 15 6 0.000000340 0.000000083 -0.000000364 16 6 0.000000172 -0.000000310 -0.000000199 17 6 -0.000000371 -0.000000497 -0.000000441 18 6 -0.000000131 -0.000000368 -0.000000442 19 6 -0.000000477 -0.000000367 -0.000000231 20 6 -0.000000206 -0.000000412 -0.000000189 21 6 -0.000000386 -0.000000645 -0.000000176 22 6 -0.000000400 -0.000000648 -0.000000333 23 6 -0.000000227 -0.000000488 -0.000000066 24 6 -0.000000117 -0.000000229 -0.000000009 25 6 0.000000024 -0.000000219 -0.000000279 26 6 0.000000245 0.000000308 0.000000104 27 6 0.000000390 0.000000483 0.000000176 28 6 0.000000387 0.000000700 0.000000307 29 6 0.000000490 0.000000623 0.000000233 30 6 0.000000383 0.000000433 0.000000142 31 6 0.000000267 0.000000291 0.000000026 32 1 -0.000000369 0.000000265 0.000000849 33 1 -0.000000098 0.000000289 0.000000583 34 1 0.000000078 0.000000094 -0.000000003 35 1 0.000000116 -0.000000083 -0.000000248 36 1 -0.000000292 -0.000000697 -0.000000567 37 1 -0.000000470 -0.000000782 -0.000000386 38 1 -0.000000591 -0.000000786 -0.000000315 39 1 -0.000000038 -0.000000057 -0.000000087 40 1 0.000000055 -0.000000042 -0.000000160 41 1 0.000000363 0.000000519 0.000000231 42 1 0.000000575 0.000000768 0.000000305 43 1 0.000000347 0.000000420 0.000000121 44 1 -0.000000155 -0.000000054 0.000000150 45 1 -0.000000257 -0.000000135 0.000000110 46 1 0.000000429 0.000000144 -0.000000338 47 1 0.000000427 -0.000000025 -0.000000566 48 1 0.000000484 0.000000190 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000317 RMS 0.000000072 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= -2.91D-11 DEPred=-2.60D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00110 0.00261 0.00325 0.00364 0.00788 Eigenvalues --- 0.00974 0.01034 0.01343 0.01563 0.01657 Eigenvalues --- 0.01825 0.01922 0.02016 0.02123 0.02131 Eigenvalues --- 0.02177 0.02190 0.02214 0.02222 0.02227 Eigenvalues --- 0.02237 0.02238 0.02249 0.02263 0.02266 Eigenvalues --- 0.02286 0.02295 0.02308 0.02332 0.02337 Eigenvalues --- 0.02514 0.02541 0.02585 0.03313 0.04359 Eigenvalues --- 0.04725 0.05115 0.05125 0.05474 0.05589 Eigenvalues --- 0.05663 0.05963 0.06623 0.06898 0.06962 Eigenvalues --- 0.07245 0.08317 0.09066 0.09557 0.12712 Eigenvalues --- 0.15483 0.15634 0.15856 0.15986 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16013 Eigenvalues --- 0.16032 0.16051 0.16674 0.17523 0.17576 Eigenvalues --- 0.19247 0.19461 0.21038 0.22036 0.22273 Eigenvalues --- 0.22854 0.23022 0.23287 0.23560 0.23861 Eigenvalues --- 0.24104 0.24646 0.24924 0.24988 0.25043 Eigenvalues --- 0.25124 0.25431 0.25851 0.26110 0.26741 Eigenvalues --- 0.28042 0.29352 0.29567 0.30497 0.31191 Eigenvalues --- 0.32901 0.34113 0.34339 0.34614 0.34726 Eigenvalues --- 0.34749 0.34962 0.35068 0.35300 0.35471 Eigenvalues --- 0.35534 0.35569 0.35592 0.35627 0.35662 Eigenvalues --- 0.35867 0.36001 0.36106 0.36363 0.37951 Eigenvalues --- 0.39660 0.39824 0.40671 0.42511 0.42814 Eigenvalues --- 0.43445 0.44237 0.46095 0.46237 0.46641 Eigenvalues --- 0.47263 0.47285 0.47489 0.47961 0.48332 Eigenvalues --- 0.48510 0.49125 0.50445 0.52117 0.52302 Eigenvalues --- 0.53126 0.53975 0.55615 0.59747 0.61584 Eigenvalues --- 0.66497 0.76770 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.48778981D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.14520 0.85480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 -0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 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 0.000012 0.000004 NO Predicted change in Energy=-2.504966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928250 6.666794 2 9 0 -2.010743 10.807680 2.820759 3 9 0 2.349017 9.406358 -0.071949 4 8 0 1.087313 8.425774 4.448299 5 7 0 1.127530 11.186777 5.096723 6 7 0 2.119161 10.907679 5.972505 7 7 0 2.735336 12.581996 4.589408 8 7 0 -0.487347 7.382553 6.488940 9 7 0 3.761468 4.252723 11.999756 10 6 0 3.055879 11.767506 5.628260 11 6 0 1.517479 12.184093 4.282642 12 6 0 -0.104805 10.428551 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346833 8.332255 4.367485 15 6 0 -1.354422 7.107842 3.441627 16 6 0 -1.471172 7.876923 5.798360 17 6 0 -2.190564 7.235635 8.031524 18 6 0 -0.870980 7.018646 7.765211 19 6 0 2.981971 4.723798 11.286249 20 6 0 0.123613 6.437372 8.684354 21 6 0 -0.112476 6.380341 10.061754 22 6 0 0.818385 5.817816 10.916926 23 6 0 2.013413 5.306415 10.402801 24 6 0 2.264313 5.366687 9.029860 25 6 0 1.324677 5.928390 8.182152 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168860 9.310349 1.952776 28 6 0 1.266860 9.753456 0.645388 29 6 0 0.295526 10.538314 0.050609 30 6 0 -0.817125 10.888805 0.804694 31 6 0 -0.912046 10.444209 2.109790 32 1 0 4.002400 11.814555 6.147872 33 1 0 0.888634 12.583475 3.500062 34 1 0 0.945321 8.005934 5.317358 35 1 0 -2.208102 8.961264 4.132524 36 1 0 -2.740508 7.011535 8.932603 37 1 0 -1.024851 6.794599 10.475513 38 1 0 0.629618 5.779437 11.983391 39 1 0 3.192173 4.971440 8.633059 40 1 0 1.514424 5.970830 7.116919 41 1 0 1.950855 8.701016 2.384540 42 1 0 0.412444 10.864228 -0.975668 43 1 0 -1.611962 11.500802 0.395484 44 1 0 -0.927139 11.085601 4.823355 45 1 0 -0.254339 10.104959 6.136241 46 1 0 -0.464709 6.500675 3.615414 47 1 0 -2.238546 6.494279 3.627266 48 1 0 -1.365816 7.414827 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468533 3.895187 5.601526 2.836408 0.000000 6 N 5.941238 5.196115 6.232353 3.089946 1.352118 7 N 7.652991 5.366710 5.653510 4.473262 2.188389 8 N 2.551933 5.244787 7.428729 2.780662 4.360988 9 N 9.344258 12.670433 13.201554 9.032716 10.132650 10 C 7.223343 5.871455 6.210238 4.053978 2.082861 11 C 6.630902 4.059552 5.231609 3.786482 1.345149 12 C 4.113032 3.000330 5.821064 2.421938 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701011 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320120 9.538664 5.000041 5.935852 18 C 2.540900 6.332728 8.802875 4.100832 5.337433 19 C 8.190256 11.558778 12.301856 8.003244 9.138889 20 C 3.985957 7.618190 9.510002 4.777722 6.036207 21 C 4.702077 8.696940 10.858529 6.093781 7.020753 22 C 6.074454 9.922230 11.660868 6.979750 7.924398 23 C 6.760553 10.195348 11.253557 6.785585 7.969813 24 C 6.291627 9.296959 9.958365 5.633298 7.115848 25 C 4.977301 7.979789 9.015304 4.498325 6.099949 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827866 3.614576 2.348014 4.942613 5.155191 30 C 6.912364 2.344316 3.604249 4.792626 4.721438 31 C 5.598891 1.358205 4.058528 3.679693 3.692295 32 H 8.002588 6.945600 6.871627 4.782271 3.124723 33 H 6.827772 3.467172 4.998605 4.269086 2.134750 34 H 4.145758 4.777143 5.742488 0.975546 3.193688 35 H 2.841846 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231730 10.616986 6.063107 6.863552 37 H 4.426093 8.698969 11.377751 6.591607 7.270169 38 H 6.772662 10.780008 12.705987 7.999388 8.770031 39 H 7.115433 9.742426 9.805946 5.820230 7.443040 40 H 4.917231 7.367422 8.011193 3.651124 5.606869 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859714 4.504208 2.586969 5.985059 6.122852 43 H 7.344885 2.553704 4.504946 5.759096 5.450236 44 H 4.190032 2.293867 6.125117 3.357583 2.075242 45 H 3.523572 3.817223 6.768096 2.732917 2.039728 46 H 4.200587 4.644565 5.473271 2.609306 5.166145 47 H 3.440312 4.394062 6.573441 3.932697 5.958969 48 H 4.593694 3.479810 4.883600 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405320 0.000000 9 N 9.127615 11.195668 7.630029 0.000000 10 C 1.317289 1.358439 5.702897 9.877539 0.000000 11 C 2.201565 1.317425 5.651713 11.291410 2.085883 12 C 2.434166 3.601575 3.366744 10.030094 3.471991 13 C 3.305458 4.411155 2.973659 10.014689 4.294755 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180157 10.371383 6.778244 16 C 4.701733 6.426040 1.299698 8.886656 5.971579 17 C 6.024716 8.043397 2.302628 7.750568 7.337486 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198823 10.327622 6.489940 1.156987 9.035049 20 C 5.596426 7.832375 2.467079 5.385032 6.807953 21 C 6.496072 8.747407 3.729605 4.825977 7.662630 22 C 7.214293 9.458664 4.874464 3.504821 8.268929 23 C 7.142329 9.340814 5.087481 2.591568 8.101153 24 C 6.330172 8.485291 4.253425 3.507516 7.291635 25 C 5.505185 7.692089 2.874889 4.829069 6.604142 26 C 4.049408 4.385667 4.434308 11.357787 4.680797 27 C 4.428630 4.484345 5.199636 11.543093 4.807041 28 C 5.516958 5.070735 6.545649 12.860902 5.664451 29 C 6.207328 5.543465 7.212755 13.939279 6.343552 30 C 5.943770 5.459939 6.686794 13.796032 6.248125 31 C 4.931895 4.901228 5.360137 12.569314 5.465819 32 H 2.097562 2.150169 6.317974 9.564721 1.080791 33 H 3.230396 2.144058 6.154373 12.243340 3.145152 34 H 3.198006 4.967334 1.952882 8.165275 4.324412 35 H 5.089132 6.144593 3.317532 10.940724 6.149937 36 H 6.896267 8.937463 3.344529 7.700270 8.193659 37 H 6.861437 9.070788 4.065386 5.629680 8.054689 38 H 8.040420 10.265469 5.831516 3.484193 9.062638 39 H 6.593090 8.630202 4.893831 3.489312 7.431952 40 H 5.103711 7.182371 2.528716 5.642978 6.180101 41 H 4.215588 4.531982 4.952704 10.747931 4.598496 42 H 7.154850 6.270297 8.285655 14.942878 7.170462 43 H 6.736189 6.136528 7.440091 14.699235 7.017252 44 H 3.260697 3.963288 4.084135 10.962299 4.120353 45 H 2.510910 4.179302 2.755029 9.206312 3.738937 46 H 5.626184 6.940563 3.005890 9.654587 6.647225 47 H 6.630826 7.919945 3.470577 10.541504 7.735751 48 H 6.094850 6.952460 4.187742 11.337939 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231247 4.806200 4.827130 3.916586 4.667185 18 C 6.671946 4.391130 4.280202 3.673765 4.351442 19 C 10.336887 8.958734 8.936016 8.923498 9.275023 20 C 7.371752 5.364803 5.292375 4.938436 5.488196 21 C 8.350953 6.398467 6.529380 6.144779 6.774789 22 C 9.221277 7.474597 7.595040 7.342054 7.890840 23 C 9.219802 7.666261 7.631693 7.541353 7.940113 24 C 8.340914 6.828336 6.606662 6.600963 6.881512 25 C 7.374087 5.634990 5.353984 5.240918 5.571467 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621629 3.665333 28 C 4.381829 4.716010 3.805715 4.764998 4.657182 29 C 4.702325 5.073128 4.347236 5.118541 5.097987 30 C 4.384549 4.384827 3.844026 4.417014 4.640882 31 C 3.694736 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865656 3.583172 4.880841 5.917539 34 H 4.342236 2.648812 1.931196 2.502541 3.100605 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155240 5.767172 5.886476 4.952468 5.664038 37 H 8.594285 6.547975 6.815905 6.306827 7.048567 38 H 10.055319 8.333197 8.554536 8.271957 8.869206 39 H 8.587962 7.285956 6.949540 7.077625 7.224036 40 H 6.829185 5.151122 4.640631 4.617630 4.799045 41 H 3.990292 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119875 5.430001 6.168892 6.061745 43 H 5.036893 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306996 6.776828 27 C 4.879856 7.248541 6.572461 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770883 29 C 6.575779 8.987955 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964284 12.739837 9.098862 31 C 4.528701 6.855399 6.612107 11.493210 7.768670 32 H 6.751821 7.928900 7.026120 8.816066 7.098791 33 H 5.744779 7.656043 7.228765 11.259719 8.076925 34 H 2.467275 4.218274 3.204008 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870458 4.631784 2.673000 3.401125 40 H 3.779626 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657462 13.625005 9.866910 44 H 3.397385 5.168253 5.019741 9.875358 6.133305 45 H 2.561052 3.946402 3.543885 8.121156 4.481844 46 H 2.769888 4.797997 4.201686 8.595267 5.103360 47 H 2.685930 4.466475 4.389508 9.436547 5.581861 48 H 3.436698 5.699856 5.407989 10.257099 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040459 9.082102 9.041510 7.941075 6.731899 27 C 8.716783 9.626870 9.388700 8.175427 7.089926 28 C 10.096951 11.008855 10.748982 9.515147 8.452057 29 C 10.847960 11.858893 11.725689 10.547454 9.403857 30 C 10.320656 11.430095 11.458564 10.375086 9.144393 31 C 8.965940 10.097701 10.184757 9.151932 7.891079 32 H 7.860112 8.297151 8.025982 7.273362 6.779043 33 H 9.084981 10.039370 10.092994 9.195280 8.148757 34 H 5.125503 6.013248 5.855763 4.742155 3.559093 35 H 6.797689 8.066536 8.396159 7.543698 6.170764 36 H 2.929153 4.245966 5.260103 5.269082 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281454 9.077277 8.707453 7.441524 6.456923 42 H 11.924994 12.925358 12.764089 11.565594 10.443196 43 H 11.041031 12.202609 12.315039 11.278534 10.015379 44 H 7.088299 8.241847 8.554301 7.783703 6.553550 45 H 5.413184 6.510399 6.809719 6.096545 4.911494 46 H 6.457078 7.444778 7.323659 6.168446 4.938067 47 H 6.777594 7.933573 8.086906 7.122866 5.810660 48 H 7.837589 8.941640 8.944130 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481407 7.248883 7.254955 33 H 3.143345 3.631250 4.037478 4.053786 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027237 9.208449 37 H 8.336672 9.153055 10.518466 11.155152 10.503828 38 H 10.057363 10.647599 12.031177 12.851063 12.375863 39 H 8.167587 8.218644 9.506703 10.631985 10.600612 40 H 5.917589 6.159560 7.500017 8.501785 8.334673 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319370 3.650641 4.732860 5.439515 5.223029 47 H 4.010415 4.727006 5.639300 5.963910 5.412875 48 H 2.673589 3.195733 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953895 4.925409 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853490 8.734445 8.586599 5.257772 5.208229 37 H 9.127853 8.318755 9.264417 5.652918 6.806469 38 H 11.028365 9.047187 10.877908 7.035123 8.933800 39 H 9.452453 7.325356 9.465570 5.024975 8.083098 40 H 7.139343 6.424811 7.563090 2.775599 5.630853 41 H 3.363095 5.297700 4.176864 3.177366 4.518860 42 H 3.383894 8.033413 4.818167 6.932242 6.048319 43 H 2.131928 8.044219 4.130807 6.555809 4.557424 44 H 2.788377 5.156168 2.700326 3.637925 2.575058 45 H 4.093895 4.587230 3.794583 2.552579 3.023261 46 H 4.244817 7.389569 6.232599 2.674061 3.059627 47 H 4.434444 8.579522 6.846440 3.908774 2.518378 48 H 3.076382 7.890699 5.746280 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317566 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741753 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829105 10.120239 7.382046 5.480857 42 H 11.088652 12.237535 13.922625 11.609457 9.521012 43 H 9.711310 11.140020 13.116337 11.557246 9.248382 44 H 6.064012 7.097122 9.046823 8.298527 6.114127 45 H 4.854889 5.511938 7.326711 6.668250 4.602312 46 H 5.806267 6.889203 8.469993 6.394382 4.056876 47 H 5.354075 6.961446 8.863531 7.541201 5.151354 48 H 6.693221 8.111948 9.929908 8.103396 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491633 6.394375 6.056848 4.763875 4.403372 47 H 4.895420 6.878315 5.991853 4.922465 4.823799 48 H 3.557343 5.139904 4.555419 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938714590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000010 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000061 -0.000000460 -0.000000462 2 9 0.000000101 0.000000091 -0.000000010 3 9 0.000000598 0.000000855 0.000000363 4 8 0.000000110 0.000000191 0.000000083 5 7 -0.000000160 0.000000095 0.000000368 6 7 -0.000000298 0.000000100 0.000000511 7 7 -0.000000343 0.000000344 0.000000771 8 7 0.000000016 -0.000000209 -0.000000275 9 7 -0.000000454 -0.000000436 -0.000000119 10 6 -0.000000313 0.000000219 0.000000741 11 6 -0.000000168 0.000000299 0.000000584 12 6 -0.000000144 0.000000001 0.000000185 13 6 0.000000128 0.000000084 0.000000029 14 6 0.000000132 -0.000000040 -0.000000237 15 6 0.000000401 0.000000089 -0.000000372 16 6 0.000000016 -0.000000208 -0.000000301 17 6 -0.000000284 -0.000000526 -0.000000424 18 6 -0.000000142 -0.000000366 -0.000000384 19 6 -0.000000253 -0.000000508 -0.000000025 20 6 -0.000000199 -0.000000419 -0.000000196 21 6 -0.000000389 -0.000000516 -0.000000329 22 6 -0.000000457 -0.000000538 -0.000000234 23 6 -0.000000317 -0.000000435 -0.000000153 24 6 -0.000000129 -0.000000299 -0.000000199 25 6 -0.000000147 -0.000000253 -0.000000242 26 6 0.000000217 0.000000313 0.000000106 27 6 0.000000362 0.000000507 0.000000183 28 6 0.000000485 0.000000660 0.000000249 29 6 0.000000473 0.000000639 0.000000254 30 6 0.000000364 0.000000439 0.000000121 31 6 0.000000252 0.000000273 0.000000071 32 1 -0.000000391 0.000000265 0.000000852 33 1 -0.000000133 0.000000265 0.000000560 34 1 0.000000061 0.000000087 0.000000013 35 1 0.000000130 -0.000000084 -0.000000267 36 1 -0.000000279 -0.000000699 -0.000000566 37 1 -0.000000424 -0.000000692 -0.000000385 38 1 -0.000000528 -0.000000715 -0.000000268 39 1 -0.000000061 -0.000000160 -0.000000076 40 1 0.000000012 -0.000000120 -0.000000169 41 1 0.000000370 0.000000516 0.000000225 42 1 0.000000581 0.000000772 0.000000291 43 1 0.000000352 0.000000416 0.000000111 44 1 -0.000000159 -0.000000036 0.000000136 45 1 -0.000000237 -0.000000133 0.000000128 46 1 0.000000414 0.000000143 -0.000000341 47 1 0.000000412 -0.000000023 -0.000000560 48 1 0.000000484 0.000000211 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000065 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= -1.23D-11 DEPred=-2.50D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00221 0.00291 0.00342 0.00432 0.00782 Eigenvalues --- 0.00987 0.01028 0.01362 0.01402 0.01646 Eigenvalues --- 0.01824 0.01922 0.02017 0.02121 0.02130 Eigenvalues --- 0.02177 0.02190 0.02215 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02248 0.02264 0.02267 Eigenvalues --- 0.02285 0.02292 0.02308 0.02312 0.02336 Eigenvalues --- 0.02514 0.02517 0.02583 0.03314 0.04255 Eigenvalues --- 0.04712 0.04987 0.05112 0.05445 0.05562 Eigenvalues --- 0.05645 0.05969 0.06591 0.06806 0.06959 Eigenvalues --- 0.07229 0.08313 0.08991 0.09475 0.12613 Eigenvalues --- 0.15372 0.15426 0.15842 0.15946 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16028 0.16046 0.16661 0.17277 0.17564 Eigenvalues --- 0.18990 0.19344 0.21060 0.21875 0.22031 Eigenvalues --- 0.22566 0.23040 0.23180 0.23533 0.23776 Eigenvalues --- 0.24023 0.24647 0.24890 0.24986 0.25042 Eigenvalues --- 0.25126 0.25267 0.25660 0.25840 0.26465 Eigenvalues --- 0.27747 0.29228 0.29561 0.30395 0.31180 Eigenvalues --- 0.32845 0.33677 0.34209 0.34604 0.34661 Eigenvalues --- 0.34727 0.34949 0.35022 0.35284 0.35468 Eigenvalues --- 0.35533 0.35563 0.35584 0.35600 0.35649 Eigenvalues --- 0.35840 0.35962 0.36098 0.36275 0.37619 Eigenvalues --- 0.39520 0.39835 0.40274 0.42348 0.42810 Eigenvalues --- 0.43436 0.44026 0.45717 0.46097 0.46642 Eigenvalues --- 0.47235 0.47268 0.47470 0.47860 0.48252 Eigenvalues --- 0.48458 0.48946 0.50251 0.52088 0.52263 Eigenvalues --- 0.53106 0.53966 0.55533 0.59649 0.61712 Eigenvalues --- 0.66023 0.76424 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.21427165D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52753 0.47247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R34 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 0.00000 1.89772 A21 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A51 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 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Maximum Force 0.000000 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=-1.179190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928256 6.666796 2 9 0 -2.010744 10.807676 2.820756 3 9 0 2.349021 9.406361 -0.071946 4 8 0 1.087314 8.425776 4.448300 5 7 0 1.127526 11.186780 5.096722 6 7 0 2.119158 10.907685 5.972504 7 7 0 2.735329 12.582005 4.589408 8 7 0 -0.487346 7.382551 6.488940 9 7 0 3.761464 4.252713 11.999754 10 6 0 3.055874 11.767514 5.628260 11 6 0 1.517473 12.184098 4.282642 12 6 0 -0.104807 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346832 8.332253 4.367484 15 6 0 -1.354417 7.107840 3.441628 16 6 0 -1.471170 7.876924 5.798361 17 6 0 -2.190562 7.235640 8.031527 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981969 4.723790 11.286247 20 6 0 0.123613 6.437371 8.684354 21 6 0 -0.112471 6.380350 10.061756 22 6 0 0.818390 5.817822 10.916927 23 6 0 2.013412 5.306409 10.402800 24 6 0 2.264307 5.366672 9.029858 25 6 0 1.324672 5.928378 8.182150 26 6 0 0.058723 9.653788 2.719805 27 6 0 1.168862 9.310351 1.952777 28 6 0 1.266862 9.753457 0.645389 29 6 0 0.295528 10.538314 0.050609 30 6 0 -0.817125 10.888803 0.804693 31 6 0 -0.912046 10.444207 2.109789 32 1 0 4.002394 11.814566 6.147872 33 1 0 0.888627 12.583478 3.500062 34 1 0 0.945322 8.005935 5.317359 35 1 0 -2.208101 8.961261 4.132523 36 1 0 -2.740505 7.011543 8.932606 37 1 0 -1.024841 6.794617 10.475516 38 1 0 0.629627 5.779450 11.983393 39 1 0 3.192162 4.971415 8.633056 40 1 0 1.514415 5.970810 7.116916 41 1 0 1.950858 8.701019 2.384542 42 1 0 0.412446 10.864227 -0.975668 43 1 0 -1.611962 11.500797 0.395481 44 1 0 -0.927142 11.085600 4.823353 45 1 0 -0.254341 10.104960 6.136240 46 1 0 -0.464705 6.500674 3.615417 47 1 0 -2.238541 6.494276 3.627267 48 1 0 -1.365811 7.414824 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468528 3.895186 5.601524 2.836408 0.000000 6 N 5.941233 5.196115 6.232351 3.089946 1.352118 7 N 7.652985 5.366710 5.653510 4.473265 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360991 9 N 9.344258 12.670435 13.201555 9.032718 10.132659 10 C 7.223338 5.871455 6.210236 4.053979 2.082861 11 C 6.630896 4.059552 5.231609 3.786484 1.345149 12 C 4.113026 3.000330 5.821064 2.421938 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701014 3.808548 5.598559 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320119 9.538664 5.000040 5.935848 18 C 2.540900 6.332728 8.802875 4.100832 5.337433 19 C 8.190255 11.558780 12.301856 8.003246 9.138897 20 C 3.985957 7.618191 9.510002 4.777722 6.036211 21 C 4.702077 8.696938 10.858527 6.093778 7.020750 22 C 6.074454 9.922229 11.660866 6.979748 7.924397 23 C 6.760552 10.195350 11.253558 6.785586 7.969820 24 C 6.291626 9.296963 9.958368 5.633303 7.115862 25 C 4.977300 7.979793 9.015307 4.498330 6.099962 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827865 3.614576 2.348014 4.942613 5.155190 30 C 6.912363 2.344316 3.604249 4.792626 4.721437 31 C 5.598889 1.358205 4.058528 3.679693 3.692294 32 H 8.002583 6.945600 6.871625 4.782273 3.124723 33 H 6.827766 3.467172 4.998607 4.269088 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193690 35 H 2.841845 2.273528 6.216353 3.353538 4.124200 36 H 2.455347 7.231728 10.616986 6.063106 6.863547 37 H 4.426094 8.698965 11.377746 6.591601 7.270158 38 H 6.772662 10.780006 12.705983 7.999384 8.770027 39 H 7.115432 9.742433 9.805952 5.820238 7.443060 40 H 4.917230 7.367428 8.011200 3.651134 5.606890 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344883 2.553704 4.504946 5.759096 5.450235 44 H 4.190026 2.293868 6.125116 3.357583 2.075242 45 H 3.523567 3.817224 6.768095 2.732917 2.039728 46 H 4.200590 4.644565 5.473273 2.609306 5.166145 47 H 3.440318 4.394061 6.573443 3.932697 5.958969 48 H 4.593698 3.479810 4.883601 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405323 0.000000 9 N 9.127626 11.195682 7.630030 0.000000 10 C 1.317288 1.358439 5.702901 9.877552 0.000000 11 C 2.201565 1.317425 5.651716 11.291421 2.085883 12 C 2.434166 3.601575 3.366746 10.030100 3.471991 13 C 3.305458 4.411156 2.973660 10.014691 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180155 10.371380 6.778244 16 C 4.701733 6.426040 1.299698 8.886656 5.971580 17 C 6.024713 8.043394 2.302629 7.750568 7.337483 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198833 10.327634 6.489940 1.156987 9.035062 20 C 5.596430 7.832379 2.467080 5.385032 6.807958 21 C 6.496068 8.747404 3.729604 4.825977 7.662626 22 C 7.214293 9.458664 4.874464 3.504821 8.268929 23 C 7.142338 9.340824 5.087481 2.591568 8.101163 24 C 6.330189 8.485309 4.253425 3.507516 7.291655 25 C 5.505201 7.692106 2.874890 4.829069 6.604160 26 C 4.049408 4.385668 4.434308 11.357789 4.680797 27 C 4.428628 4.484346 5.199636 11.543095 4.807041 28 C 5.516956 5.070735 6.545649 12.860903 5.664449 29 C 6.207327 5.543464 7.212755 13.939281 6.343550 30 C 5.943769 5.459938 6.686794 13.796034 6.248124 31 C 4.931894 4.901227 5.360137 12.569316 5.465818 32 H 2.097562 2.150169 6.317978 9.564737 1.080791 33 H 3.230396 2.144058 6.154375 12.243350 3.145152 34 H 3.198008 4.967338 1.952882 8.165277 4.324415 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896263 8.937458 3.344529 7.700269 8.193655 37 H 6.861425 9.070776 4.065385 5.629680 8.054677 38 H 8.040415 10.265463 5.831516 3.484193 9.062632 39 H 6.593115 8.630229 4.893832 3.489312 7.431980 40 H 5.103736 7.182396 2.528718 5.642978 6.180127 41 H 4.215587 4.531984 4.952704 10.747932 4.598495 42 H 7.154849 6.270296 8.285655 14.942879 7.170461 43 H 6.736188 6.136527 7.440091 14.699238 7.017251 44 H 3.260697 3.963287 4.084137 10.962304 4.120352 45 H 2.510910 4.179301 2.755032 9.206318 3.738937 46 H 5.626185 6.940566 3.005887 9.654582 6.647227 47 H 6.630827 7.919946 3.470575 10.541500 7.735752 48 H 6.094849 6.952461 4.187740 11.337935 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231244 4.806196 4.827129 3.916586 4.667187 18 C 6.671946 4.391130 4.280201 3.673764 4.351441 19 C 10.336897 8.958739 8.936019 8.923497 9.275020 20 C 7.371756 5.364805 5.292376 4.938436 5.488195 21 C 8.350950 6.398463 6.529378 6.144778 6.774788 22 C 9.221276 7.474596 7.595039 7.342054 7.890839 23 C 9.219810 7.666265 7.631695 7.541353 7.940110 24 C 8.340930 6.828346 6.606667 6.600964 6.881507 25 C 7.374101 5.635000 5.353988 5.240918 5.571463 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073127 4.347236 5.118541 5.097988 30 C 4.384548 4.384827 3.844026 4.417015 4.640883 31 C 3.694736 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583173 4.880841 5.917540 34 H 4.342239 2.648813 1.931197 2.502541 3.100603 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155235 5.767168 5.886475 4.952468 5.664040 37 H 8.594274 6.547966 6.815900 6.306825 7.048567 38 H 10.055314 8.333193 8.554533 8.271956 8.869205 39 H 8.587984 7.285970 6.949547 7.077626 7.224030 40 H 6.829206 5.151137 4.640640 4.617631 4.799039 41 H 3.990293 3.823664 2.730554 3.865592 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061746 43 H 5.036892 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306997 6.776828 27 C 4.879857 7.248541 6.572461 10.556399 7.393287 28 C 6.129544 8.535116 7.920948 11.893990 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559751 30 C 5.868212 8.213346 7.964284 12.739838 9.098862 31 C 4.528701 6.855398 6.612106 11.493212 7.768670 32 H 6.751822 7.928898 7.026122 8.816081 7.098796 33 H 5.744778 7.656039 7.228765 11.259727 8.076928 34 H 2.467274 4.218273 3.204008 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821450 2.743445 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020343 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804178 6.939061 42 H 7.639337 10.053450 9.635281 13.952132 10.629982 43 H 6.507180 8.765588 8.657462 13.625007 9.866911 44 H 3.397383 5.168249 5.019740 9.875363 6.133307 45 H 2.561052 3.946398 3.543884 8.121162 4.481846 46 H 2.769888 4.797998 4.201684 8.595262 5.103357 47 H 2.685930 4.466478 4.389508 9.436542 5.581859 48 H 3.436698 5.699857 5.407988 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040457 9.082101 9.041512 7.941079 6.731904 27 C 8.716780 9.626868 9.388701 8.175431 7.089930 28 C 10.096948 11.008853 10.748983 9.515150 8.452061 29 C 10.847957 11.858891 11.725690 10.547458 9.403861 30 C 10.320654 11.430094 11.458565 10.375090 9.144396 31 C 8.965937 10.097700 10.184759 9.151936 7.891083 32 H 7.860109 8.297151 8.025994 7.273385 6.779063 33 H 9.084977 10.039369 10.093001 9.195293 8.148769 34 H 5.125501 6.013246 5.855764 4.742160 3.559099 35 H 6.797688 8.066536 8.396160 7.543699 6.170766 36 H 2.929155 4.245967 5.260103 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077274 8.707454 7.441528 6.456927 42 H 11.924991 12.925356 12.764090 11.565598 10.443199 43 H 11.041029 12.202608 12.315040 11.278538 10.015383 44 H 7.088295 8.241846 8.554306 7.783712 6.553559 45 H 5.413180 6.510397 6.809723 6.096555 4.911504 46 H 6.457076 7.444775 7.323654 6.168439 4.938061 47 H 6.777595 7.933572 8.086902 7.122859 5.810653 48 H 7.837588 8.941638 8.944127 7.835856 6.553251 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481405 7.248882 7.254954 33 H 3.143346 3.631251 4.037479 4.053787 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308628 8.323802 9.604949 10.027237 9.208448 37 H 8.336667 9.153050 10.518461 11.155147 10.503824 38 H 10.057360 10.647596 12.031173 12.851060 12.375860 39 H 8.167594 8.218651 9.506709 10.631991 10.600619 40 H 5.917597 6.159567 7.500024 8.501792 8.334680 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650643 4.732862 5.439516 5.223030 47 H 4.010415 4.727007 5.639301 5.963911 5.412875 48 H 2.673589 3.195733 3.931865 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953899 4.925411 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853489 8.734441 8.586594 5.257771 5.208230 37 H 9.127848 8.318742 9.264406 5.652912 6.806468 38 H 11.028362 9.047181 10.877903 7.035120 8.933800 39 H 9.452459 7.325389 9.465590 5.024983 8.083100 40 H 7.139350 6.424840 7.563109 2.775609 5.630854 41 H 3.363095 5.297700 4.176865 3.177366 4.518861 42 H 3.383894 8.033411 4.818167 6.932242 6.048319 43 H 2.131928 8.044218 4.130807 6.555809 4.557423 44 H 2.788377 5.156168 2.700325 3.637925 2.575057 45 H 4.093895 4.587230 3.794583 2.552580 3.023262 46 H 4.244818 7.389570 6.232601 2.674059 3.059627 47 H 4.434443 8.579523 6.846440 3.908773 2.518378 48 H 3.076382 7.890700 5.746280 3.772776 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280796 4.949933 4.294679 0.000000 40 H 4.741751 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829100 10.120235 7.382053 5.480866 42 H 11.088651 12.237530 13.922622 11.609463 9.521018 43 H 9.711309 11.140015 13.116335 11.557252 9.248388 44 H 6.064008 7.097114 9.046819 8.298540 6.114140 45 H 4.854885 5.511928 7.326707 6.668264 4.602327 46 H 5.806269 6.889203 8.469992 6.394373 4.056867 47 H 5.354079 6.961450 8.863533 7.541191 5.151344 48 H 6.693223 8.111948 9.929907 8.103390 5.716824 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763875 4.403372 47 H 4.895421 6.878316 5.991853 4.922464 4.823800 48 H 3.557343 5.139905 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937493433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2254 2156. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000114 -0.000000467 -0.000000503 2 9 0.000000120 0.000000101 -0.000000020 3 9 0.000000604 0.000000835 0.000000347 4 8 0.000000145 0.000000182 0.000000081 5 7 -0.000000224 0.000000120 0.000000440 6 7 -0.000000269 0.000000103 0.000000508 7 7 -0.000000253 0.000000319 0.000000764 8 7 -0.000000022 -0.000000179 -0.000000189 9 7 -0.000000377 -0.000000461 -0.000000054 10 6 -0.000000329 0.000000240 0.000000717 11 6 -0.000000191 0.000000251 0.000000586 12 6 -0.000000151 0.000000018 0.000000169 13 6 0.000000081 0.000000103 0.000000038 14 6 0.000000162 0.000000007 -0.000000231 15 6 0.000000366 0.000000073 -0.000000380 16 6 0.000000001 -0.000000195 -0.000000320 17 6 -0.000000151 -0.000000571 -0.000000505 18 6 -0.000000139 -0.000000404 -0.000000268 19 6 -0.000000434 -0.000000414 -0.000000185 20 6 -0.000000213 -0.000000398 -0.000000312 21 6 -0.000000380 -0.000000623 -0.000000310 22 6 -0.000000422 -0.000000637 -0.000000267 23 6 -0.000000281 -0.000000437 -0.000000174 24 6 -0.000000149 -0.000000205 -0.000000118 25 6 -0.000000073 -0.000000213 -0.000000164 26 6 0.000000237 0.000000304 0.000000096 27 6 0.000000358 0.000000483 0.000000205 28 6 0.000000489 0.000000658 0.000000263 29 6 0.000000481 0.000000641 0.000000225 30 6 0.000000349 0.000000458 0.000000147 31 6 0.000000230 0.000000281 0.000000073 32 1 -0.000000394 0.000000257 0.000000840 33 1 -0.000000136 0.000000289 0.000000550 34 1 0.000000074 0.000000075 0.000000012 35 1 0.000000126 -0.000000082 -0.000000257 36 1 -0.000000289 -0.000000707 -0.000000563 37 1 -0.000000479 -0.000000749 -0.000000371 38 1 -0.000000570 -0.000000769 -0.000000294 39 1 -0.000000053 -0.000000073 -0.000000066 40 1 0.000000049 -0.000000064 -0.000000147 41 1 0.000000359 0.000000510 0.000000219 42 1 0.000000579 0.000000773 0.000000285 43 1 0.000000350 0.000000426 0.000000116 44 1 -0.000000162 -0.000000050 0.000000153 45 1 -0.000000234 -0.000000135 0.000000108 46 1 0.000000424 0.000000143 -0.000000338 47 1 0.000000422 -0.000000021 -0.000000561 48 1 0.000000483 0.000000204 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 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 0.000000277 RMS 0.000000052 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= 4.00D-11 DEPred=-1.18D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00152 0.00261 0.00321 0.00364 0.00786 Eigenvalues --- 0.00973 0.01033 0.01346 0.01569 0.01661 Eigenvalues --- 0.01824 0.01921 0.02003 0.02123 0.02132 Eigenvalues --- 0.02176 0.02190 0.02215 0.02223 0.02227 Eigenvalues --- 0.02237 0.02238 0.02249 0.02263 0.02267 Eigenvalues --- 0.02287 0.02295 0.02307 0.02327 0.02340 Eigenvalues --- 0.02512 0.02542 0.02583 0.03305 0.04353 Eigenvalues --- 0.04729 0.05038 0.05125 0.05472 0.05569 Eigenvalues --- 0.05651 0.05965 0.06606 0.06890 0.06962 Eigenvalues --- 0.07241 0.08306 0.09032 0.09555 0.12711 Eigenvalues --- 0.15453 0.15614 0.15834 0.15982 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16030 0.16048 0.16653 0.17374 0.17564 Eigenvalues --- 0.19253 0.19377 0.21044 0.22034 0.22256 Eigenvalues --- 0.22749 0.23014 0.23240 0.23558 0.23811 Eigenvalues --- 0.24106 0.24647 0.24914 0.24988 0.25045 Eigenvalues --- 0.25122 0.25396 0.25835 0.25934 0.26703 Eigenvalues --- 0.27992 0.29285 0.29563 0.30505 0.31176 Eigenvalues --- 0.32885 0.34051 0.34331 0.34615 0.34704 Eigenvalues --- 0.34728 0.34952 0.35063 0.35313 0.35471 Eigenvalues --- 0.35533 0.35568 0.35582 0.35595 0.35650 Eigenvalues --- 0.35853 0.35989 0.36105 0.36332 0.37802 Eigenvalues --- 0.39638 0.39890 0.40491 0.42439 0.42808 Eigenvalues --- 0.43447 0.44291 0.46094 0.46192 0.46643 Eigenvalues --- 0.47238 0.47273 0.47470 0.47957 0.48344 Eigenvalues --- 0.48502 0.49060 0.50472 0.52110 0.52259 Eigenvalues --- 0.53123 0.53965 0.55584 0.59722 0.61758 Eigenvalues --- 0.66558 0.76440 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.02177937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.57722 0.42278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61162 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.023817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928245 6.666792 2 9 0 -2.010742 10.807681 2.820760 3 9 0 2.349017 9.406359 -0.071949 4 8 0 1.087312 8.425773 4.448298 5 7 0 1.127530 11.186775 5.096724 6 7 0 2.119161 10.907677 5.972506 7 7 0 2.735336 12.581995 4.589410 8 7 0 -0.487347 7.382552 6.488939 9 7 0 3.761469 4.252729 11.999758 10 6 0 3.055879 11.767504 5.628262 11 6 0 1.517479 12.184091 4.282644 12 6 0 -0.104805 10.428550 5.106726 13 6 0 -0.056365 9.192571 4.169299 14 6 0 -1.346834 8.332254 4.367484 15 6 0 -1.354422 7.107842 3.441625 16 6 0 -1.471172 7.876921 5.798359 17 6 0 -2.190565 7.235630 8.031522 18 6 0 -0.870980 7.018644 7.765209 19 6 0 2.981973 4.723803 11.286250 20 6 0 0.123613 6.437371 8.684353 21 6 0 -0.112474 6.380347 10.061754 22 6 0 0.818388 5.817823 10.916927 23 6 0 2.013414 5.306417 10.402802 24 6 0 2.264312 5.366683 9.029860 25 6 0 1.324675 5.928385 8.182151 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168860 9.310349 1.952776 28 6 0 1.266859 9.753457 0.645389 29 6 0 0.295527 10.538317 0.050610 30 6 0 -0.817125 10.888808 0.804696 31 6 0 -0.912046 10.444211 2.109791 32 1 0 4.002399 11.814553 6.147874 33 1 0 0.888634 12.583474 3.500064 34 1 0 0.945321 8.005933 5.317357 35 1 0 -2.208102 8.961263 4.132524 36 1 0 -2.740509 7.011529 8.932601 37 1 0 -1.024847 6.794610 10.475513 38 1 0 0.629623 5.779450 11.983392 39 1 0 3.192169 4.971432 8.633059 40 1 0 1.514420 5.970820 7.116917 41 1 0 1.950854 8.701015 2.384539 42 1 0 0.412444 10.864232 -0.975667 43 1 0 -1.611961 11.500805 0.395486 44 1 0 -0.927139 11.085600 4.823356 45 1 0 -0.254339 10.104957 6.136241 46 1 0 -0.464710 6.500675 3.615412 47 1 0 -2.238546 6.494279 3.627264 48 1 0 -1.365816 7.414828 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900080 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468535 3.895186 5.601526 2.836408 0.000000 6 N 5.941239 5.196114 6.232354 3.089946 1.352118 7 N 7.652992 5.366710 5.653510 4.473262 2.188389 8 N 2.551934 5.244786 7.428729 2.780662 4.360987 9 N 9.344258 12.670431 13.201554 9.032716 10.132646 10 C 7.223345 5.871455 6.210238 4.053978 2.082861 11 C 6.630904 4.059551 5.231609 3.786482 1.345149 12 C 4.113033 3.000330 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701010 3.808548 5.598557 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320121 9.538664 5.000041 5.935852 18 C 2.540900 6.332728 8.802875 4.100832 5.337432 19 C 8.190255 11.558776 12.301856 8.003244 9.138885 20 C 3.985957 7.618189 9.510002 4.777721 6.036206 21 C 4.702077 8.696936 10.858528 6.093779 7.020747 22 C 6.074454 9.922227 11.660867 6.979748 7.924392 23 C 6.760552 10.195347 11.253557 6.785584 7.969810 24 C 6.291627 9.296960 9.958367 5.633299 7.115849 25 C 4.977300 7.979790 9.015306 4.498327 6.099951 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155190 30 C 6.912365 2.344316 3.604249 4.792626 4.721437 31 C 5.598892 1.358205 4.058528 3.679693 3.692294 32 H 8.002589 6.945599 6.871627 4.782271 3.124723 33 H 6.827774 3.467171 4.998605 4.269086 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193687 35 H 2.841846 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231730 10.616986 6.063107 6.863553 37 H 4.426093 8.698964 11.377748 6.591603 7.270160 38 H 6.772662 10.780003 12.705985 7.999384 8.770022 39 H 7.115433 9.742428 9.805950 5.820233 7.443043 40 H 4.917230 7.367426 8.011197 3.651129 5.606876 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859714 4.504208 2.586969 5.985059 6.122851 43 H 7.344886 2.553704 4.504946 5.759096 5.450235 44 H 4.190034 2.293867 6.125117 3.357583 2.075242 45 H 3.523575 3.817223 6.768096 2.732917 2.039728 46 H 4.200586 4.644566 5.473270 2.609306 5.166145 47 H 3.440311 4.394062 6.573441 3.932697 5.958969 48 H 4.593694 3.479810 4.883600 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405319 0.000000 9 N 9.127610 11.195663 7.630030 0.000000 10 C 1.317289 1.358439 5.702896 9.877533 0.000000 11 C 2.201565 1.317425 5.651712 11.291406 2.085883 12 C 2.434166 3.601575 3.366743 10.030091 3.471991 13 C 3.305459 4.411155 2.973658 10.014688 4.294755 14 C 4.606736 5.896919 2.478149 10.049323 5.724892 15 C 5.736713 6.928916 3.180158 10.371386 6.778244 16 C 4.701733 6.426040 1.299698 8.886656 5.971579 17 C 6.024716 8.043398 2.302629 7.750568 7.337487 18 C 5.222959 7.351333 1.381473 6.858664 6.522150 19 C 8.198818 10.327618 6.489940 1.156987 9.035044 20 C 5.596424 7.832373 2.467079 5.385032 6.807951 21 C 6.496064 8.747400 3.729604 4.825977 7.662622 22 C 7.214285 9.458656 4.874464 3.504821 8.268921 23 C 7.142325 9.340810 5.087481 2.591568 8.101148 24 C 6.330173 8.485292 4.253425 3.507516 7.291636 25 C 5.505187 7.692092 2.874890 4.829069 6.604145 26 C 4.049408 4.385667 4.434307 11.357786 4.680797 27 C 4.428630 4.484346 5.199635 11.543093 4.807042 28 C 5.516958 5.070735 6.545649 12.860902 5.664451 29 C 6.207328 5.543464 7.212754 13.939279 6.343551 30 C 5.943769 5.459938 6.686794 13.796031 6.248124 31 C 4.931895 4.901227 5.360137 12.569313 5.465819 32 H 2.097562 2.150169 6.317973 9.564715 1.080791 33 H 3.230396 2.144058 6.154371 12.243336 3.145152 34 H 3.198006 4.967334 1.952882 8.165275 4.324412 35 H 5.089132 6.144593 3.317532 10.940724 6.149937 36 H 6.896268 8.937464 3.344529 7.700269 8.193660 37 H 6.861426 9.070778 4.065384 5.629680 8.054679 38 H 8.040410 10.265458 5.831516 3.484193 9.062626 39 H 6.593094 8.630206 4.893832 3.489312 7.431956 40 H 5.103719 7.182379 2.528718 5.642978 6.180108 41 H 4.215589 4.531983 4.952704 10.747931 4.598497 42 H 7.154850 6.270296 8.285654 14.942877 7.170462 43 H 6.736188 6.136527 7.440090 14.699234 7.017251 44 H 3.260697 3.963288 4.084134 10.962295 4.120352 45 H 2.510910 4.179301 2.755028 9.206308 3.738937 46 H 5.626184 6.940563 3.005891 9.654590 6.647225 47 H 6.630826 7.919945 3.470578 10.541508 7.735751 48 H 6.094850 6.952460 4.187743 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231248 4.806200 4.827131 3.916586 4.667185 18 C 6.671945 4.391129 4.280201 3.673765 4.351442 19 C 10.336883 8.958731 8.936015 8.923498 9.275026 20 C 7.371750 5.364802 5.292375 4.938437 5.488198 21 C 8.350947 6.398461 6.529377 6.144778 6.774791 22 C 9.221270 7.474592 7.595037 7.342054 7.890842 23 C 9.219799 7.666258 7.631692 7.541354 7.940115 24 C 8.340915 6.828337 6.606663 6.600964 6.881513 25 C 7.374089 5.634992 5.353985 5.240919 5.571468 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715941 3.580502 2.535355 3.621629 3.665333 28 C 4.381828 4.716010 3.805715 4.764998 4.657181 29 C 4.702324 5.073127 4.347236 5.118541 5.097987 30 C 4.384548 4.384826 3.844026 4.417015 4.640883 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865656 3.583172 4.880841 5.917538 34 H 4.342235 2.648811 1.931196 2.502542 3.100605 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155241 5.767173 5.886477 4.952468 5.664038 37 H 8.594275 6.547967 6.815901 6.306825 7.048568 38 H 10.055310 8.333190 8.554532 8.271956 8.869208 39 H 8.587966 7.285959 6.949542 7.077627 7.224038 40 H 6.829192 5.151127 4.640635 4.617632 4.799046 41 H 3.990293 3.823665 2.730554 3.865592 3.818440 42 H 5.532898 6.119875 5.430001 6.168892 6.061745 43 H 5.036891 5.061328 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306995 6.776827 27 C 4.879856 7.248542 6.572461 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770883 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964284 12.739836 9.098862 31 C 4.528701 6.855400 6.612106 11.493209 7.768669 32 H 6.751821 7.928901 7.026119 8.816061 7.098789 33 H 5.744779 7.656044 7.228765 11.259715 8.076923 34 H 2.467275 4.218274 3.204008 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821449 2.743445 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870458 4.631784 2.673000 3.401125 40 H 3.779627 4.020343 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657462 13.625004 9.866910 44 H 3.397385 5.168253 5.019740 9.875355 6.133304 45 H 2.561052 3.946403 3.543884 8.121153 4.481842 46 H 2.769888 4.797996 4.201686 8.595270 5.103362 47 H 2.685930 4.466475 4.389509 9.436550 5.581862 48 H 3.436698 5.699855 5.407990 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040457 9.082100 9.041510 7.941076 6.731901 27 C 8.716780 9.626868 9.388700 8.175429 7.089928 28 C 10.096949 11.008853 10.748982 9.515149 8.452059 29 C 10.847957 11.858891 11.725689 10.547456 9.403859 30 C 10.320653 11.430092 11.458563 10.375087 9.144394 31 C 8.965937 10.097698 10.184756 9.151933 7.891081 32 H 7.860104 8.297142 8.025977 7.273363 6.779046 33 H 9.084975 10.039363 10.092991 9.195281 8.148759 34 H 5.125501 6.013245 5.855763 4.742157 3.559095 35 H 6.797688 8.066535 8.396159 7.543698 6.170765 36 H 2.929155 4.245967 5.260103 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281453 9.077275 8.707454 7.441526 6.456925 42 H 11.924992 12.925356 12.764088 11.565596 10.443198 43 H 11.041028 12.202607 12.315038 11.278535 10.015381 44 H 7.088293 8.241841 8.554299 7.783704 6.553552 45 H 5.413178 6.510393 6.809715 6.096545 4.911495 46 H 6.457080 7.444780 7.323661 6.168447 4.938069 47 H 6.777597 7.933576 8.086909 7.122868 5.810661 48 H 7.837590 8.941641 8.944132 7.835862 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647905 6.481407 7.248883 7.254955 33 H 3.143344 3.631249 4.037477 4.053785 3.611996 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308629 8.323803 9.604950 10.027238 9.208449 37 H 8.336668 9.153051 10.518462 11.155148 10.503824 38 H 10.057360 10.647596 12.031174 12.851059 12.375859 39 H 8.167590 8.218648 9.506706 10.631988 10.600615 40 H 5.917593 6.159564 7.500021 8.501790 8.334677 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319370 3.650641 4.732860 5.439515 5.223029 47 H 4.010415 4.727006 5.639299 5.963910 5.412875 48 H 2.673589 3.195732 3.931864 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953895 4.925408 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853491 8.734446 8.586600 5.257772 5.208230 37 H 9.127849 8.318744 9.264407 5.652914 6.806467 38 H 11.028361 9.047175 10.877899 7.035121 8.933799 39 H 9.452455 7.325361 9.465574 5.024978 8.083100 40 H 7.139347 6.424820 7.563096 2.775604 5.630855 41 H 3.363095 5.297702 4.176864 3.177367 4.518860 42 H 3.383894 8.033412 4.818165 6.932242 6.048319 43 H 2.131928 8.044218 4.130806 6.555810 4.557424 44 H 2.788376 5.156168 2.700326 3.637924 2.575058 45 H 4.093895 4.587230 3.794583 2.552578 3.023261 46 H 4.244818 7.389569 6.232599 2.674062 3.059627 47 H 4.434444 8.579522 6.846440 3.908775 2.518378 48 H 3.076382 7.890699 5.746279 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280796 4.949933 4.294679 0.000000 40 H 4.741751 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829102 10.120237 7.382050 5.480862 42 H 11.088652 12.237531 13.922622 11.609460 9.521016 43 H 9.711310 11.140015 13.116333 11.557249 9.248386 44 H 6.064013 7.097114 9.046815 8.298530 6.114132 45 H 4.854890 5.511929 7.326703 6.668253 4.602317 46 H 5.806267 6.889205 8.469996 6.394383 4.056876 47 H 5.354074 6.961450 8.863536 7.541202 5.151353 48 H 6.693221 8.111949 9.929910 8.103397 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572658 7.183337 6.061997 1.771437 0.000000 46 H 3.491632 6.394375 6.056848 4.763875 4.403372 47 H 4.895419 6.878315 5.991853 4.922465 4.823800 48 H 3.557341 5.139905 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939064399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000006 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 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 -0.000000079 -0.000000409 -0.000000465 2 9 0.000000101 0.000000082 -0.000000030 3 9 0.000000605 0.000000862 0.000000367 4 8 0.000000125 0.000000208 0.000000069 5 7 -0.000000168 0.000000029 0.000000444 6 7 -0.000000324 0.000000139 0.000000427 7 7 -0.000000246 0.000000369 0.000000817 8 7 -0.000000021 -0.000000272 -0.000000236 9 7 -0.000000365 -0.000000525 -0.000000040 10 6 -0.000000321 0.000000229 0.000000744 11 6 -0.000000222 0.000000241 0.000000591 12 6 -0.000000099 0.000000033 0.000000185 13 6 0.000000119 0.000000102 0.000000037 14 6 0.000000128 -0.000000063 -0.000000249 15 6 0.000000390 0.000000079 -0.000000384 16 6 0.000000007 -0.000000208 -0.000000298 17 6 -0.000000191 -0.000000495 -0.000000443 18 6 -0.000000141 -0.000000381 -0.000000370 19 6 -0.000000562 -0.000000295 -0.000000298 20 6 -0.000000197 -0.000000395 -0.000000273 21 6 -0.000000349 -0.000000571 -0.000000278 22 6 -0.000000313 -0.000000645 -0.000000295 23 6 -0.000000257 -0.000000479 -0.000000132 24 6 -0.000000165 -0.000000276 -0.000000014 25 6 -0.000000069 -0.000000251 -0.000000176 26 6 0.000000236 0.000000304 0.000000094 27 6 0.000000362 0.000000518 0.000000204 28 6 0.000000503 0.000000650 0.000000259 29 6 0.000000466 0.000000637 0.000000240 30 6 0.000000342 0.000000430 0.000000130 31 6 0.000000242 0.000000276 0.000000082 32 1 -0.000000398 0.000000270 0.000000847 33 1 -0.000000153 0.000000288 0.000000530 34 1 0.000000056 0.000000077 0.000000022 35 1 0.000000128 -0.000000083 -0.000000263 36 1 -0.000000288 -0.000000689 -0.000000552 37 1 -0.000000460 -0.000000706 -0.000000377 38 1 -0.000000557 -0.000000737 -0.000000314 39 1 -0.000000099 -0.000000113 -0.000000073 40 1 0.000000024 -0.000000090 -0.000000161 41 1 0.000000373 0.000000530 0.000000228 42 1 0.000000579 0.000000769 0.000000282 43 1 0.000000344 0.000000407 0.000000106 44 1 -0.000000162 -0.000000043 0.000000138 45 1 -0.000000241 -0.000000132 0.000000115 46 1 0.000000416 0.000000144 -0.000000339 47 1 0.000000419 -0.000000020 -0.000000560 48 1 0.000000484 0.000000204 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000050 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= 0.00D+00 DEPred=-6.02D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00200 0.00281 0.00335 0.00411 0.00788 Eigenvalues --- 0.01003 0.01032 0.01356 0.01472 0.01649 Eigenvalues --- 0.01824 0.01925 0.02022 0.02122 0.02130 Eigenvalues --- 0.02177 0.02190 0.02216 0.02222 0.02226 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02268 Eigenvalues --- 0.02287 0.02292 0.02307 0.02316 0.02336 Eigenvalues --- 0.02514 0.02528 0.02590 0.03309 0.04302 Eigenvalues --- 0.04723 0.04991 0.05115 0.05460 0.05560 Eigenvalues --- 0.05647 0.05971 0.06599 0.06836 0.06958 Eigenvalues --- 0.07226 0.08313 0.09034 0.09512 0.12667 Eigenvalues --- 0.15418 0.15510 0.15837 0.15961 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16029 0.16047 0.16645 0.17270 0.17561 Eigenvalues --- 0.19137 0.19340 0.21058 0.22030 0.22081 Eigenvalues --- 0.22616 0.23039 0.23207 0.23539 0.23802 Eigenvalues --- 0.24056 0.24648 0.24902 0.24987 0.25046 Eigenvalues --- 0.25123 0.25342 0.25737 0.25843 0.26552 Eigenvalues --- 0.27801 0.29227 0.29560 0.30435 0.31180 Eigenvalues --- 0.32864 0.33871 0.34233 0.34606 0.34663 Eigenvalues --- 0.34727 0.34951 0.35032 0.35293 0.35469 Eigenvalues --- 0.35533 0.35566 0.35585 0.35594 0.35649 Eigenvalues --- 0.35840 0.35975 0.36102 0.36294 0.37720 Eigenvalues --- 0.39585 0.39878 0.40367 0.42391 0.42808 Eigenvalues --- 0.43439 0.44103 0.45839 0.46098 0.46641 Eigenvalues --- 0.47239 0.47269 0.47467 0.47897 0.48268 Eigenvalues --- 0.48459 0.48964 0.50302 0.52096 0.52282 Eigenvalues --- 0.53110 0.53964 0.55564 0.59695 0.61784 Eigenvalues --- 0.66126 0.76327 1.29881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.10038997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00264608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 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2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 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0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06311 D51 -1.06035 0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 0.00000 0.00000 -1.14490 D58 0.95045 0.00000 0.00000 0.00000 0.00000 0.95046 D59 3.04298 0.00000 0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38021 -0.00000 0.00000 -0.00003 -0.00003 2.38018 D64 -0.79137 -0.00000 0.00000 -0.00003 -0.00003 -0.79140 D65 -1.75135 -0.00000 0.00000 -0.00003 -0.00003 -1.75138 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-3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13075 -0.00000 0.00000 0.00000 0.00000 -3.13075 D93 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.963068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973883 7.928293 6.666810 2 9 0 -2.010750 10.807657 2.820745 3 9 0 2.349038 9.406371 -0.071938 4 8 0 1.087321 8.425788 4.448308 5 7 0 1.127512 11.186798 5.096715 6 7 0 2.119147 10.907713 5.972498 7 7 0 2.735297 12.582044 4.589405 8 7 0 -0.487342 7.382546 6.488941 9 7 0 3.761446 4.252652 11.999741 10 6 0 3.055853 11.767555 5.628255 11 6 0 1.517446 12.184122 4.282638 12 6 0 -0.104814 10.428559 5.106721 13 6 0 -0.056361 9.192575 4.169301 14 6 0 -1.346823 8.332249 4.367486 15 6 0 -1.354397 7.107830 3.441637 16 6 0 -1.471163 7.876929 5.798365 17 6 0 -2.190549 7.235676 8.031541 18 6 0 -0.870971 7.018658 7.765217 19 6 0 2.981955 4.723743 11.286238 20 6 0 0.123616 6.437369 8.684357 21 6 0 -0.112453 6.380374 10.061761 22 6 0 0.818403 5.817831 10.916929 23 6 0 2.013404 5.306378 10.402795 24 6 0 2.264285 5.366616 9.029848 25 6 0 1.324655 5.928336 8.182144 26 6 0 0.058728 9.653787 2.719805 27 6 0 1.168873 9.310357 1.952782 28 6 0 1.266873 9.753459 0.645393 29 6 0 0.295534 10.538304 0.050606 30 6 0 -0.817125 10.888786 0.804685 31 6 0 -0.912046 10.444195 2.109782 32 1 0 4.002372 11.814617 6.147867 33 1 0 0.888595 12.583495 3.500059 34 1 0 0.945327 8.005943 5.317364 35 1 0 -2.208096 8.961250 4.132516 36 1 0 -2.740489 7.011594 8.932626 37 1 0 -1.024806 6.794673 10.475527 38 1 0 0.629652 5.779479 11.983398 39 1 0 3.192124 4.971328 8.633040 40 1 0 1.514385 5.970750 7.116907 41 1 0 1.950873 8.701035 2.384552 42 1 0 0.412452 10.864215 -0.975672 43 1 0 -1.611967 11.500771 0.395468 44 1 0 -0.927154 11.085599 4.823345 45 1 0 -0.254347 10.104970 6.136238 46 1 0 -0.464682 6.500670 3.615434 47 1 0 -2.238519 6.494262 3.627275 48 1 0 -1.365786 7.414808 2.394509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900059 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654313 4.233238 4.794381 0.000000 5 N 5.468500 3.895186 5.601519 2.836410 0.000000 6 N 5.941209 5.196114 6.232341 3.089947 1.352118 7 N 7.652956 5.366709 5.653513 4.473275 2.188389 8 N 2.551933 5.244790 7.428731 2.780666 4.361006 9 N 9.344257 12.670449 13.201558 9.032726 10.132706 10 C 7.223312 5.871455 6.210231 4.053985 2.082861 11 C 6.630867 4.059551 5.231613 3.786493 1.345149 12 C 4.112999 3.000332 5.821062 2.421938 1.446947 13 C 4.043253 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993468 5.875509 2.437282 3.847410 15 C 3.701032 3.808547 5.598565 2.951675 5.053428 16 C 1.736377 4.212664 7.168931 2.944442 4.266223 17 C 1.719250 6.320108 9.538665 5.000036 5.935831 18 C 2.540900 6.332726 8.802876 4.100831 5.337436 19 C 8.190254 11.558792 12.301859 8.003253 9.138940 20 C 3.985957 7.618194 9.510004 4.777724 6.036228 21 C 4.702077 8.696935 10.858520 6.093771 7.020748 22 C 6.074454 9.922231 11.660860 6.979744 7.924408 23 C 6.760551 10.195360 11.253560 6.785592 7.969857 24 C 6.291624 9.296978 9.958379 5.633319 7.115919 25 C 4.977298 7.979806 9.015318 4.498347 6.100013 26 C 5.268103 2.371569 3.619470 2.356631 3.023595 27 C 6.426087 3.620120 2.345527 2.648917 3.661565 28 C 7.587668 4.072628 1.343918 4.032011 4.678477 29 C 7.827860 3.614576 2.348014 4.942614 5.155187 30 C 6.912354 2.344317 3.604249 4.792626 4.721435 31 C 5.598878 1.358205 4.058528 3.679693 3.692293 32 H 8.002559 6.945599 6.871618 4.782278 3.124723 33 H 6.827734 3.467170 4.998617 4.269098 2.134750 34 H 4.145750 4.777143 5.742488 0.975546 3.193699 35 H 2.841843 2.273524 6.216352 3.353538 4.124200 36 H 2.455348 7.231715 10.616987 6.063101 6.863525 37 H 4.426095 8.698955 11.377733 6.591585 7.270134 38 H 6.772663 10.780005 12.705973 7.999375 8.770026 39 H 7.115430 9.742454 9.805970 5.820264 7.443136 40 H 4.917226 7.367446 8.011219 3.651167 5.606960 41 H 6.571764 4.508056 2.586576 2.254012 3.769983 42 H 8.859709 4.504208 2.586969 5.985059 6.122848 43 H 7.344872 2.553704 4.504946 5.759096 5.450234 44 H 4.189993 2.293869 6.125115 3.357583 2.075242 45 H 3.523536 3.817226 6.768094 2.732917 2.039728 46 H 4.200607 4.644566 5.473283 2.609305 5.166147 47 H 3.440346 4.394058 6.573449 3.932696 5.958969 48 H 4.593713 3.479810 4.883605 3.355281 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414442 6.405342 0.000000 9 N 9.127685 11.195750 7.630029 0.000000 10 C 1.317288 1.358439 5.702921 9.877624 0.000000 11 C 2.201565 1.317425 5.651732 11.291475 2.085883 12 C 2.434166 3.601575 3.366757 10.030130 3.471992 13 C 3.305458 4.411160 2.973665 10.014703 4.294757 14 C 4.606737 5.896923 2.478148 10.049320 5.724895 15 C 5.736713 6.928924 3.180144 10.371356 6.778247 16 C 4.701734 6.426040 1.299698 8.886655 5.971581 17 C 6.024698 8.043376 2.302629 7.750566 7.337468 18 C 5.222968 7.351340 1.381473 6.858663 6.522160 19 C 8.198887 10.327695 6.489939 1.156987 9.035127 20 C 5.596454 7.832402 2.467079 5.385031 6.807984 21 C 6.496069 8.747403 3.729603 4.825977 7.662627 22 C 7.214308 9.458679 4.874462 3.504820 8.268946 23 C 7.142385 9.340874 5.087480 2.591568 8.101218 24 C 6.330261 8.485386 4.253426 3.507516 7.291737 25 C 5.505265 7.692172 2.874891 4.829069 6.604231 26 C 4.049404 4.385671 4.434311 11.357799 4.680797 27 C 4.428621 4.484350 5.199639 11.543102 4.807038 28 C 5.516948 5.070739 6.545651 12.860909 5.664446 29 C 6.207321 5.543466 7.212756 13.939289 6.343547 30 C 5.943765 5.459939 6.686796 13.796045 6.248122 31 C 4.931892 4.901229 5.360140 12.569328 5.465817 32 H 2.097562 2.150169 6.318000 9.564820 1.080791 33 H 3.230396 2.144058 6.154388 12.243398 3.145153 34 H 3.198018 4.967354 1.952884 8.165285 4.324430 35 H 5.089134 6.144593 3.317535 10.940728 6.149938 36 H 6.896243 8.937433 3.344529 7.700267 8.193633 37 H 6.861400 9.070747 4.065382 5.629680 8.054649 38 H 8.040417 10.265464 5.831514 3.484193 9.062635 39 H 6.593211 8.630334 4.893833 3.489311 7.432093 40 H 5.103823 7.182485 2.528719 5.642978 6.180223 41 H 4.215578 4.531990 4.952707 10.747936 4.598493 42 H 7.154842 6.270298 8.285656 14.942887 7.170457 43 H 6.736185 6.136527 7.440092 14.699250 7.017249 44 H 3.260698 3.963284 4.084146 10.962335 4.120351 45 H 2.510912 4.179300 2.755047 9.206350 3.738938 46 H 5.626185 6.940576 3.005871 9.654550 6.647232 47 H 6.630827 7.919951 3.470562 10.541469 7.735755 48 H 6.094846 6.952465 4.187730 11.337911 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892666 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506715 2.481796 17 C 7.231225 4.806180 4.827123 3.916586 4.667195 18 C 6.671950 4.391130 4.280201 3.673763 4.351436 19 C 10.336946 8.958767 8.936029 8.923495 9.274997 20 C 7.371774 5.364816 5.292380 4.938435 5.488183 21 C 8.350948 6.398460 6.529373 6.144775 6.774781 22 C 9.221287 7.474601 7.595038 7.342051 7.890827 23 C 9.219851 7.666289 7.631704 7.541351 7.940090 24 C 8.340993 6.828384 6.606684 6.600962 6.881481 25 C 7.374156 5.635035 5.354005 5.240917 5.571439 26 C 3.312537 2.514833 1.525451 2.537103 2.999977 27 C 3.715947 3.580500 2.535355 3.621632 3.665339 28 C 4.381833 4.716008 3.805715 4.765000 4.657187 29 C 4.702327 5.073127 4.347236 5.118541 5.097991 30 C 4.384550 4.384827 3.844026 4.417014 4.640884 31 C 3.694737 3.103789 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221412 6.626503 7.627090 33 H 1.080455 2.865655 3.583178 4.880842 5.917545 34 H 4.342253 2.648817 1.931197 2.502538 3.100595 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155210 5.767147 5.886467 4.952468 5.664051 37 H 8.594247 6.547946 6.815886 6.306822 7.048567 38 H 10.055314 8.333191 8.554528 8.271953 8.869196 39 H 8.588070 7.286021 6.949572 7.077626 7.223999 40 H 6.829282 5.151186 4.640666 4.617630 4.799007 41 H 3.990299 3.823662 2.730554 3.865595 3.818447 42 H 5.532901 6.119874 5.430001 6.168892 6.061749 43 H 5.036893 5.061329 4.689296 5.087903 5.351955 44 H 2.734079 1.090068 2.183940 2.822210 4.232529 45 H 3.301205 1.089484 2.177270 2.732129 4.177779 46 H 6.056040 4.216842 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246038 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933107 3.762760 2.453493 2.418334 25 C 4.158848 3.753462 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767533 10.307006 6.776831 27 C 4.879858 7.248540 6.572462 10.556405 7.393289 28 C 6.129545 8.535115 7.920948 11.893996 8.770885 29 C 6.575778 8.987952 8.559431 12.933112 9.559753 30 C 5.868209 8.213340 7.964283 12.739847 9.098864 31 C 4.528698 6.855391 6.612105 11.493222 7.768673 32 H 6.751824 7.928884 7.026131 8.816156 7.098825 33 H 5.744775 7.656019 7.228766 11.259771 8.076943 34 H 2.467272 4.218268 3.204007 7.109722 3.804244 35 H 2.119875 4.263837 4.331060 9.801470 5.703166 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821448 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670944 3.401847 39 H 6.182568 5.870455 4.631783 2.672999 3.401124 40 H 3.779626 4.020339 2.684835 4.592614 2.146828 41 H 4.903427 7.154518 6.304344 9.804182 6.939063 42 H 7.639336 10.053447 9.635280 13.952139 10.629983 43 H 6.507177 8.765581 8.657460 13.625017 9.866913 44 H 3.397378 5.168229 5.019739 9.875391 6.133317 45 H 2.561048 3.946379 3.543885 8.121192 4.481860 46 H 2.769888 4.798005 4.201677 8.595232 5.103340 47 H 2.685932 4.466493 4.389504 9.436514 5.581846 48 H 3.436698 5.699864 5.407984 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040452 9.082099 9.041519 7.941094 6.731918 27 C 8.716774 9.626864 9.388706 8.175444 7.089943 28 C 10.096942 11.008849 10.748987 9.515162 8.452072 29 C 10.847952 11.858888 11.725695 10.547470 9.403872 30 C 10.320650 11.430093 11.458573 10.375103 9.144408 31 C 8.965934 10.097700 10.184767 9.151951 7.891096 32 H 7.860112 8.297172 8.026056 7.273478 6.779141 33 H 9.084974 10.039378 10.093037 9.195349 8.148817 34 H 5.125493 6.013242 5.855770 4.742176 3.559116 35 H 6.797690 8.066538 8.396162 7.543702 6.170768 36 H 2.929157 4.245968 5.260101 5.269076 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152595 1.083787 2.146302 40 H 3.389182 3.866257 3.389316 2.141651 1.082833 41 H 8.281445 9.077269 8.707458 7.441541 6.456941 42 H 11.924986 12.925353 12.764094 11.565609 10.443209 43 H 11.041025 12.202609 12.315048 11.278551 10.015394 44 H 7.088293 8.241852 8.554329 7.783747 6.553590 45 H 5.413178 6.510405 6.809750 6.096596 4.911543 46 H 6.457064 7.444758 7.323627 6.168405 4.938030 47 H 6.777592 7.933561 8.086878 7.122824 5.810621 48 H 7.837580 8.941626 8.944107 7.835830 6.553228 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647900 6.481400 7.248877 7.254951 33 H 3.143353 3.631261 4.037489 4.053795 3.612003 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041552 4.089579 36 H 7.308622 8.323800 9.604947 10.027233 9.208440 37 H 8.336654 9.153036 10.518448 11.155135 10.503812 38 H 10.057355 10.647588 12.031165 12.851053 12.375856 39 H 8.167616 8.218672 9.506728 10.632010 10.600638 40 H 5.917619 6.159590 7.500044 8.501809 8.334697 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903431 4.957169 4.024980 45 H 3.460288 4.489796 5.708506 6.125770 5.418168 46 H 3.319376 3.650651 4.732871 5.439523 5.223034 47 H 4.010416 4.727011 5.639304 5.963912 5.412874 48 H 2.673590 3.195736 3.931869 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953913 4.925424 0.000000 35 H 2.823176 7.125536 4.807303 3.501507 0.000000 36 H 7.853480 8.734420 8.586567 5.257765 5.208229 37 H 9.127837 8.318714 9.264379 5.652897 6.806468 38 H 11.028359 9.047185 10.877901 7.035112 8.933802 39 H 9.452480 7.325517 9.465666 5.025007 8.083103 40 H 7.139368 6.424944 7.563175 2.775643 5.630856 41 H 3.363095 5.297696 4.176876 3.177367 4.518861 42 H 3.383894 8.033405 4.818175 6.932242 6.048317 43 H 2.131928 8.044215 4.130810 6.555809 4.557419 44 H 2.788377 5.156167 2.700319 3.637929 2.575056 45 H 4.093896 4.587230 3.794580 2.552584 3.023265 46 H 4.244822 7.389576 6.232611 2.674049 3.059627 47 H 4.434442 8.579527 6.846443 3.908767 2.518377 48 H 3.076383 7.890700 5.746286 3.772767 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741745 4.290299 4.949956 2.472309 0.000000 41 H 8.230453 8.829086 10.120225 7.382075 5.480891 42 H 11.088647 12.237518 13.922615 11.609481 9.521035 43 H 9.711300 11.140005 13.116332 11.557271 9.248403 44 H 6.063984 7.097094 9.046818 8.298587 6.114183 45 H 4.854861 5.511906 7.326706 6.668318 4.602380 46 H 5.806279 6.889198 8.469977 6.394333 4.056826 47 H 5.354098 6.961458 8.863527 7.541147 5.151300 48 H 6.693233 8.111947 9.929898 8.103358 5.716795 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462835 5.955850 4.499714 0.000000 45 H 4.572655 7.183337 6.061999 1.771438 0.000000 46 H 3.491644 6.394384 6.056852 4.763875 4.403371 47 H 4.895427 6.878317 5.991850 4.922462 4.823800 48 H 3.557345 5.139908 4.555421 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932309538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000019 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000239 -0.000000431 -0.000000464 2 9 0.000000134 0.000000125 -0.000000061 3 9 0.000000686 0.000000800 0.000000297 4 8 0.000000307 0.000000173 0.000000093 5 7 -0.000000205 0.000000306 0.000000503 6 7 -0.000000267 0.000000025 0.000000575 7 7 -0.000000073 0.000000291 0.000000756 8 7 -0.000000099 -0.000000078 -0.000000329 9 7 -0.000000409 -0.000000432 -0.000000074 10 6 -0.000000375 0.000000351 0.000000670 11 6 -0.000000371 0.000000080 0.000000548 12 6 -0.000000081 0.000000057 0.000000094 13 6 -0.000000150 0.000000032 0.000000064 14 6 0.000000158 0.000000144 -0.000000251 15 6 0.000000245 0.000000053 -0.000000383 16 6 0.000000187 -0.000000318 -0.000000244 17 6 -0.000000197 -0.000000639 -0.000000565 18 6 -0.000000139 -0.000000365 -0.000000211 19 6 -0.000000315 -0.000000487 -0.000000098 20 6 -0.000000264 -0.000000379 -0.000000326 21 6 -0.000000410 -0.000000632 -0.000000206 22 6 -0.000000588 -0.000000545 -0.000000204 23 6 -0.000000265 -0.000000447 -0.000000165 24 6 -0.000000119 -0.000000233 -0.000000260 25 6 0.000000012 -0.000000236 -0.000000248 26 6 0.000000286 0.000000284 0.000000078 27 6 0.000000368 0.000000451 0.000000235 28 6 0.000000377 0.000000720 0.000000325 29 6 0.000000504 0.000000624 0.000000198 30 6 0.000000351 0.000000462 0.000000193 31 6 0.000000207 0.000000305 0.000000013 32 1 -0.000000395 0.000000240 0.000000841 33 1 -0.000000103 0.000000344 0.000000576 34 1 0.000000089 0.000000063 -0.000000018 35 1 0.000000131 -0.000000116 -0.000000210 36 1 -0.000000298 -0.000000688 -0.000000575 37 1 -0.000000435 -0.000000756 -0.000000352 38 1 -0.000000579 -0.000000746 -0.000000263 39 1 -0.000000014 -0.000000090 -0.000000091 40 1 0.000000071 -0.000000084 -0.000000123 41 1 0.000000355 0.000000497 0.000000219 42 1 0.000000574 0.000000776 0.000000292 43 1 0.000000348 0.000000432 0.000000126 44 1 -0.000000183 -0.000000083 0.000000217 45 1 -0.000000240 -0.000000162 0.000000074 46 1 0.000000468 0.000000131 -0.000000321 47 1 0.000000473 0.000000001 -0.000000574 48 1 0.000000482 0.000000180 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 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 0.000000288 RMS 0.000000062 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= 8.19D-12 DEPred=-1.96D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00189 0.00259 0.00323 0.00368 0.00788 Eigenvalues --- 0.00982 0.01034 0.01346 0.01555 0.01656 Eigenvalues --- 0.01825 0.01924 0.02010 0.02122 0.02131 Eigenvalues --- 0.02177 0.02190 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02263 0.02268 Eigenvalues --- 0.02287 0.02295 0.02307 0.02327 0.02338 Eigenvalues --- 0.02514 0.02542 0.02590 0.03310 0.04355 Eigenvalues --- 0.04722 0.05043 0.05119 0.05473 0.05565 Eigenvalues --- 0.05647 0.05968 0.06604 0.06882 0.06960 Eigenvalues --- 0.07255 0.08310 0.09066 0.09546 0.12703 Eigenvalues --- 0.15432 0.15603 0.15840 0.15975 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16030 0.16045 0.16628 0.17410 0.17552 Eigenvalues --- 0.19236 0.19354 0.21069 0.22033 0.22255 Eigenvalues --- 0.22794 0.23025 0.23242 0.23562 0.23806 Eigenvalues --- 0.24093 0.24648 0.24910 0.24989 0.25051 Eigenvalues --- 0.25124 0.25407 0.25837 0.25934 0.26725 Eigenvalues --- 0.27916 0.29268 0.29561 0.30483 0.31161 Eigenvalues --- 0.32885 0.34044 0.34309 0.34612 0.34691 Eigenvalues --- 0.34728 0.34953 0.35061 0.35302 0.35471 Eigenvalues --- 0.35533 0.35570 0.35592 0.35597 0.35650 Eigenvalues --- 0.35843 0.35988 0.36105 0.36330 0.37842 Eigenvalues --- 0.39619 0.39911 0.40443 0.42436 0.42810 Eigenvalues --- 0.43445 0.44285 0.46096 0.46169 0.46643 Eigenvalues --- 0.47251 0.47275 0.47489 0.47948 0.48314 Eigenvalues --- 0.48489 0.49062 0.50439 0.52124 0.52286 Eigenvalues --- 0.53123 0.53960 0.55598 0.59755 0.61721 Eigenvalues --- 0.66353 0.75407 1.30023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.14144919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40811 0.59189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 0.00000 -0.00000 2.09047 A55 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 -0.00000 0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 0.00000 2.09612 A59 2.09351 0.00000 -0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 -0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 -0.00000 0.00000 2.10184 A72 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 A73 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0.00000 -0.00000 -0.87996 D7 -2.97661 0.00000 -0.00001 0.00000 -0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 0.00000 0.00204 D9 3.11377 -0.00000 -0.00000 0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 -0.00000 0.00000 -0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D12 -3.11146 0.00000 0.00000 -0.00000 0.00000 -3.11145 D13 0.03727 0.00000 0.00001 -0.00000 0.00000 0.03728 D14 -1.57842 0.00000 -0.00000 0.00000 -0.00000 -1.57842 D15 2.56203 0.00000 -0.00000 0.00000 -0.00000 2.56202 D16 0.52064 -0.00000 -0.00000 0.00000 -0.00000 0.52063 D17 1.52652 -0.00000 -0.00001 0.00000 -0.00001 1.52652 D18 -0.61621 -0.00000 -0.00001 0.00000 -0.00001 -0.61622 D19 -2.65760 -0.00000 -0.00001 0.00000 -0.00001 -2.65761 D20 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D21 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 D22 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 -0.00000 -0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 -0.00000 0.00000 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0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.227346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928274 6.666804 2 9 0 -2.010747 10.807668 2.820750 3 9 0 2.349029 9.406363 -0.071942 4 8 0 1.087317 8.425782 4.448304 5 7 0 1.127521 11.186789 5.096718 6 7 0 2.119154 10.907698 5.972501 7 7 0 2.735316 12.582021 4.589405 8 7 0 -0.487344 7.382551 6.488942 9 7 0 3.761455 4.252683 11.999747 10 6 0 3.055866 11.767532 5.628256 11 6 0 1.517462 12.184109 4.282639 12 6 0 -0.104810 10.428557 5.106722 13 6 0 -0.056363 9.192574 4.169300 14 6 0 -1.346828 8.332253 4.367486 15 6 0 -1.354410 7.107837 3.441634 16 6 0 -1.471167 7.876928 5.798364 17 6 0 -2.190556 7.235657 8.031534 18 6 0 -0.870975 7.018653 7.765215 19 6 0 2.981963 4.723767 11.286242 20 6 0 0.123615 6.437371 8.684356 21 6 0 -0.112466 6.380354 10.061758 22 6 0 0.818393 5.817818 10.916928 23 6 0 2.013409 5.306394 10.402798 24 6 0 2.264300 5.366653 9.029854 25 6 0 1.324668 5.928366 8.182149 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168867 9.310353 1.952779 28 6 0 1.266867 9.753456 0.645391 29 6 0 0.295530 10.538307 0.050607 30 6 0 -0.817125 10.888793 0.804688 31 6 0 -0.912046 10.444201 2.109785 32 1 0 4.002386 11.814588 6.147868 33 1 0 0.888614 12.583486 3.500059 34 1 0 0.945324 8.005940 5.317362 35 1 0 -2.208099 8.961258 4.132522 36 1 0 -2.740498 7.011566 8.932616 37 1 0 -1.024831 6.794630 10.475521 38 1 0 0.629632 5.779450 11.983394 39 1 0 3.192150 4.971388 8.633050 40 1 0 1.514407 5.970796 7.116914 41 1 0 1.950864 8.701026 2.384547 42 1 0 0.412449 10.864218 -0.975671 43 1 0 -1.611964 11.500783 0.395473 44 1 0 -0.927147 11.085602 4.823349 45 1 0 -0.254343 10.104967 6.136239 46 1 0 -0.464696 6.500673 3.615425 47 1 0 -2.238533 6.494271 3.627273 48 1 0 -1.365802 7.414818 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900070 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468516 3.895188 5.601522 2.836409 0.000000 6 N 5.941223 5.196116 6.232346 3.089946 1.352118 7 N 7.652973 5.366711 5.653510 4.473269 2.188389 8 N 2.551934 5.244789 7.428730 2.780664 4.360998 9 N 9.344258 12.670443 13.201555 9.032722 10.132682 10 C 7.223327 5.871456 6.210234 4.053981 2.082861 11 C 6.630884 4.059553 5.231610 3.786487 1.345149 12 C 4.113015 3.000332 5.821063 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847409 15 C 3.701021 3.808546 5.598562 2.951677 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266224 17 C 1.719250 6.320115 9.538665 5.000039 5.935842 18 C 2.540900 6.332728 8.802876 4.100831 5.337435 19 C 8.190255 11.558787 12.301857 8.003249 9.138918 20 C 3.985957 7.618193 9.510002 4.777723 6.036220 21 C 4.702077 8.696941 10.858525 6.093777 7.020756 22 C 6.074454 9.922234 11.660865 6.979748 7.924408 23 C 6.760552 10.195356 11.253558 6.785589 7.969838 24 C 6.291626 9.296969 9.958370 5.633308 7.115884 25 C 4.977299 7.979797 9.015309 4.498335 6.099980 26 C 5.268108 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648917 3.661567 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827864 3.614576 2.348014 4.942613 5.155189 30 C 6.912359 2.344316 3.604249 4.792626 4.721437 31 C 5.598885 1.358205 4.058528 3.679693 3.692295 32 H 8.002573 6.945600 6.871621 4.782274 3.124723 33 H 6.827754 3.467172 4.998611 4.269092 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193694 35 H 2.841844 2.273526 6.216353 3.353538 4.124200 36 H 2.455347 7.231724 10.616987 6.063104 6.863539 37 H 4.426094 8.698966 11.377744 6.591598 7.270158 38 H 6.772663 10.780010 12.705981 7.999383 8.770035 39 H 7.115432 9.742440 9.805955 5.820246 7.443087 40 H 4.917229 7.367433 8.011203 3.651143 5.606911 41 H 6.571764 4.508056 2.586576 2.254011 3.769985 42 H 8.859712 4.504208 2.586969 5.985059 6.122850 43 H 7.344879 2.553704 4.504946 5.759096 5.450236 44 H 4.190013 2.293869 6.125116 3.357583 2.075242 45 H 3.523554 3.817225 6.768095 2.732917 2.039728 46 H 4.200597 4.644565 5.473277 2.609306 5.166146 47 H 3.440329 4.394059 6.573446 3.932697 5.958969 48 H 4.593704 3.479808 4.883604 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414432 6.405332 0.000000 9 N 9.127655 11.195714 7.630029 0.000000 10 C 1.317288 1.358439 5.702910 9.877587 0.000000 11 C 2.201565 1.317425 5.651724 11.291447 2.085883 12 C 2.434166 3.601575 3.366751 10.030115 3.471991 13 C 3.305458 4.411157 2.973662 10.014697 4.294756 14 C 4.606737 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928920 3.180150 10.371369 6.778246 16 C 4.701733 6.426040 1.299698 8.886656 5.971580 17 C 6.024707 8.043387 2.302629 7.750567 7.337478 18 C 5.222965 7.351338 1.381473 6.858664 6.522156 19 C 8.198859 10.327663 6.489940 1.156987 9.035093 20 C 5.596442 7.832390 2.467079 5.385031 6.807971 21 C 6.496076 8.747411 3.729605 4.825977 7.662634 22 C 7.214306 9.458678 4.874464 3.504820 8.268944 23 C 7.142361 9.340848 5.087481 2.591568 8.101190 24 C 6.330218 8.485339 4.253425 3.507516 7.291687 25 C 5.505225 7.692130 2.874889 4.829069 6.604186 26 C 4.049406 4.385670 4.434310 11.357794 4.680797 27 C 4.428625 4.484347 5.199637 11.543098 4.807039 28 C 5.516953 5.070736 6.545650 12.860905 5.664448 29 C 6.207325 5.543465 7.212756 13.939285 6.343549 30 C 5.943768 5.459940 6.686795 13.796040 6.248124 31 C 4.931894 4.901229 5.360139 12.569323 5.465819 32 H 2.097562 2.150169 6.317987 9.564777 1.080791 33 H 3.230396 2.144058 6.154381 12.243374 3.145152 34 H 3.198012 4.967344 1.952883 8.165281 4.324421 35 H 5.089133 6.144593 3.317533 10.940726 6.149937 36 H 6.896256 8.937449 3.344529 7.700268 8.193646 37 H 6.861425 9.070775 4.065385 5.629680 8.054677 38 H 8.040426 10.265474 5.831516 3.484193 9.062644 39 H 6.593150 8.630267 4.893831 3.489312 7.432021 40 H 5.103764 7.182424 2.528717 5.642978 6.180158 41 H 4.215582 4.531985 4.952705 10.747933 4.598493 42 H 7.154846 6.270298 8.285655 14.942882 7.170459 43 H 6.736188 6.136529 7.440092 14.699244 7.017251 44 H 3.260698 3.963286 4.084142 10.962321 4.120352 45 H 2.510911 4.179301 2.755039 9.206335 3.738938 46 H 5.626184 6.940570 3.005881 9.654568 6.647229 47 H 6.630827 7.919948 3.470569 10.541485 7.735753 48 H 6.094849 6.952463 4.187736 11.337924 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527141 1.506716 2.481796 17 C 7.231237 4.806190 4.827127 3.916586 4.667190 18 C 6.671949 4.391131 4.280202 3.673764 4.351439 19 C 10.336921 8.958753 8.936024 8.923497 9.275009 20 C 7.371765 5.364812 5.292378 4.938436 5.488189 21 C 8.350955 6.398467 6.529379 6.144778 6.774784 22 C 9.221287 7.474603 7.595041 7.342053 7.890833 23 C 9.219830 7.666278 7.631700 7.541353 7.940101 24 C 8.340954 6.828361 6.606673 6.600963 6.881496 25 C 7.374121 5.635013 5.353994 5.240917 5.571453 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715943 3.580501 2.535355 3.621631 3.665336 28 C 4.381831 4.716008 3.805715 4.764999 4.657185 29 C 4.702326 5.073127 4.347236 5.118541 5.097989 30 C 4.384550 4.384827 3.844026 4.417014 4.640883 31 C 3.694737 3.103790 2.557414 3.121950 3.619507 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583176 4.880842 5.917542 34 H 4.342244 2.648815 1.931197 2.502540 3.100600 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155226 5.767160 5.886472 4.952468 5.664044 37 H 8.594272 6.547966 6.815899 6.306826 7.048566 38 H 10.055324 8.333200 8.554535 8.271956 8.869200 39 H 8.588015 7.285988 6.949555 7.077625 7.224017 40 H 6.829230 5.151152 4.640646 4.617629 4.799027 41 H 3.990295 3.823663 2.730554 3.865594 3.818445 42 H 5.532901 6.119875 5.430001 6.168893 6.061747 43 H 5.036894 5.061329 4.689296 5.087904 5.351954 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732128 4.177778 46 H 6.056035 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453493 2.418334 25 C 4.158848 3.753464 2.486646 3.719285 1.397793 26 C 3.869797 6.254685 5.767533 10.307002 6.776830 27 C 4.879857 7.248541 6.572462 10.556402 7.393288 28 C 6.129545 8.535115 7.920948 11.893992 8.770884 29 C 6.575779 8.987954 8.559432 12.933109 9.559752 30 C 5.868211 8.213344 7.964284 12.739843 9.098864 31 C 4.528700 6.855396 6.612107 11.493217 7.768672 32 H 6.751822 7.928892 7.026126 8.816116 7.098810 33 H 5.744777 7.656032 7.228767 11.259749 8.076936 34 H 2.467273 4.218271 3.204008 7.109719 3.804243 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821450 2.743445 2.723897 4.582590 2.157506 38 H 6.860567 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870457 4.631784 2.672999 3.401125 40 H 3.779625 4.020343 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804179 6.939061 42 H 7.639337 10.053449 9.635281 13.952135 10.629983 43 H 6.507179 8.765585 8.657462 13.625013 9.866912 44 H 3.397381 5.168242 5.019741 9.875377 6.133313 45 H 2.561050 3.946391 3.543886 8.121178 4.481854 46 H 2.769888 4.798001 4.201681 8.595248 5.103350 47 H 2.685931 4.466483 4.389505 9.436529 5.581852 48 H 3.436698 5.699860 5.407986 10.257085 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040458 9.082102 9.041516 7.941084 6.731908 27 C 8.716779 9.626868 9.388703 8.175434 7.089933 28 C 10.096948 11.008853 10.748985 9.515153 8.452063 29 C 10.847958 11.858892 11.725693 10.547461 9.403863 30 C 10.320655 11.430096 11.458569 10.375094 9.144399 31 C 8.965939 10.097703 10.184763 9.151941 7.891087 32 H 7.860117 8.297168 8.026023 7.273421 6.779092 33 H 9.084982 10.039379 10.093019 9.195315 8.148787 34 H 5.125500 6.013246 5.855768 4.742166 3.559104 35 H 6.797690 8.066538 8.396161 7.543699 6.170766 36 H 2.929155 4.245967 5.260102 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281450 9.077274 8.707455 7.441531 6.456930 42 H 11.924992 12.925357 12.764092 11.565601 10.443201 43 H 11.041031 12.202612 12.315045 11.278542 10.015386 44 H 7.088300 8.241854 8.554318 7.783726 6.553570 45 H 5.413185 6.510406 6.809738 6.096572 4.911519 46 H 6.457070 7.444767 7.323642 6.168425 4.938049 47 H 6.777591 7.933565 8.086890 7.122844 5.810640 48 H 7.837584 8.941632 8.944118 7.835845 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481403 7.248880 7.254954 33 H 3.143349 3.631255 4.037483 4.053791 3.612001 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041555 4.089582 36 H 7.308626 8.323802 9.604948 10.027235 9.208445 37 H 8.336666 9.153048 10.518459 11.155147 10.503824 38 H 10.057362 10.647595 12.031173 12.851060 12.375862 39 H 8.167600 8.218656 9.506713 10.631995 10.600624 40 H 5.917602 6.159572 7.500027 8.501795 8.334683 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903431 4.957170 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319373 3.650646 4.732865 5.439518 5.223030 47 H 4.010416 4.727009 5.639303 5.963911 5.412874 48 H 2.673590 3.195735 3.931868 4.243828 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953904 4.925417 0.000000 35 H 2.823179 7.125534 4.807305 3.501507 0.000000 36 H 7.853486 8.734433 8.586584 5.257768 5.208229 37 H 9.127849 8.318742 9.264404 5.652909 6.806470 38 H 11.028365 9.047195 10.877911 7.035120 8.933802 39 H 9.452465 7.325435 9.465617 5.024990 8.083100 40 H 7.139354 6.424873 7.563129 2.775618 5.630853 41 H 3.363095 5.297697 4.176869 3.177366 4.518862 42 H 3.383894 8.033409 4.818171 6.932242 6.048319 43 H 2.131928 8.044218 4.130810 6.555809 4.557422 44 H 2.788378 5.156168 2.700323 3.637927 2.575057 45 H 4.093896 4.587230 3.794582 2.552582 3.023262 46 H 4.244818 7.389572 6.232605 2.674055 3.059627 47 H 4.434443 8.579524 6.846442 3.908770 2.518377 48 H 3.076381 7.890700 5.746283 3.772773 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741750 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829097 10.120233 7.382058 5.480871 42 H 11.088650 12.237529 13.922622 11.609467 9.521021 43 H 9.711306 11.140016 13.116338 11.557257 9.248390 44 H 6.063999 7.097114 9.046826 8.298557 6.114153 45 H 4.854876 5.511928 7.326714 6.668284 4.602344 46 H 5.806273 6.889200 8.469984 6.394357 4.056852 47 H 5.354085 6.961450 8.863526 7.541173 5.151328 48 H 6.693226 8.111947 9.929902 8.103377 5.716812 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491639 6.394378 6.056848 4.763875 4.403372 47 H 4.895424 6.878316 5.991851 4.922463 4.823799 48 H 3.557346 5.139906 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934364663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3460. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3460. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3252 488. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000040 -0.000000436 -0.000000487 2 9 0.000000134 0.000000088 -0.000000024 3 9 0.000000614 0.000000843 0.000000348 4 8 0.000000157 0.000000179 0.000000088 5 7 -0.000000298 0.000000308 0.000000255 6 7 -0.000000097 -0.000000054 0.000000731 7 7 -0.000000481 0.000000265 0.000000749 8 7 0.000000005 -0.000000235 -0.000000261 9 7 -0.000000441 -0.000000441 -0.000000110 10 6 -0.000000328 0.000000298 0.000000681 11 6 -0.000000046 0.000000362 0.000000493 12 6 -0.000000267 -0.000000126 0.000000120 13 6 0.000000091 0.000000125 0.000000035 14 6 0.000000180 -0.000000003 -0.000000199 15 6 0.000000367 0.000000074 -0.000000389 16 6 -0.000000096 -0.000000163 -0.000000399 17 6 -0.000000135 -0.000000543 -0.000000514 18 6 -0.000000200 -0.000000437 -0.000000099 19 6 -0.000000181 -0.000000558 0.000000047 20 6 -0.000000195 -0.000000389 -0.000000340 21 6 -0.000000373 -0.000000564 -0.000000372 22 6 -0.000000516 -0.000000533 -0.000000210 23 6 -0.000000382 -0.000000389 -0.000000225 24 6 -0.000000173 -0.000000249 -0.000000296 25 6 -0.000000140 -0.000000235 -0.000000154 26 6 0.000000234 0.000000295 0.000000113 27 6 0.000000378 0.000000487 0.000000199 28 6 0.000000465 0.000000670 0.000000269 29 6 0.000000497 0.000000641 0.000000215 30 6 0.000000359 0.000000449 0.000000132 31 6 0.000000202 0.000000293 0.000000095 32 1 -0.000000398 0.000000252 0.000000860 33 1 -0.000000093 0.000000249 0.000000632 34 1 0.000000080 0.000000077 -0.000000005 35 1 0.000000123 -0.000000084 -0.000000254 36 1 -0.000000278 -0.000000684 -0.000000564 37 1 -0.000000440 -0.000000687 -0.000000356 38 1 -0.000000531 -0.000000718 -0.000000257 39 1 -0.000000044 -0.000000160 -0.000000071 40 1 0.000000034 -0.000000121 -0.000000159 41 1 0.000000366 0.000000520 0.000000221 42 1 0.000000574 0.000000771 0.000000293 43 1 0.000000343 0.000000414 0.000000112 44 1 -0.000000148 -0.000000038 0.000000162 45 1 -0.000000216 -0.000000135 0.000000139 46 1 0.000000426 0.000000145 -0.000000337 47 1 0.000000421 -0.000000023 -0.000000561 48 1 0.000000486 0.000000200 -0.000000345 ------------------------------------------------------------------- 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 0.000000264 RMS 0.000000061 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= -2.00D-11 DEPred=-2.23D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00289 0.00344 0.00438 0.00788 Eigenvalues --- 0.01001 0.01035 0.01362 0.01502 0.01652 Eigenvalues --- 0.01824 0.01923 0.02017 0.02122 0.02130 Eigenvalues --- 0.02177 0.02190 0.02219 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02248 0.02264 0.02269 Eigenvalues --- 0.02289 0.02293 0.02308 0.02322 0.02337 Eigenvalues --- 0.02514 0.02539 0.02589 0.03309 0.04313 Eigenvalues --- 0.04727 0.04990 0.05118 0.05463 0.05556 Eigenvalues --- 0.05643 0.05975 0.06595 0.06829 0.06957 Eigenvalues --- 0.07244 0.08313 0.09053 0.09517 0.12678 Eigenvalues --- 0.15409 0.15533 0.15848 0.15965 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16028 0.16045 0.16637 0.17318 0.17570 Eigenvalues --- 0.19178 0.19306 0.21090 0.22030 0.22173 Eigenvalues --- 0.22674 0.23051 0.23226 0.23550 0.23784 Eigenvalues --- 0.24058 0.24650 0.24901 0.24988 0.25057 Eigenvalues --- 0.25126 0.25381 0.25801 0.25857 0.26597 Eigenvalues --- 0.27797 0.29222 0.29557 0.30445 0.31161 Eigenvalues --- 0.32869 0.33918 0.34242 0.34605 0.34669 Eigenvalues --- 0.34728 0.34950 0.35039 0.35288 0.35469 Eigenvalues --- 0.35533 0.35568 0.35590 0.35593 0.35649 Eigenvalues --- 0.35836 0.35985 0.36101 0.36304 0.37758 Eigenvalues --- 0.39600 0.39878 0.40347 0.42405 0.42812 Eigenvalues --- 0.43442 0.44187 0.45944 0.46098 0.46642 Eigenvalues --- 0.47239 0.47273 0.47473 0.47910 0.48285 Eigenvalues --- 0.48469 0.48982 0.50311 0.52105 0.52293 Eigenvalues --- 0.53113 0.53970 0.55575 0.59719 0.61653 Eigenvalues --- 0.66124 0.75291 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.76951915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02227624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 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0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000039 0.000004 NO Predicted change in Energy=-2.830736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973881 7.928288 6.666805 2 9 0 -2.010750 10.807655 2.820749 3 9 0 2.349040 9.406384 -0.071938 4 8 0 1.087324 8.425787 4.448306 5 7 0 1.127507 11.186797 5.096719 6 7 0 2.119142 10.907715 5.972501 7 7 0 2.735285 12.582053 4.589414 8 7 0 -0.487340 7.382538 6.488936 9 7 0 3.761443 4.252654 11.999745 10 6 0 3.055844 11.767563 5.628262 11 6 0 1.517436 12.184126 4.282645 12 6 0 -0.104817 10.428553 5.106723 13 6 0 -0.056359 9.192573 4.169300 14 6 0 -1.346820 8.332242 4.367481 15 6 0 -1.354387 7.107824 3.441631 16 6 0 -1.471161 7.876922 5.798359 17 6 0 -2.190547 7.235673 8.031537 18 6 0 -0.870970 7.018654 7.765214 19 6 0 2.981953 4.723743 11.286240 20 6 0 0.123617 6.437367 8.684354 21 6 0 -0.112435 6.380412 10.061764 22 6 0 0.818420 5.817871 10.916934 23 6 0 2.013402 5.306377 10.402795 24 6 0 2.264266 5.366574 9.029844 25 6 0 1.324637 5.928294 8.182138 26 6 0 0.058729 9.653789 2.719805 27 6 0 1.168875 9.310362 1.952781 28 6 0 1.266875 9.753468 0.645394 29 6 0 0.295534 10.538314 0.050609 30 6 0 -0.817125 10.888792 0.804689 31 6 0 -0.912046 10.444196 2.109785 32 1 0 4.002362 11.814628 6.147875 33 1 0 0.888584 12.583498 3.500066 34 1 0 0.945330 8.005939 5.317361 35 1 0 -2.208093 8.961240 4.132510 36 1 0 -2.740487 7.011591 8.932623 37 1 0 -1.024773 6.794745 10.475529 38 1 0 0.629683 5.779551 11.983406 39 1 0 3.192091 4.971255 8.633034 40 1 0 1.514353 5.970677 7.116898 41 1 0 1.950875 8.701039 2.384549 42 1 0 0.412452 10.864228 -0.975668 43 1 0 -1.611968 11.500777 0.395473 44 1 0 -0.927160 11.085592 4.823349 45 1 0 -0.254346 10.104962 6.136239 46 1 0 -0.464672 6.500666 3.615431 47 1 0 -2.238509 6.494255 3.627264 48 1 0 -1.365773 7.414804 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900053 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654313 4.233238 4.794382 0.000000 5 N 5.468494 3.895182 5.601520 2.836411 0.000000 6 N 5.941205 5.196111 6.232343 3.089949 1.352118 7 N 7.652950 5.366704 5.653518 4.473279 2.188389 8 N 2.551933 5.244788 7.428733 2.780667 4.361007 9 N 9.344256 12.670447 13.201565 9.032728 10.132706 10 C 7.223308 5.871450 6.210235 4.053989 2.082861 11 C 6.630860 4.059546 5.231616 3.786496 1.345149 12 C 4.112993 3.000329 5.821063 2.421938 1.446947 13 C 4.043251 2.871711 4.880549 1.404925 2.497714 14 C 2.845593 2.993468 5.875508 2.437281 3.847410 15 C 3.701036 3.808550 5.598564 2.951673 5.053428 16 C 1.736376 4.212662 7.168932 2.944443 4.266222 17 C 1.719250 6.320103 9.538666 5.000036 5.935825 18 C 2.540899 6.332721 8.802878 4.100831 5.337433 19 C 8.190253 11.558790 12.301866 8.003255 9.138939 20 C 3.985956 7.618190 9.510007 4.777725 6.036225 21 C 4.702078 8.696918 10.858511 6.093758 7.020717 22 C 6.074454 9.922215 11.660854 6.979733 7.924381 23 C 6.760550 10.195356 11.253566 6.785593 7.969856 24 C 6.291622 9.296988 9.958397 5.633335 7.115946 25 C 4.977295 7.979817 9.015336 4.498365 6.100043 26 C 5.268100 2.371569 3.619470 2.356632 3.023594 27 C 6.426085 3.620120 2.345527 2.648918 3.661566 28 C 7.587667 4.072628 1.343917 4.032012 4.678477 29 C 7.827858 3.614577 2.348014 4.942615 5.155185 30 C 6.912350 2.344317 3.604249 4.792626 4.721432 31 C 5.598874 1.358205 4.058528 3.679693 3.692290 32 H 8.002555 6.945595 6.871622 4.782282 3.124723 33 H 6.827726 3.467164 4.998620 4.269100 2.134750 34 H 4.145750 4.777143 5.742490 0.975546 3.193701 35 H 2.841843 2.273523 6.216349 3.353538 4.124201 36 H 2.455349 7.231710 10.616988 6.063100 6.863518 37 H 4.426096 8.698924 11.377712 6.591561 7.270078 38 H 6.772664 10.779982 12.705960 7.999358 8.769983 39 H 7.115427 9.742473 9.806000 5.820290 7.443184 40 H 4.917222 7.367469 8.011250 3.651205 5.607021 41 H 6.571763 4.508056 2.586576 2.254013 3.769985 42 H 8.859706 4.504208 2.586969 5.985060 6.122845 43 H 7.344868 2.553704 4.504946 5.759097 5.450230 44 H 4.189983 2.293867 6.125117 3.357583 2.075242 45 H 3.523531 3.817225 6.768094 2.732915 2.039728 46 H 4.200610 4.644570 5.473286 2.609304 5.166147 47 H 3.440354 4.394060 6.573446 3.932695 5.958969 48 H 4.593718 3.479816 4.883601 3.355276 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414445 6.405345 0.000000 9 N 9.127686 11.195753 7.630029 0.000000 10 C 1.317288 1.358439 5.702925 9.877627 0.000000 11 C 2.201566 1.317424 5.651734 11.291477 2.085883 12 C 2.434166 3.601575 3.366756 10.030127 3.471992 13 C 3.305458 4.411161 2.973665 10.014703 4.294759 14 C 4.606739 5.896924 2.478148 10.049320 5.724897 15 C 5.736713 6.928925 3.180142 10.371356 6.778248 16 C 4.701735 6.426040 1.299698 8.886655 5.971582 17 C 6.024694 8.043370 2.302629 7.750565 7.337464 18 C 5.222967 7.351338 1.381473 6.858663 6.522159 19 C 8.198888 10.327698 6.489939 1.156987 9.035130 20 C 5.596453 7.832401 2.467079 5.385031 6.807984 21 C 6.496035 8.747369 3.729599 4.825977 7.662592 22 C 7.214278 9.458648 4.874459 3.504821 8.268915 23 C 7.142386 9.340876 5.087480 2.591568 8.101220 24 C 6.330296 8.485423 4.253429 3.507516 7.291777 25 C 5.505303 7.692210 2.874895 4.829069 6.604273 26 C 4.049403 4.385672 4.434312 11.357800 4.680797 27 C 4.428622 4.484354 5.199640 11.543106 4.807041 28 C 5.516948 5.070741 6.545653 12.860914 5.664447 29 C 6.207319 5.543465 7.212757 13.939293 6.343545 30 C 5.943762 5.459935 6.686796 13.796046 6.248119 31 C 4.931889 4.901226 5.360139 12.569328 5.465815 32 H 2.097562 2.150169 6.318004 9.564825 1.080791 33 H 3.230396 2.144058 6.154388 12.243399 3.145152 34 H 3.198022 4.967359 1.952885 8.165286 4.324435 35 H 5.089135 6.144594 3.317535 10.940728 6.149939 36 H 6.896238 8.937426 3.344529 7.700263 8.193627 37 H 6.861340 9.070685 4.065373 5.629682 8.054586 38 H 8.040368 10.265413 5.831510 3.484193 9.062582 39 H 6.593270 8.630398 4.893838 3.489311 7.432161 40 H 5.103896 7.182557 2.528728 5.642979 6.180300 41 H 4.215582 4.531997 4.952709 10.747942 4.598499 42 H 7.154840 6.270296 8.285657 14.942891 7.170455 43 H 6.736182 6.136522 7.440092 14.699250 7.017244 44 H 3.260697 3.963284 4.084143 10.962330 4.120350 45 H 2.510910 4.179299 2.755045 9.206344 3.738936 46 H 5.626185 6.940579 3.005869 9.654550 6.647234 47 H 6.630828 7.919952 3.470563 10.541471 7.735757 48 H 6.094845 6.952465 4.187728 11.337910 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382170 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892666 3.919336 2.561358 1.535075 0.000000 16 C 5.457208 2.975917 2.527140 1.506715 2.481796 17 C 7.231219 4.806173 4.827120 3.916586 4.667199 18 C 6.671946 4.391125 4.280199 3.673763 4.351437 19 C 10.336947 8.958764 8.936029 8.923495 9.274997 20 C 7.371772 5.364812 5.292378 4.938435 5.488183 21 C 8.350915 6.398432 6.529358 6.144770 6.774786 22 C 9.221259 7.474578 7.595025 7.342047 7.890831 23 C 9.219851 7.666285 7.631703 7.541351 7.940089 24 C 8.341023 6.828401 6.606697 6.600966 6.881477 25 C 7.374189 5.635056 5.354021 5.240922 5.571433 26 C 3.312537 2.514833 1.525451 2.537102 2.999977 27 C 3.715949 3.580501 2.535355 3.621631 3.665337 28 C 4.381834 4.716008 3.805715 4.764999 4.657187 29 C 4.702326 5.073126 4.347236 5.118541 5.097993 30 C 4.384546 4.384826 3.844025 4.417013 4.640887 31 C 3.694734 3.103788 2.557414 3.121950 3.619511 32 H 3.128973 4.458040 5.221413 6.626505 7.627091 33 H 1.080455 2.865655 3.583178 4.880841 5.917545 34 H 4.342256 2.648818 1.931197 2.502538 3.100592 35 H 4.928398 2.743332 2.164447 1.092082 2.154363 36 H 8.155202 5.767140 5.886465 4.952469 5.664055 37 H 8.594189 6.547898 6.815859 6.306812 7.048573 38 H 10.055268 8.333156 8.554509 8.271947 8.869203 39 H 8.588123 7.286053 6.949595 7.077633 7.223991 40 H 6.829344 5.151230 4.640698 4.617639 4.798995 41 H 3.990305 3.823663 2.730554 3.865594 3.818444 42 H 5.532899 6.119874 5.430001 6.168892 6.061751 43 H 5.036888 5.061328 4.689296 5.087903 5.351959 44 H 2.734080 1.090068 2.183941 2.822209 4.232529 45 H 3.301204 1.089484 2.177270 2.732131 4.177779 46 H 6.056043 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172838 1.092061 48 H 5.884251 4.246037 2.832830 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501374 3.717409 1.398649 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197907 4.267122 1.434583 2.793468 24 C 5.540555 4.933103 3.762760 2.453494 2.418333 25 C 4.158851 3.753457 2.486645 3.719286 1.397793 26 C 3.869795 6.254680 5.767532 10.307007 6.776831 27 C 4.879858 7.248539 6.572462 10.556410 7.393291 28 C 6.129545 8.535114 7.920948 11.894000 8.770887 29 C 6.575778 8.987950 8.559431 12.933116 9.559753 30 C 5.868208 8.213337 7.964281 12.739848 9.098863 31 C 4.528697 6.855388 6.612103 11.493222 7.768671 32 H 6.751826 7.928880 7.026131 8.816160 7.098827 33 H 5.744773 7.656011 7.228762 11.259771 8.076940 34 H 2.467273 4.218268 3.204007 7.109723 3.804245 35 H 2.119875 4.263837 4.331060 9.801470 5.703166 36 H 3.490500 1.079167 2.204084 6.596975 2.931631 37 H 4.821441 2.743455 2.723895 4.582592 2.157505 38 H 6.860562 5.068654 4.645480 2.670945 3.401847 39 H 6.182572 5.870449 4.631783 2.672999 3.401124 40 H 3.779631 4.020332 2.684834 4.592615 2.146827 41 H 4.903427 7.154519 6.304345 9.804188 6.939065 42 H 7.639335 10.053445 9.635280 13.952143 10.629984 43 H 6.507176 8.765577 8.657458 13.625017 9.866911 44 H 3.397373 5.168219 5.019731 9.875385 6.133310 45 H 2.561048 3.946371 3.543879 8.121186 4.481853 46 H 2.769888 4.798008 4.201677 8.595231 5.103340 47 H 2.685934 4.466500 4.389508 9.436516 5.581849 48 H 3.436698 5.699868 5.407984 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040438 9.082087 9.041520 7.941108 6.731933 27 C 8.716763 9.626855 9.388709 8.175461 7.089960 28 C 10.096931 11.008841 10.748991 9.515179 8.452089 29 C 10.847940 11.858878 11.725698 10.547485 9.403887 30 C 10.320635 11.430080 11.458573 10.375116 9.144422 31 C 8.965918 10.097686 10.184766 9.151963 7.891109 32 H 7.860075 8.297139 8.026060 7.273522 6.779186 33 H 9.084943 10.039351 10.093036 9.195376 8.148846 34 H 5.125482 6.013232 5.855771 4.742190 3.559134 35 H 6.797684 8.066533 8.396162 7.543706 6.170773 36 H 2.929164 4.245971 5.260097 5.269068 4.273405 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389317 2.141652 1.082833 41 H 8.281435 9.077262 8.707463 7.441559 6.456959 42 H 11.924974 12.925343 12.764097 11.565625 10.443225 43 H 11.041010 12.202595 12.315047 11.278563 10.015407 44 H 7.088263 8.241826 8.554323 7.783762 6.553607 45 H 5.413146 6.510378 6.809743 6.096612 4.911563 46 H 6.457069 7.444762 7.323626 6.168398 4.938022 47 H 6.777605 7.933573 8.086879 7.122816 5.810611 48 H 7.837583 8.941628 8.944106 7.835826 6.553224 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481402 7.248876 7.254948 33 H 3.143352 3.631263 4.037490 4.053793 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759319 4.034478 4.986282 5.041550 4.089577 36 H 7.308620 8.323800 9.604947 10.027231 9.208437 37 H 8.336628 9.153014 10.518425 11.155110 10.503785 38 H 10.057336 10.647572 12.031149 12.851035 12.375836 39 H 8.167640 8.218700 9.506756 10.632036 10.600662 40 H 5.917649 6.159622 7.500074 8.501838 8.334724 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708506 6.125770 5.418167 46 H 3.319379 3.650654 4.732874 5.439528 5.223040 47 H 4.010416 4.727009 5.639303 5.963912 5.412875 48 H 2.673589 3.195731 3.931866 4.243830 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953919 4.925426 0.000000 35 H 2.823174 7.125537 4.807301 3.501507 0.000000 36 H 7.853477 8.734415 8.586558 5.257765 5.208230 37 H 9.127809 8.318649 9.264324 5.652875 6.806457 38 H 11.028338 9.047129 10.877857 7.035097 8.933795 39 H 9.452503 7.325593 9.465714 5.025030 8.083111 40 H 7.139395 6.425026 7.563231 2.775682 5.630866 41 H 3.363095 5.297703 4.176880 3.177368 4.518859 42 H 3.383894 8.033404 4.818172 6.932242 6.048314 43 H 2.131928 8.044211 4.130804 6.555810 4.557418 44 H 2.788378 5.156166 2.700320 3.637928 2.575057 45 H 4.093896 4.587228 3.794580 2.552583 3.023269 46 H 4.244826 7.389578 6.232613 2.674046 3.059627 47 H 4.434443 8.579529 6.846442 3.908765 2.518376 48 H 3.076386 7.890699 5.746285 3.772762 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317597 0.000000 38 H 4.709909 2.457953 0.000000 39 H 6.280780 4.949934 4.294679 0.000000 40 H 4.741732 4.290298 4.949957 2.472310 0.000000 41 H 8.230454 8.829065 10.120212 7.382104 5.480926 42 H 11.088646 12.237493 13.922598 11.609508 9.521063 43 H 9.711296 11.139976 13.116311 11.557294 9.248429 44 H 6.063973 7.097044 9.046780 8.298616 6.114221 45 H 4.854853 5.511854 7.326667 6.668347 4.602423 46 H 5.806282 6.889205 8.469984 6.394322 4.056809 47 H 5.354106 6.961479 8.863545 7.541131 5.151276 48 H 6.693238 8.111950 9.929902 8.103352 5.716786 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572655 7.183337 6.061999 1.771438 0.000000 46 H 3.491644 6.394389 6.056858 4.763875 4.403370 47 H 4.895423 6.878317 5.991852 4.922461 4.823801 48 H 3.557338 5.139909 4.555426 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724193 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932157217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000022 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3118 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2810 2691. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000339 -0.000000406 -0.000000402 2 9 0.000000077 0.000000144 -0.000000093 3 9 0.000000714 0.000000788 0.000000274 4 8 0.000000427 0.000000150 0.000000037 5 7 -0.000000333 0.000000271 0.000000577 6 7 -0.000000255 0.000000136 0.000000460 7 7 0.000000101 0.000000322 0.000000811 8 7 -0.000000160 -0.000000012 -0.000000456 9 7 -0.000000449 -0.000000435 -0.000000113 10 6 -0.000000344 0.000000347 0.000000671 11 6 -0.000000489 -0.000000130 0.000000635 12 6 0.000000071 0.000000113 0.000000058 13 6 -0.000000290 0.000000065 0.000000190 14 6 0.000000175 0.000000158 -0.000000273 15 6 0.000000148 0.000000022 -0.000000381 16 6 0.000000312 -0.000000441 -0.000000126 17 6 -0.000000234 -0.000000531 -0.000000575 18 6 -0.000000135 -0.000000399 -0.000000281 19 6 -0.000000352 -0.000000434 -0.000000130 20 6 -0.000000261 -0.000000355 -0.000000339 21 6 -0.000000398 -0.000000681 -0.000000119 22 6 -0.000000626 -0.000000522 -0.000000249 23 6 -0.000000214 -0.000000491 -0.000000145 24 6 -0.000000141 -0.000000218 -0.000000220 25 6 0.000000132 -0.000000225 -0.000000275 26 6 0.000000343 0.000000260 0.000000084 27 6 0.000000406 0.000000430 0.000000242 28 6 0.000000309 0.000000751 0.000000367 29 6 0.000000501 0.000000603 0.000000173 30 6 0.000000359 0.000000449 0.000000204 31 6 0.000000227 0.000000351 -0.000000054 32 1 -0.000000388 0.000000250 0.000000841 33 1 -0.000000134 0.000000415 0.000000517 34 1 0.000000097 0.000000078 -0.000000012 35 1 0.000000112 -0.000000111 -0.000000175 36 1 -0.000000324 -0.000000676 -0.000000591 37 1 -0.000000425 -0.000000804 -0.000000328 38 1 -0.000000599 -0.000000763 -0.000000263 39 1 0.000000000 -0.000000083 -0.000000105 40 1 0.000000095 -0.000000095 -0.000000099 41 1 0.000000367 0.000000510 0.000000249 42 1 0.000000574 0.000000775 0.000000308 43 1 0.000000334 0.000000432 0.000000137 44 1 -0.000000166 -0.000000104 0.000000220 45 1 -0.000000290 -0.000000177 0.000000044 46 1 0.000000488 0.000000131 -0.000000319 47 1 0.000000496 -0.000000000 -0.000000582 48 1 0.000000482 0.000000146 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 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 0.000000308 RMS 0.000000088 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= 1.23D-11 DEPred=-2.83D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00263 0.00331 0.00368 0.00788 Eigenvalues --- 0.00982 0.01034 0.01345 0.01570 0.01660 Eigenvalues --- 0.01825 0.01923 0.02014 0.02123 0.02131 Eigenvalues --- 0.02177 0.02190 0.02216 0.02223 0.02227 Eigenvalues --- 0.02238 0.02238 0.02249 0.02263 0.02268 Eigenvalues --- 0.02287 0.02296 0.02308 0.02331 0.02339 Eigenvalues --- 0.02515 0.02546 0.02590 0.03313 0.04365 Eigenvalues --- 0.04724 0.05117 0.05122 0.05479 0.05578 Eigenvalues --- 0.05650 0.05971 0.06627 0.06886 0.06963 Eigenvalues --- 0.07273 0.08314 0.09068 0.09556 0.12711 Eigenvalues --- 0.15459 0.15621 0.15853 0.15981 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16043 0.16626 0.17500 0.17557 Eigenvalues --- 0.19246 0.19384 0.21083 0.22035 0.22282 Eigenvalues --- 0.22880 0.23037 0.23275 0.23567 0.23880 Eigenvalues --- 0.24102 0.24649 0.24924 0.24990 0.25056 Eigenvalues --- 0.25125 0.25427 0.25849 0.26087 0.26790 Eigenvalues --- 0.27994 0.29311 0.29562 0.30493 0.31163 Eigenvalues --- 0.32899 0.34130 0.34341 0.34613 0.34720 Eigenvalues --- 0.34734 0.34963 0.35071 0.35306 0.35472 Eigenvalues --- 0.35534 0.35570 0.35592 0.35612 0.35654 Eigenvalues --- 0.35850 0.35989 0.36106 0.36357 0.37891 Eigenvalues --- 0.39648 0.39900 0.40543 0.42479 0.42812 Eigenvalues --- 0.43446 0.44312 0.46096 0.46279 0.46644 Eigenvalues --- 0.47258 0.47284 0.47501 0.47961 0.48329 Eigenvalues --- 0.48512 0.49126 0.50523 0.52164 0.52304 Eigenvalues --- 0.53132 0.53965 0.55618 0.59766 0.61541 Eigenvalues --- 0.66404 0.74829 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.66977054D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40395 0.59605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.429951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928279 6.666804 2 9 0 -2.010747 10.807664 2.820750 3 9 0 2.349033 9.406371 -0.071941 4 8 0 1.087320 8.425784 4.448304 5 7 0 1.127515 11.186792 5.096719 6 7 0 2.119150 10.907704 5.972500 7 7 0 2.735303 12.582033 4.589408 8 7 0 -0.487343 7.382545 6.488939 9 7 0 3.761451 4.252673 11.999747 10 6 0 3.055858 11.767544 5.628257 11 6 0 1.517451 12.184115 4.282641 12 6 0 -0.104812 10.428554 5.106723 13 6 0 -0.056361 9.192573 4.169300 14 6 0 -1.346825 8.332248 4.367484 15 6 0 -1.354401 7.107831 3.441632 16 6 0 -1.471165 7.876924 5.798361 17 6 0 -2.190553 7.235663 8.031535 18 6 0 -0.870973 7.018653 7.765214 19 6 0 2.981959 4.723759 11.286243 20 6 0 0.123615 6.437369 8.684355 21 6 0 -0.112454 6.380378 10.061760 22 6 0 0.818403 5.817841 10.916930 23 6 0 2.013406 5.306388 10.402797 24 6 0 2.264286 5.366622 9.029851 25 6 0 1.324655 5.928337 8.182145 26 6 0 0.058726 9.653788 2.719805 27 6 0 1.168870 9.310356 1.952780 28 6 0 1.266870 9.753462 0.645392 29 6 0 0.295532 10.538311 0.050608 30 6 0 -0.817125 10.888794 0.804689 31 6 0 -0.912046 10.444200 2.109785 32 1 0 4.002377 11.814603 6.147869 33 1 0 0.888601 12.583491 3.500063 34 1 0 0.945327 8.005939 5.317361 35 1 0 -2.208097 8.961250 4.132517 36 1 0 -2.740494 7.011575 8.932618 37 1 0 -1.024808 6.794677 10.475524 38 1 0 0.629652 5.779493 11.983399 39 1 0 3.192126 4.971335 8.633044 40 1 0 1.514385 5.970747 7.116908 41 1 0 1.950868 8.701030 2.384547 42 1 0 0.412450 10.864224 -0.975669 43 1 0 -1.611965 11.500783 0.395475 44 1 0 -0.927152 11.085596 4.823351 45 1 0 -0.254343 10.104963 6.136239 46 1 0 -0.464686 6.500670 3.615426 47 1 0 -2.238523 6.494264 3.627269 48 1 0 -1.365791 7.414812 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468508 3.895184 5.601522 2.836410 0.000000 6 N 5.941217 5.196113 6.232345 3.089947 1.352118 7 N 7.652964 5.366706 5.653513 4.473273 2.188389 8 N 2.551934 5.244789 7.428731 2.780665 4.361002 9 N 9.344257 12.670444 13.201560 9.032725 10.132691 10 C 7.223320 5.871452 6.210233 4.053984 2.082861 11 C 6.630874 4.059548 5.231613 3.786491 1.345149 12 C 4.113006 3.000331 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701027 3.808549 5.598562 2.951676 5.053428 16 C 1.736377 4.212665 7.168931 2.944443 4.266223 17 C 1.719250 6.320110 9.538665 5.000038 5.935835 18 C 2.540900 6.332725 8.802877 4.100832 5.337434 19 C 8.190254 11.558788 12.301861 8.003252 9.138926 20 C 3.985957 7.618192 9.510004 4.777724 6.036221 21 C 4.702077 8.696931 10.858520 6.093770 7.020739 22 C 6.074454 9.922226 11.660861 6.979743 7.924396 23 C 6.760551 10.195356 11.253562 6.785591 7.969844 24 C 6.291625 9.296977 9.958382 5.633319 7.115908 25 C 4.977298 7.979805 9.015321 4.498348 6.100005 26 C 5.268105 2.371569 3.619470 2.356631 3.023595 27 C 6.426087 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032011 4.678479 29 C 7.827861 3.614576 2.348014 4.942614 5.155187 30 C 6.912356 2.344316 3.604249 4.792626 4.721435 31 C 5.598881 1.358205 4.058528 3.679693 3.692292 32 H 8.002567 6.945597 6.871620 4.782277 3.124723 33 H 6.827742 3.467167 4.998616 4.269096 2.134750 34 H 4.145753 4.777144 5.742488 0.975546 3.193697 35 H 2.841844 2.273526 6.216351 3.353538 4.124200 36 H 2.455348 7.231718 10.616987 6.063103 6.863531 37 H 4.426095 8.698948 11.377731 6.591583 7.270125 38 H 6.772663 10.779998 12.705973 7.999373 8.770013 39 H 7.115430 9.742453 9.805974 5.820264 7.443126 40 H 4.917226 7.367448 8.011223 3.651168 5.606956 41 H 6.571764 4.508056 2.586576 2.254012 3.769986 42 H 8.859709 4.504208 2.586969 5.985059 6.122848 43 H 7.344875 2.553704 4.504946 5.759096 5.450233 44 H 4.189999 2.293868 6.125118 3.357583 2.075242 45 H 3.523545 3.817226 6.768094 2.732916 2.039728 46 H 4.200602 4.644568 5.473280 2.609305 5.166147 47 H 3.440339 4.394061 6.573446 3.932696 5.958969 48 H 4.593709 3.479813 4.883603 3.355281 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414437 6.405337 0.000000 9 N 9.127666 11.195729 7.630030 0.000000 10 C 1.317289 1.358439 5.702916 9.877602 0.000000 11 C 2.201566 1.317425 5.651728 11.291458 2.085883 12 C 2.434166 3.601575 3.366753 10.030119 3.471992 13 C 3.305458 4.411159 2.973663 10.014699 4.294757 14 C 4.606738 5.896922 2.478148 10.049321 5.724895 15 C 5.736714 6.928922 3.180147 10.371365 6.778247 16 C 4.701735 6.426040 1.299698 8.886656 5.971582 17 C 6.024703 8.043381 2.302629 7.750567 7.337473 18 C 5.222966 7.351338 1.381473 6.858664 6.522158 19 C 8.198870 10.327677 6.489940 1.156987 9.035107 20 C 5.596446 7.832395 2.467079 5.385031 6.807976 21 C 6.496059 8.747393 3.729602 4.825977 7.662617 22 C 7.214294 9.458665 4.874462 3.504821 8.268932 23 C 7.142370 9.340859 5.087480 2.591568 8.101201 24 C 6.330248 8.485373 4.253427 3.507516 7.291723 25 C 5.505256 7.692162 2.874892 4.829069 6.604221 26 C 4.049405 4.385670 4.434311 11.357797 4.680796 27 C 4.428624 4.484350 5.199638 11.543102 4.807039 28 C 5.516950 5.070737 6.545651 12.860910 5.664446 29 C 6.207322 5.543464 7.212756 13.939288 6.343546 30 C 5.943765 5.459936 6.686796 13.796042 6.248120 31 C 4.931891 4.901226 5.360139 12.569325 5.465816 32 H 2.097562 2.150169 6.317995 9.564796 1.080791 33 H 3.230396 2.144058 6.154384 12.243383 3.145152 34 H 3.198016 4.967350 1.952885 8.165283 4.324427 35 H 5.089134 6.144593 3.317534 10.940727 6.149938 36 H 6.896249 8.937440 3.344529 7.700267 8.193639 37 H 6.861391 9.070738 4.065380 5.629681 8.054640 38 H 8.040402 10.265448 5.831513 3.484193 9.062619 39 H 6.593197 8.630319 4.893834 3.489312 7.432077 40 H 5.103817 7.182478 2.528722 5.642978 6.180215 41 H 4.215582 4.531990 4.952707 10.747938 4.598496 42 H 7.154843 6.270295 8.285656 14.942886 7.170456 43 H 6.736184 6.136524 7.440092 14.699246 7.017246 44 H 3.260698 3.963286 4.084141 10.962322 4.120352 45 H 2.510911 4.179300 2.755040 9.206336 3.738937 46 H 5.626185 6.940573 3.005876 9.654562 6.647231 47 H 6.630828 7.919949 3.470567 10.541481 7.735754 48 H 6.094847 6.952464 4.187733 11.337920 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975920 2.527141 1.506715 2.481796 17 C 7.231229 4.806183 4.827124 3.916586 4.667194 18 C 6.671948 4.391128 4.280201 3.673764 4.351439 19 C 10.336930 8.958756 8.936026 8.923496 9.275006 20 C 7.371768 5.364810 5.292378 4.938435 5.488187 21 C 8.350938 6.398452 6.529370 6.144775 6.774786 22 C 9.221275 7.474591 7.595034 7.342051 7.890833 23 C 9.219838 7.666279 7.631701 7.541352 7.940097 24 C 8.340981 6.828376 6.606683 6.600964 6.881489 25 C 7.374148 5.635029 5.354005 5.240919 5.571446 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580501 2.535355 3.621631 3.665336 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384547 4.384827 3.844026 4.417014 4.640885 31 C 3.694735 3.103789 2.557414 3.121950 3.619510 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583177 4.880841 5.917543 34 H 4.342249 2.648816 1.931197 2.502539 3.100597 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155216 5.767151 5.886469 4.952468 5.664049 37 H 8.594238 6.547937 6.815882 6.306820 7.048570 38 H 10.055300 8.333180 8.554524 8.271952 8.869202 39 H 8.588058 7.286013 6.949571 7.077629 7.224008 40 H 6.829276 5.151183 4.640668 4.617634 4.799015 41 H 3.990300 3.823663 2.730554 3.865594 3.818444 42 H 5.532899 6.119875 5.430001 6.168892 6.061749 43 H 5.036889 5.061329 4.689296 5.087904 5.351956 44 H 2.734081 1.090068 2.183941 2.822209 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056038 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753461 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767533 10.307004 6.776830 27 C 4.879857 7.248540 6.572462 10.556405 7.393289 28 C 6.129545 8.535115 7.920948 11.893996 8.770886 29 C 6.575778 8.987952 8.559432 12.933112 9.559753 30 C 5.868210 8.213341 7.964283 12.739845 9.098864 31 C 4.528699 6.855392 6.612105 11.493219 7.768672 32 H 6.751824 7.928889 7.026129 8.816134 7.098817 33 H 5.744775 7.656023 7.228765 11.259757 8.076937 34 H 2.467274 4.218271 3.204008 7.109721 3.804244 35 H 2.119875 4.263836 4.331059 9.801470 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670945 3.401847 39 H 6.182569 5.870454 4.631784 2.672999 3.401125 40 H 3.779628 4.020338 2.684836 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804184 6.939063 42 H 7.639336 10.053447 9.635281 13.952139 10.629984 43 H 6.507178 8.765582 8.657460 13.625014 9.866912 44 H 3.397377 5.168231 5.019735 9.875378 6.133310 45 H 2.561049 3.946383 3.543882 8.121179 4.481852 46 H 2.769888 4.798004 4.201680 8.595243 5.103347 47 H 2.685932 4.466490 4.389507 9.436525 5.581851 48 H 3.436698 5.699863 5.407986 10.257081 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040449 9.082096 9.041517 7.941094 6.731918 27 C 8.716773 9.626863 9.388706 8.175446 7.089944 28 C 10.096941 11.008848 10.748988 9.515164 8.452074 29 C 10.847950 11.858886 11.725695 10.547471 9.403874 30 C 10.320646 11.430089 11.458571 10.375103 9.144409 31 C 8.965930 10.097696 10.184764 9.151950 7.891096 32 H 7.860101 8.297156 8.026038 7.273461 6.779130 33 H 9.084965 10.039366 10.093025 9.195339 8.148810 34 H 5.125493 6.013241 5.855769 4.742176 3.559116 35 H 6.797687 8.066536 8.396161 7.543702 6.170769 36 H 2.929158 4.245969 5.260100 5.269075 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077269 8.707459 7.441543 6.456942 42 H 11.924984 12.925352 12.764094 11.565611 10.443211 43 H 11.041022 12.202604 12.315046 11.278551 10.015394 44 H 7.088282 8.241840 8.554318 7.783739 6.553584 45 H 5.413167 6.510392 6.809737 6.096586 4.911534 46 H 6.457071 7.444766 7.323637 6.168415 4.938039 47 H 6.777597 7.933569 8.086887 7.122834 5.810629 48 H 7.837584 8.941631 8.944114 7.835839 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481401 7.248877 7.254950 33 H 3.143350 3.631259 4.037487 4.053792 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089580 36 H 7.308623 8.323801 9.604948 10.027234 9.208442 37 H 8.336651 9.153034 10.518445 11.155131 10.503808 38 H 10.057351 10.647586 12.031163 12.851050 12.375851 39 H 8.167617 8.218674 9.506731 10.632012 10.600640 40 H 5.917622 6.159593 7.500047 8.501813 8.334700 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957171 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319375 3.650649 4.732868 5.439522 5.223034 47 H 4.010416 4.727009 5.639303 5.963912 5.412875 48 H 2.673590 3.195733 3.931867 4.243829 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953910 4.925421 0.000000 35 H 2.823177 7.125535 4.807303 3.501508 0.000000 36 H 7.853482 8.734427 8.586573 5.257768 5.208229 37 H 9.127832 8.318705 9.264370 5.652896 6.806464 38 H 11.028353 9.047168 10.877888 7.035111 8.933799 39 H 9.452481 7.325498 9.465656 5.025006 8.083105 40 H 7.139371 6.424935 7.563171 2.775644 5.630859 41 H 3.363095 5.297699 4.176875 3.177366 4.518860 42 H 3.383894 8.033405 4.818172 6.932242 6.048317 43 H 2.131928 8.044213 4.130806 6.555810 4.557421 44 H 2.788378 5.156168 2.700322 3.637927 2.575056 45 H 4.093896 4.587230 3.794581 2.552582 3.023266 46 H 4.244822 7.389574 6.232608 2.674052 3.059627 47 H 4.434444 8.579526 6.846442 3.908769 2.518377 48 H 3.076384 7.890699 5.746284 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317581 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280789 4.949933 4.294679 0.000000 40 H 4.741743 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829084 10.120225 7.382077 5.480894 42 H 11.088648 12.237514 13.922612 11.609484 9.521039 43 H 9.711302 11.139999 13.116326 11.557272 9.248407 44 H 6.063986 7.097083 9.046805 8.298579 6.114179 45 H 4.854866 5.511896 7.326692 6.668308 4.602374 46 H 5.806277 6.889203 8.469985 6.394344 4.056836 47 H 5.354093 6.961462 8.863535 7.541158 5.151308 48 H 6.693231 8.111949 9.929903 8.103368 5.716803 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499715 0.000000 45 H 4.572655 7.183337 6.061999 1.771437 0.000000 46 H 3.491640 6.394383 6.056853 4.763875 4.403370 47 H 4.895423 6.878317 5.991853 4.922462 4.823800 48 H 3.557342 5.139908 4.555423 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933383740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000184 -0.000000433 -0.000000492 2 9 0.000000123 0.000000102 -0.000000047 3 9 0.000000630 0.000000827 0.000000329 4 8 0.000000201 0.000000173 0.000000067 5 7 -0.000000228 0.000000254 0.000000418 6 7 -0.000000238 0.000000084 0.000000524 7 7 -0.000000247 0.000000363 0.000000715 8 7 -0.000000080 -0.000000169 -0.000000197 9 7 -0.000000380 -0.000000465 -0.000000054 10 6 -0.000000336 0.000000195 0.000000771 11 6 -0.000000287 0.000000128 0.000000574 12 6 -0.000000108 -0.000000009 0.000000138 13 6 0.000000014 0.000000150 0.000000077 14 6 0.000000183 0.000000020 -0.000000243 15 6 0.000000325 0.000000055 -0.000000391 16 6 0.000000069 -0.000000253 -0.000000265 17 6 -0.000000086 -0.000000560 -0.000000522 18 6 -0.000000132 -0.000000408 -0.000000271 19 6 -0.000000432 -0.000000409 -0.000000182 20 6 -0.000000216 -0.000000378 -0.000000372 21 6 -0.000000354 -0.000000633 -0.000000318 22 6 -0.000000433 -0.000000603 -0.000000252 23 6 -0.000000295 -0.000000435 -0.000000189 24 6 -0.000000188 -0.000000212 -0.000000164 25 6 -0.000000052 -0.000000224 -0.000000133 26 6 0.000000279 0.000000275 0.000000092 27 6 0.000000363 0.000000472 0.000000221 28 6 0.000000442 0.000000673 0.000000304 29 6 0.000000493 0.000000633 0.000000201 30 6 0.000000351 0.000000452 0.000000162 31 6 0.000000214 0.000000304 0.000000071 32 1 -0.000000371 0.000000264 0.000000851 33 1 -0.000000109 0.000000309 0.000000573 34 1 0.000000074 0.000000080 -0.000000000 35 1 0.000000109 -0.000000079 -0.000000242 36 1 -0.000000313 -0.000000696 -0.000000564 37 1 -0.000000462 -0.000000728 -0.000000344 38 1 -0.000000557 -0.000000737 -0.000000288 39 1 -0.000000063 -0.000000109 -0.000000069 40 1 0.000000046 -0.000000106 -0.000000127 41 1 0.000000360 0.000000520 0.000000223 42 1 0.000000578 0.000000775 0.000000290 43 1 0.000000344 0.000000426 0.000000118 44 1 -0.000000149 -0.000000059 0.000000167 45 1 -0.000000242 -0.000000142 0.000000088 46 1 0.000000431 0.000000148 -0.000000334 47 1 0.000000431 -0.000000021 -0.000000562 48 1 0.000000483 0.000000188 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000023 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= 6.82D-12 DEPred=-4.43D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00269 0.00330 0.00376 0.00788 Eigenvalues --- 0.00985 0.01035 0.01352 0.01521 0.01651 Eigenvalues --- 0.01825 0.01923 0.02017 0.02122 0.02131 Eigenvalues --- 0.02177 0.02190 0.02217 0.02222 0.02227 Eigenvalues --- 0.02237 0.02238 0.02249 0.02264 0.02268 Eigenvalues --- 0.02287 0.02294 0.02307 0.02325 0.02337 Eigenvalues --- 0.02514 0.02542 0.02590 0.03314 0.04312 Eigenvalues --- 0.04718 0.05015 0.05117 0.05457 0.05562 Eigenvalues --- 0.05644 0.05971 0.06600 0.06832 0.06959 Eigenvalues --- 0.07236 0.08313 0.09052 0.09521 0.12677 Eigenvalues --- 0.15430 0.15552 0.15856 0.15965 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16028 0.16043 0.16631 0.17374 0.17591 Eigenvalues --- 0.19159 0.19345 0.21078 0.22031 0.22211 Eigenvalues --- 0.22724 0.23052 0.23223 0.23558 0.23799 Eigenvalues --- 0.24069 0.24651 0.24903 0.24989 0.25058 Eigenvalues --- 0.25126 0.25390 0.25834 0.25918 0.26634 Eigenvalues --- 0.27791 0.29234 0.29561 0.30443 0.31159 Eigenvalues --- 0.32884 0.33957 0.34251 0.34606 0.34680 Eigenvalues --- 0.34728 0.34954 0.35042 0.35289 0.35469 Eigenvalues --- 0.35533 0.35567 0.35590 0.35598 0.35652 Eigenvalues --- 0.35840 0.35988 0.36099 0.36312 0.37751 Eigenvalues --- 0.39606 0.39857 0.40415 0.42428 0.42813 Eigenvalues --- 0.43442 0.44237 0.45928 0.46099 0.46643 Eigenvalues --- 0.47250 0.47270 0.47464 0.47904 0.48291 Eigenvalues --- 0.48464 0.48975 0.50313 0.52113 0.52300 Eigenvalues --- 0.53119 0.53974 0.55583 0.59694 0.61552 Eigenvalues --- 0.66166 0.75404 1.29966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.82929894D-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= 2.15060095D-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 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.229253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928263 6.666798 2 9 0 -2.010744 10.807673 2.820755 3 9 0 2.349025 9.406365 -0.071945 4 8 0 1.087317 8.425778 4.448301 5 7 0 1.127522 11.186784 5.096721 6 7 0 2.119156 10.907691 5.972502 7 7 0 2.735318 12.582015 4.589407 8 7 0 -0.487345 7.382548 6.488939 9 7 0 3.761459 4.252700 11.999753 10 6 0 3.055869 11.767525 5.628257 11 6 0 1.517464 12.184104 4.282642 12 6 0 -0.104808 10.428552 5.106725 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346829 8.332251 4.367484 15 6 0 -1.354412 7.107837 3.441629 16 6 0 -1.471168 7.876923 5.798361 17 6 0 -2.190559 7.235647 8.031529 18 6 0 -0.870977 7.018649 7.765212 19 6 0 2.981965 4.723780 11.286247 20 6 0 0.123614 6.437370 8.684355 21 6 0 -0.112465 6.380361 10.061757 22 6 0 0.818395 5.817830 10.916929 23 6 0 2.013410 5.306402 10.402800 24 6 0 2.264299 5.366654 9.029855 25 6 0 1.324666 5.928362 8.182148 26 6 0 0.058724 9.653789 2.719805 27 6 0 1.168865 9.310353 1.952778 28 6 0 1.266865 9.753459 0.645390 29 6 0 0.295530 10.538314 0.050609 30 6 0 -0.817124 10.888801 0.804693 31 6 0 -0.912045 10.444206 2.109788 32 1 0 4.002390 11.814579 6.147867 33 1 0 0.888615 12.583483 3.500064 34 1 0 0.945324 8.005936 5.317359 35 1 0 -2.208099 8.961257 4.132521 36 1 0 -2.740502 7.011553 8.932610 37 1 0 -1.024828 6.794640 10.475519 38 1 0 0.629636 5.779468 11.983396 39 1 0 3.192149 4.971385 8.633052 40 1 0 1.514404 5.970786 7.116913 41 1 0 1.950861 8.701023 2.384543 42 1 0 0.412448 10.864228 -0.975668 43 1 0 -1.611962 11.500794 0.395480 44 1 0 -0.927146 11.085597 4.823355 45 1 0 -0.254340 10.104959 6.136241 46 1 0 -0.464698 6.500673 3.615419 47 1 0 -2.238534 6.494271 3.627267 48 1 0 -1.365804 7.414820 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468521 3.895184 5.601524 2.836410 0.000000 6 N 5.941229 5.196113 6.232348 3.089947 1.352118 7 N 7.652978 5.366705 5.653510 4.473268 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360995 9 N 9.344258 12.670438 13.201557 9.032721 10.132670 10 C 7.223333 5.871452 6.210234 4.053981 2.082861 11 C 6.630888 4.059547 5.231611 3.786487 1.345149 12 C 4.113019 3.000330 5.821064 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847410 15 C 3.701019 3.808549 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320116 9.538664 5.000040 5.935844 18 C 2.540900 6.332727 8.802876 4.100832 5.337434 19 C 8.190255 11.558782 12.301859 8.003248 9.138906 20 C 3.985957 7.618191 9.510003 4.777723 6.036214 21 C 4.702077 8.696934 10.858524 6.093775 7.020745 22 C 6.074454 9.922227 11.660864 6.979746 7.924396 23 C 6.760552 10.195351 11.253559 6.785588 7.969828 24 C 6.291626 9.296968 9.958374 5.633309 7.115879 25 C 4.977299 7.979798 9.015313 4.498337 6.099978 26 C 5.268109 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648916 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678481 29 C 7.827864 3.614576 2.348014 4.942613 5.155188 30 C 6.912360 2.344316 3.604249 4.792626 4.721435 31 C 5.598886 1.358205 4.058528 3.679693 3.692293 32 H 8.002579 6.945596 6.871621 4.782274 3.124723 33 H 6.827757 3.467167 4.998612 4.269092 2.134750 34 H 4.145756 4.777144 5.742488 0.975546 3.193693 35 H 2.841844 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231724 10.616986 6.063105 6.863541 37 H 4.426094 8.698957 11.377740 6.591594 7.270145 38 H 6.772663 10.780001 12.705979 7.999380 8.770020 39 H 7.115432 9.742440 9.805961 5.820248 7.443084 40 H 4.917229 7.367436 8.011209 3.651148 5.606915 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859712 4.504208 2.586969 5.985059 6.122849 43 H 7.344880 2.553704 4.504946 5.759096 5.450233 44 H 4.190014 2.293868 6.125119 3.357583 2.075242 45 H 3.523560 3.817225 6.768095 2.732916 2.039728 46 H 4.200595 4.644567 5.473274 2.609305 5.166146 47 H 3.440325 4.394063 6.573443 3.932696 5.958969 48 H 4.593701 3.479812 4.883602 3.355284 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405329 0.000000 9 N 9.127640 11.195699 7.630029 0.000000 10 C 1.317289 1.358439 5.702908 9.877571 0.000000 11 C 2.201566 1.317425 5.651720 11.291434 2.085883 12 C 2.434166 3.601575 3.366747 10.030105 3.471991 13 C 3.305458 4.411156 2.973661 10.014694 4.294755 14 C 4.606737 5.896920 2.478149 10.049322 5.724893 15 C 5.736714 6.928919 3.180153 10.371375 6.778245 16 C 4.701735 6.426040 1.299698 8.886656 5.971581 17 C 6.024711 8.043390 2.302629 7.750567 7.337481 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198846 10.327650 6.489940 1.156987 9.035079 20 C 5.596437 7.832385 2.467079 5.385032 6.807966 21 C 6.496065 8.747400 3.729603 4.825977 7.662623 22 C 7.214293 9.458664 4.874463 3.504821 8.268930 23 C 7.142349 9.340837 5.087480 2.591568 8.101178 24 C 6.330211 8.485333 4.253426 3.507516 7.291680 25 C 5.505222 7.692128 2.874891 4.829069 6.604184 26 C 4.049406 4.385667 4.434309 11.357792 4.680795 27 C 4.428626 4.484346 5.199637 11.543097 4.807039 28 C 5.516953 5.070735 6.545650 12.860906 5.664446 29 C 6.207323 5.543461 7.212756 13.939284 6.343547 30 C 5.943766 5.459934 6.686795 13.796037 6.248120 31 C 4.931892 4.901224 5.360138 12.569319 5.465815 32 H 2.097562 2.150169 6.317986 9.564759 1.080792 33 H 3.230396 2.144058 6.154378 12.243361 3.145152 34 H 3.198011 4.967343 1.952884 8.165279 4.324420 35 H 5.089133 6.144592 3.317533 10.940725 6.149937 36 H 6.896260 8.937452 3.344529 7.700268 8.193651 37 H 6.861413 9.070762 4.065383 5.629680 8.054664 38 H 8.040409 10.265457 5.831515 3.484193 9.062627 39 H 6.593145 8.630263 4.893833 3.489312 7.432017 40 H 5.103767 7.182428 2.528720 5.642978 6.180161 41 H 4.215585 4.531986 4.952705 10.747934 4.598495 42 H 7.154845 6.270293 8.285655 14.942882 7.170456 43 H 6.736185 6.136522 7.440091 14.699240 7.017246 44 H 3.260698 3.963287 4.084136 10.962308 4.120352 45 H 2.510911 4.179301 2.755033 9.206321 3.738937 46 H 5.626184 6.940568 3.005884 9.654576 6.647227 47 H 6.630827 7.919946 3.470572 10.541493 7.735753 48 H 6.094849 6.952462 4.187738 11.337931 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546285 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527142 1.506716 2.481796 17 C 7.231238 4.806191 4.827127 3.916586 4.667189 18 C 6.671947 4.391128 4.280201 3.673764 4.351440 19 C 10.336908 8.958743 8.936021 8.923497 9.275016 20 C 7.371760 5.364806 5.292376 4.938436 5.488192 21 C 8.350944 6.398457 6.529374 6.144777 6.774788 22 C 9.221274 7.474592 7.595036 7.342052 7.890837 23 C 9.219820 7.666268 7.631696 7.541353 7.940106 24 C 8.340949 6.828355 6.606673 6.600964 6.881501 25 C 7.374119 5.635009 5.353994 5.240919 5.571457 26 C 3.312533 2.514834 1.525451 2.537102 2.999976 27 C 3.715943 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073128 4.347236 5.118541 5.097989 30 C 4.384546 4.384827 3.844026 4.417014 4.640884 31 C 3.694733 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583175 4.880840 5.917541 34 H 4.342243 2.648814 1.931197 2.502541 3.100601 35 H 4.928397 2.743330 2.164446 1.092082 2.154363 36 H 8.155228 5.767161 5.886473 4.952468 5.664043 37 H 8.594259 6.547953 6.815893 6.306823 7.048569 38 H 10.055307 8.333186 8.554529 8.271954 8.869204 39 H 8.588012 7.285985 6.949556 7.077627 7.224023 40 H 6.829233 5.151153 4.640651 4.617633 4.799031 41 H 3.990297 3.823664 2.730554 3.865592 3.818442 42 H 5.532898 6.119875 5.430001 6.168892 6.061747 43 H 5.036888 5.061328 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089483 2.177269 2.732129 4.177778 46 H 6.056033 4.216841 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556402 7.393288 28 C 6.129544 8.535115 7.920948 11.893993 8.770884 29 C 6.575779 8.987954 8.559432 12.933108 9.559752 30 C 5.868211 8.213344 7.964284 12.739841 9.098863 31 C 4.528700 6.855396 6.612106 11.493214 7.768671 32 H 6.751824 7.928897 7.026126 8.816101 7.098806 33 H 5.744776 7.656033 7.228765 11.259737 8.076930 34 H 2.467275 4.218273 3.204009 7.109717 3.804243 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821448 2.743447 2.723896 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779627 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804180 6.939062 42 H 7.639336 10.053449 9.635281 13.952135 10.629983 43 H 6.507179 8.765585 8.657461 13.625009 9.866911 44 H 3.397379 5.168240 5.019736 9.875365 6.133305 45 H 2.561050 3.946392 3.543882 8.121165 4.481846 46 H 2.769888 4.798001 4.201684 8.595256 5.103355 47 H 2.685930 4.466482 4.389507 9.436536 5.581856 48 H 3.436698 5.699859 5.407988 10.257091 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082098 9.041514 7.941084 6.731909 27 C 8.716777 9.626866 9.388703 8.175437 7.089936 28 C 10.096945 11.008851 10.748985 9.515156 8.452066 29 C 10.847954 11.858889 11.725692 10.547463 9.403866 30 C 10.320650 11.430091 11.458567 10.375095 9.144401 31 C 8.965934 10.097697 10.184761 9.151941 7.891088 32 H 7.860107 8.297154 8.026011 7.273414 6.779089 33 H 9.084971 10.039366 10.093009 9.195310 8.148785 34 H 5.125498 6.013244 5.855766 4.742166 3.559105 35 H 6.797687 8.066535 8.396160 7.543700 6.170767 36 H 2.929156 4.245968 5.260102 5.269078 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281449 9.077273 8.707456 7.441534 6.456933 42 H 11.924988 12.925354 12.764091 11.565603 10.443204 43 H 11.041025 12.202606 12.315042 11.278543 10.015387 44 H 7.088287 8.241840 8.554307 7.783720 6.553566 45 H 5.413173 6.510392 6.809725 6.096564 4.911513 46 H 6.457075 7.444773 7.323649 6.168432 4.938054 47 H 6.777596 7.933571 8.086897 7.122850 5.810644 48 H 7.837587 8.941636 8.944124 7.835851 6.553246 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481401 7.248877 7.254949 33 H 3.143347 3.631256 4.037483 4.053789 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089582 36 H 7.308626 8.323802 9.604948 10.027235 9.208445 37 H 8.336660 9.153044 10.518454 11.155141 10.503817 38 H 10.057356 10.647592 12.031169 12.851055 12.375856 39 H 8.167603 8.218660 9.506718 10.632000 10.600627 40 H 5.917607 6.159578 7.500033 8.501801 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957172 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319372 3.650644 4.732863 5.439518 5.223031 47 H 4.010416 4.727007 5.639301 5.963912 5.412876 48 H 2.673591 3.195734 3.931866 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953903 4.925415 0.000000 35 H 2.823179 7.125534 4.807303 3.501508 0.000000 36 H 7.853486 8.734439 8.586585 5.257770 5.208229 37 H 9.127841 8.318730 9.264391 5.652907 6.806466 38 H 11.028358 9.047177 10.877895 7.035117 8.933799 39 H 9.452467 7.325430 9.465615 5.024991 8.083102 40 H 7.139359 6.424877 7.563133 2.775623 5.630857 41 H 3.363095 5.297698 4.176871 3.177366 4.518860 42 H 3.383894 8.033406 4.818169 6.932242 6.048319 43 H 2.131928 8.044213 4.130804 6.555810 4.557423 44 H 2.788378 5.156168 2.700324 3.637926 2.575056 45 H 4.093896 4.587230 3.794583 2.552579 3.023264 46 H 4.244820 7.389571 6.232603 2.674056 3.059627 47 H 4.434445 8.579524 6.846441 3.908772 2.518378 48 H 3.076384 7.890699 5.746282 3.772774 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829094 10.120231 7.382063 5.480877 42 H 11.088650 12.237523 13.922618 11.609472 9.521027 43 H 9.711306 11.140008 13.116330 11.557260 9.248396 44 H 6.063997 7.097099 9.046809 8.298552 6.114154 45 H 4.854878 5.511914 7.326698 6.668278 4.602343 46 H 5.806272 6.889204 8.469991 6.394364 4.056857 47 H 5.354083 6.961454 8.863534 7.541179 5.151331 48 H 6.693226 8.111949 9.929907 8.103383 5.716817 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499715 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491635 6.394378 6.056850 4.763874 4.403371 47 H 4.895421 6.878317 5.991854 4.922463 4.823800 48 H 3.557343 5.139907 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936260530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000014 -0.000000461 -0.000000446 2 9 0.000000067 0.000000094 0.000000009 3 9 0.000000569 0.000000866 0.000000386 4 8 0.000000098 0.000000209 0.000000073 5 7 -0.000000254 -0.000000068 0.000000457 6 7 -0.000000338 0.000000166 0.000000432 7 7 -0.000000226 0.000000310 0.000000892 8 7 0.000000015 -0.000000204 -0.000000366 9 7 -0.000000384 -0.000000489 -0.000000056 10 6 -0.000000299 0.000000290 0.000000655 11 6 -0.000000104 0.000000303 0.000000614 12 6 -0.000000093 0.000000019 0.000000197 13 6 0.000000143 0.000000103 0.000000033 14 6 0.000000115 -0.000000089 -0.000000227 15 6 0.000000422 0.000000097 -0.000000368 16 6 0.000000014 -0.000000199 -0.000000296 17 6 -0.000000337 -0.000000486 -0.000000393 18 6 -0.000000203 -0.000000350 -0.000000422 19 6 -0.000000589 -0.000000297 -0.000000330 20 6 -0.000000195 -0.000000415 -0.000000183 21 6 -0.000000346 -0.000000566 -0.000000180 22 6 -0.000000231 -0.000000656 -0.000000336 23 6 -0.000000258 -0.000000478 -0.000000084 24 6 -0.000000136 -0.000000316 0.000000101 25 6 -0.000000028 -0.000000292 -0.000000241 26 6 0.000000211 0.000000299 0.000000126 27 6 0.000000371 0.000000512 0.000000168 28 6 0.000000508 0.000000662 0.000000206 29 6 0.000000469 0.000000631 0.000000276 30 6 0.000000368 0.000000432 0.000000107 31 6 0.000000274 0.000000282 0.000000035 32 1 -0.000000424 0.000000262 0.000000837 33 1 -0.000000188 0.000000289 0.000000497 34 1 0.000000055 0.000000071 0.000000033 35 1 0.000000132 -0.000000082 -0.000000274 36 1 -0.000000277 -0.000000698 -0.000000561 37 1 -0.000000456 -0.000000692 -0.000000401 38 1 -0.000000548 -0.000000719 -0.000000337 39 1 -0.000000113 -0.000000120 -0.000000081 40 1 0.000000003 -0.000000093 -0.000000206 41 1 0.000000379 0.000000516 0.000000232 42 1 0.000000580 0.000000767 0.000000295 43 1 0.000000353 0.000000410 0.000000111 44 1 -0.000000165 -0.000000024 0.000000126 45 1 -0.000000235 -0.000000133 0.000000129 46 1 0.000000405 0.000000143 -0.000000344 47 1 0.000000408 -0.000000022 -0.000000558 48 1 0.000000483 0.000000216 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 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 0.000000060 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= -6.37D-12 DEPred=-3.23D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00288 0.00341 0.00441 0.00788 Eigenvalues --- 0.01004 0.01037 0.01361 0.01541 0.01654 Eigenvalues --- 0.01824 0.01924 0.02017 0.02122 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02222 0.02226 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02271 Eigenvalues --- 0.02289 0.02294 0.02307 0.02326 0.02337 Eigenvalues --- 0.02514 0.02546 0.02591 0.03307 0.04327 Eigenvalues --- 0.04729 0.04986 0.05119 0.05465 0.05554 Eigenvalues --- 0.05644 0.05977 0.06595 0.06839 0.06958 Eigenvalues --- 0.07244 0.08311 0.09037 0.09530 0.12685 Eigenvalues --- 0.15403 0.15558 0.15844 0.15968 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16044 0.16635 0.17300 0.17577 Eigenvalues --- 0.19202 0.19302 0.21097 0.22030 0.22225 Eigenvalues --- 0.22704 0.23061 0.23231 0.23561 0.23796 Eigenvalues --- 0.24070 0.24652 0.24904 0.24988 0.25057 Eigenvalues --- 0.25126 0.25388 0.25825 0.25909 0.26671 Eigenvalues --- 0.27820 0.29215 0.29559 0.30463 0.31170 Eigenvalues --- 0.32881 0.33976 0.34274 0.34608 0.34671 Eigenvalues --- 0.34728 0.34949 0.35043 0.35283 0.35468 Eigenvalues --- 0.35533 0.35567 0.35590 0.35606 0.35649 Eigenvalues --- 0.35835 0.35983 0.36100 0.36307 0.37721 Eigenvalues --- 0.39604 0.39832 0.40490 0.42466 0.42816 Eigenvalues --- 0.43444 0.44220 0.45996 0.46103 0.46645 Eigenvalues --- 0.47239 0.47273 0.47469 0.47930 0.48309 Eigenvalues --- 0.48468 0.48999 0.50311 0.52102 0.52295 Eigenvalues --- 0.53119 0.53968 0.55569 0.59703 0.61554 Eigenvalues --- 0.66171 0.74882 1.29955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.73601815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09743969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.620896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973882 7.928288 6.666805 2 9 0 -2.010751 10.807654 2.820746 3 9 0 2.349041 9.406383 -0.071937 4 8 0 1.087323 8.425788 4.448307 5 7 0 1.127506 11.186796 5.096721 6 7 0 2.119139 10.907713 5.972506 7 7 0 2.735288 12.582048 4.589419 8 7 0 -0.487341 7.382539 6.488936 9 7 0 3.761446 4.252657 11.999743 10 6 0 3.055843 11.767559 5.628268 11 6 0 1.517439 12.184124 4.282647 12 6 0 -0.104819 10.428554 5.106722 13 6 0 -0.056360 9.192573 4.169300 14 6 0 -1.346821 8.332243 4.367481 15 6 0 -1.354389 7.107825 3.441631 16 6 0 -1.471162 7.876922 5.798359 17 6 0 -2.190547 7.235673 8.031537 18 6 0 -0.870970 7.018655 7.765213 19 6 0 2.981955 4.723746 11.286238 20 6 0 0.123618 6.437367 8.684354 21 6 0 -0.112434 6.380413 10.061763 22 6 0 0.818421 5.817872 10.916932 23 6 0 2.013404 5.306379 10.402794 24 6 0 2.264267 5.366576 9.029842 25 6 0 1.324638 5.928296 8.182137 26 6 0 0.058728 9.653789 2.719805 27 6 0 1.168875 9.310362 1.952782 28 6 0 1.266875 9.753468 0.645394 29 6 0 0.295535 10.538313 0.050609 30 6 0 -0.817125 10.888791 0.804687 31 6 0 -0.912047 10.444196 2.109783 32 1 0 4.002360 11.814623 6.147883 33 1 0 0.888590 12.583496 3.500066 34 1 0 0.945329 8.005940 5.317361 35 1 0 -2.208095 8.961241 4.132510 36 1 0 -2.740487 7.011591 8.932623 37 1 0 -1.024772 6.794744 10.475529 38 1 0 0.629685 5.779552 11.983405 39 1 0 3.192092 4.971257 8.633032 40 1 0 1.514354 5.970678 7.116896 41 1 0 1.950875 8.701040 2.384551 42 1 0 0.412454 10.864226 -0.975669 43 1 0 -1.611967 11.500776 0.395471 44 1 0 -0.927160 11.085593 4.823347 45 1 0 -0.254351 10.104963 6.136238 46 1 0 -0.464674 6.500667 3.615429 47 1 0 -2.238510 6.494255 3.627265 48 1 0 -1.365776 7.414805 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900055 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654312 4.233238 4.794382 0.000000 5 N 5.468494 3.895185 5.601521 2.836410 0.000000 6 N 5.941202 5.196113 6.232346 3.089948 1.352118 7 N 7.652949 5.366709 5.653518 4.473276 2.188389 8 N 2.551934 5.244789 7.428731 2.780666 4.361005 9 N 9.344256 12.670446 13.201561 9.032726 10.132701 10 C 7.223305 5.871454 6.210237 4.053987 2.082861 11 C 6.630861 4.059550 5.231615 3.786493 1.345149 12 C 4.112993 3.000330 5.821062 2.421938 1.446947 13 C 4.043251 2.871712 4.880549 1.404925 2.497714 14 C 2.845593 2.993468 5.875509 2.437282 3.847410 15 C 3.701036 3.808549 5.598564 2.951674 5.053428 16 C 1.736376 4.212663 7.168931 2.944443 4.266221 17 C 1.719250 6.320104 9.538665 5.000035 5.935823 18 C 2.540899 6.332722 8.802876 4.100830 5.337430 19 C 8.190253 11.558789 12.301862 8.003253 9.138935 20 C 3.985956 7.618191 9.510004 4.777723 6.036222 21 C 4.702078 8.696919 10.858509 6.093756 7.020713 22 C 6.074455 9.922216 11.660851 6.979732 7.924377 23 C 6.760550 10.195357 11.253562 6.785592 7.969852 24 C 6.291622 9.296988 9.958394 5.633333 7.115942 25 C 4.977296 7.979817 9.015333 4.498364 6.100040 26 C 5.268101 2.371569 3.619470 2.356631 3.023595 27 C 6.426086 3.620120 2.345527 2.648918 3.661566 28 C 7.587667 4.072628 1.343917 4.032011 4.678479 29 C 7.827859 3.614576 2.348014 4.942614 5.155187 30 C 6.912351 2.344317 3.604249 4.792626 4.721435 31 C 5.598875 1.358205 4.058528 3.679693 3.692293 32 H 8.002552 6.945598 6.871626 4.782280 3.124723 33 H 6.827729 3.467170 4.998617 4.269097 2.134750 34 H 4.145749 4.777143 5.742489 0.975546 3.193699 35 H 2.841843 2.273524 6.216351 3.353538 4.124201 36 H 2.455349 7.231711 10.616987 6.063099 6.863516 37 H 4.426096 8.698925 11.377711 6.591560 7.270076 38 H 6.772665 10.779982 12.705957 7.999356 8.769979 39 H 7.115427 9.742473 9.805996 5.820289 7.443180 40 H 4.917222 7.367469 8.011248 3.651204 5.607017 41 H 6.571763 4.508056 2.586576 2.254013 3.769985 42 H 8.859707 4.504208 2.586969 5.985060 6.122848 43 H 7.344870 2.553704 4.504946 5.759097 5.450234 44 H 4.189986 2.293868 6.125116 3.357583 2.075242 45 H 3.523530 3.817224 6.768094 2.732916 2.039728 46 H 4.200610 4.644569 5.473285 2.609305 5.166147 47 H 3.440353 4.394060 6.573447 3.932696 5.958969 48 H 4.593717 3.479814 4.883603 3.355278 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414441 6.405341 0.000000 9 N 9.127679 11.195743 7.630029 0.000000 10 C 1.317288 1.358439 5.702920 9.877616 0.000000 11 C 2.201565 1.317425 5.651732 11.291470 2.085883 12 C 2.434166 3.601575 3.366756 10.030126 3.471992 13 C 3.305459 4.411161 2.973664 10.014702 4.294758 14 C 4.606738 5.896924 2.478148 10.049320 5.724896 15 C 5.736713 6.928925 3.180143 10.371356 6.778248 16 C 4.701732 6.426039 1.299698 8.886655 5.971580 17 C 6.024689 8.043367 2.302629 7.750565 7.337459 18 C 5.222961 7.351334 1.381473 6.858663 6.522153 19 C 8.198881 10.327689 6.489939 1.156987 9.035120 20 C 5.596447 7.832395 2.467079 5.385031 6.807977 21 C 6.496029 8.747363 3.729599 4.825977 7.662584 22 C 7.214271 9.458641 4.874459 3.504820 8.268906 23 C 7.142379 9.340868 5.087480 2.591568 8.101211 24 C 6.330290 8.485415 4.253429 3.507516 7.291768 25 C 5.505298 7.692203 2.874895 4.829069 6.604265 26 C 4.049406 4.385674 4.434311 11.357798 4.680799 27 C 4.428625 4.484355 5.199639 11.543103 4.807043 28 C 5.516952 5.070743 6.545652 12.860911 5.664450 29 C 6.207323 5.543469 7.212756 13.939290 6.343550 30 C 5.943766 5.459940 6.686796 13.796044 6.248123 31 C 4.931892 4.901230 5.360139 12.569327 5.465818 32 H 2.097562 2.150169 6.317998 9.564812 1.080791 33 H 3.230396 2.144058 6.154387 12.243393 3.145152 34 H 3.198020 4.967355 1.952884 8.165284 4.324432 35 H 5.089135 6.144595 3.317535 10.940728 6.149939 36 H 6.896232 8.937423 3.344530 7.700263 8.193621 37 H 6.861334 9.070680 4.065374 5.629681 8.054579 38 H 8.040361 10.265405 5.831510 3.484193 9.062573 39 H 6.593264 8.630389 4.893838 3.489311 7.432152 40 H 5.103891 7.182551 2.528728 5.642978 6.180293 41 H 4.215583 4.531994 4.952708 10.747939 4.598499 42 H 7.154844 6.270300 8.285656 14.942888 7.170460 43 H 6.736185 6.136528 7.440092 14.699248 7.017249 44 H 3.260697 3.963285 4.084145 10.962331 4.120351 45 H 2.510910 4.179299 2.755045 9.206345 3.738936 46 H 5.626185 6.940577 3.005869 9.654550 6.647233 47 H 6.630827 7.919951 3.470562 10.541471 7.735756 48 H 6.094846 6.952466 4.187728 11.337910 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892666 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975918 2.527140 1.506715 2.481796 17 C 7.231218 4.806173 4.827120 3.916586 4.667199 18 C 6.671944 4.391125 4.280199 3.673763 4.351437 19 C 10.336940 8.958763 8.936028 8.923495 9.274998 20 C 7.371769 5.364812 5.292378 4.938435 5.488184 21 C 8.350912 6.398432 6.529358 6.144770 6.774786 22 C 9.221254 7.474577 7.595025 7.342047 7.890831 23 C 9.219846 7.666285 7.631702 7.541351 7.940090 24 C 8.341017 6.828401 6.606697 6.600966 6.881477 25 C 7.374184 5.635056 5.354020 5.240922 5.571434 26 C 3.312538 2.514833 1.525451 2.537102 2.999977 27 C 3.715949 3.580501 2.535355 3.621631 3.665338 28 C 4.381835 4.716008 3.805715 4.764999 4.657187 29 C 4.702328 5.073126 4.347236 5.118541 5.097992 30 C 4.384550 4.384826 3.844026 4.417014 4.640886 31 C 3.694738 3.103789 2.557414 3.121950 3.619511 32 H 3.128973 4.458040 5.221413 6.626504 7.627091 33 H 1.080455 2.865655 3.583178 4.880843 5.917545 34 H 4.342253 2.648818 1.931198 2.502538 3.100593 35 H 4.928399 2.743332 2.164447 1.092082 2.154363 36 H 8.155201 5.767140 5.886465 4.952469 5.664055 37 H 8.594186 6.547899 6.815859 6.306812 7.048574 38 H 10.055263 8.333155 8.554508 8.271947 8.869203 39 H 8.588117 7.286053 6.949594 7.077633 7.223992 40 H 6.829340 5.151231 4.640698 4.617640 4.798996 41 H 3.990302 3.823663 2.730554 3.865594 3.818445 42 H 5.532902 6.119874 5.430001 6.168892 6.061751 43 H 5.036892 5.061328 4.689296 5.087904 5.351958 44 H 2.734080 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056041 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246037 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028505 2.501374 3.717409 1.398649 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434582 2.793468 24 C 5.540555 4.933103 3.762760 2.453493 2.418333 25 C 4.158851 3.753458 2.486645 3.719285 1.397793 26 C 3.869796 6.254680 5.767531 10.307005 6.776830 27 C 4.879858 7.248539 6.572461 10.556407 7.393289 28 C 6.129545 8.535114 7.920947 11.893997 8.770885 29 C 6.575778 8.987950 8.559430 12.933113 9.559752 30 C 5.868209 8.213338 7.964281 12.739847 9.098863 31 C 4.528697 6.855388 6.612103 11.493221 7.768671 32 H 6.751823 7.928874 7.026124 8.816148 7.098817 33 H 5.744773 7.656012 7.228761 11.259766 8.076937 34 H 2.467272 4.218267 3.204006 7.109722 3.804243 35 H 2.119875 4.263837 4.331059 9.801470 5.703166 36 H 3.490500 1.079167 2.204085 6.596975 2.931631 37 H 4.821441 2.743455 2.723895 4.582592 2.157505 38 H 6.860562 5.068654 4.645480 2.670944 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401124 40 H 3.779631 4.020332 2.684835 4.592614 2.146828 41 H 4.903427 7.154518 6.304344 9.804184 6.939063 42 H 7.639336 10.053446 9.635280 13.952140 10.629983 43 H 6.507176 8.765578 8.657458 13.625016 9.866911 44 H 3.397376 5.168222 5.019734 9.875386 6.133312 45 H 2.561047 3.946370 3.543879 8.121187 4.481854 46 H 2.769888 4.798008 4.201677 8.595232 5.103341 47 H 2.685934 4.466499 4.389508 9.436516 5.581848 48 H 3.436698 5.699868 5.407985 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040438 9.082086 9.041518 7.941106 6.731932 27 C 8.716761 9.626853 9.388707 8.175458 7.089958 28 C 10.096930 11.008838 10.748988 9.515176 8.452087 29 C 10.847939 11.858877 11.725696 10.547483 9.403886 30 C 10.320635 11.430080 11.458572 10.375115 9.144421 31 C 8.965918 10.097686 10.184765 9.151962 7.891109 32 H 7.860065 8.297127 8.026048 7.273511 6.779177 33 H 9.084941 10.039348 10.093032 9.195371 8.148842 34 H 5.125480 6.013231 5.855770 4.742189 3.559133 35 H 6.797684 8.066533 8.396162 7.543706 6.170773 36 H 2.929164 4.245972 5.260098 5.269069 4.273406 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389317 2.141652 1.082833 41 H 8.281433 9.077260 8.707459 7.441556 6.456957 42 H 11.924973 12.925342 12.764095 11.565622 10.443223 43 H 11.041011 12.202595 12.315047 11.278562 10.015406 44 H 7.088265 8.241828 8.554324 7.783763 6.553609 45 H 5.413147 6.510379 6.809745 6.096613 4.911564 46 H 6.457070 7.444763 7.323627 6.168399 4.938023 47 H 6.777605 7.933573 8.086879 7.122816 5.810611 48 H 7.837583 8.941629 8.944107 7.835827 6.553224 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647906 6.481406 7.248881 7.254953 33 H 3.143352 3.631261 4.037488 4.053794 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034479 4.986283 5.041551 4.089578 36 H 7.308620 8.323800 9.604947 10.027232 9.208438 37 H 8.336628 9.153013 10.518424 11.155110 10.503786 38 H 10.057335 10.647570 12.031147 12.851034 12.375835 39 H 8.167639 8.218697 9.506753 10.632033 10.600660 40 H 5.917648 6.159620 7.500072 8.501836 8.334723 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903431 4.957169 4.024980 45 H 3.460288 4.489796 5.708506 6.125769 5.418167 46 H 3.319378 3.650653 4.732873 5.439526 5.223038 47 H 4.010416 4.727010 5.639304 5.963913 5.412875 48 H 2.673590 3.195733 3.931867 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953915 4.925424 0.000000 35 H 2.823175 7.125537 4.807304 3.501507 0.000000 36 H 7.853478 8.734408 8.586559 5.257764 5.208230 37 H 9.127810 8.318639 9.264323 5.652874 6.806457 38 H 11.028338 9.047117 10.877854 7.035096 8.933795 39 H 9.452501 7.325582 9.465709 5.025029 8.083111 40 H 7.139395 6.425018 7.563227 2.775681 5.630866 41 H 3.363095 5.297704 4.176876 3.177367 4.518860 42 H 3.383894 8.033410 4.818173 6.932242 6.048315 43 H 2.131928 8.044217 4.130808 6.555810 4.557419 44 H 2.788377 5.156167 2.700321 3.637929 2.575058 45 H 4.093895 4.587229 3.794581 2.552584 3.023267 46 H 4.244825 7.389577 6.232611 2.674047 3.059627 47 H 4.434443 8.579528 6.846443 3.908765 2.518376 48 H 3.076385 7.890700 5.746286 3.772764 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317598 0.000000 38 H 4.709909 2.457953 0.000000 39 H 6.280780 4.949933 4.294679 0.000000 40 H 4.741733 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829064 10.120209 7.382101 5.480923 42 H 11.088646 12.237493 13.922596 11.609505 9.521061 43 H 9.711298 11.139978 13.116311 11.557292 9.248428 44 H 6.063976 7.097047 9.046782 8.298617 6.114222 45 H 4.854852 5.511855 7.326667 6.668349 4.602425 46 H 5.806283 6.889206 8.469985 6.394323 4.056810 47 H 5.354105 6.961478 8.863544 7.541132 5.151276 48 H 6.693238 8.111951 9.929902 8.103353 5.716787 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771438 0.000000 46 H 3.491644 6.394387 6.056856 4.763876 4.403370 47 H 4.895425 6.878318 5.991852 4.922463 4.823800 48 H 3.557341 5.139909 4.555425 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933100608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000011 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2269 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2810 2691. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000324 -0.000000389 -0.000000446 2 9 0.000000128 0.000000126 -0.000000103 3 9 0.000000720 0.000000790 0.000000267 4 8 0.000000359 0.000000154 0.000000055 5 7 -0.000000188 0.000000430 0.000000497 6 7 -0.000000211 0.000000027 0.000000534 7 7 -0.000000077 0.000000349 0.000000694 8 7 -0.000000155 -0.000000099 -0.000000277 9 7 -0.000000416 -0.000000451 -0.000000084 10 6 -0.000000387 0.000000258 0.000000782 11 6 -0.000000501 -0.000000061 0.000000539 12 6 -0.000000021 0.000000064 0.000000080 13 6 -0.000000188 0.000000072 0.000000111 14 6 0.000000174 0.000000125 -0.000000270 15 6 0.000000196 0.000000051 -0.000000377 16 6 0.000000222 -0.000000353 -0.000000216 17 6 -0.000000124 -0.000000576 -0.000000597 18 6 -0.000000072 -0.000000423 -0.000000196 19 6 -0.000000301 -0.000000472 -0.000000076 20 6 -0.000000253 -0.000000358 -0.000000375 21 6 -0.000000428 -0.000000628 -0.000000279 22 6 -0.000000668 -0.000000512 -0.000000205 23 6 -0.000000198 -0.000000494 -0.000000154 24 6 -0.000000159 -0.000000194 -0.000000334 25 6 0.000000002 -0.000000196 -0.000000233 26 6 0.000000329 0.000000276 0.000000071 27 6 0.000000386 0.000000442 0.000000249 28 6 0.000000338 0.000000717 0.000000403 29 6 0.000000506 0.000000624 0.000000149 30 6 0.000000339 0.000000461 0.000000207 31 6 0.000000198 0.000000321 0.000000030 32 1 -0.000000365 0.000000255 0.000000845 33 1 -0.000000079 0.000000362 0.000000589 34 1 0.000000093 0.000000078 -0.000000020 35 1 0.000000114 -0.000000109 -0.000000190 36 1 -0.000000313 -0.000000682 -0.000000585 37 1 -0.000000433 -0.000000795 -0.000000327 38 1 -0.000000598 -0.000000765 -0.000000232 39 1 0.000000007 -0.000000089 -0.000000099 40 1 0.000000089 -0.000000090 -0.000000080 41 1 0.000000351 0.000000514 0.000000227 42 1 0.000000573 0.000000776 0.000000293 43 1 0.000000334 0.000000435 0.000000128 44 1 -0.000000174 -0.000000102 0.000000216 45 1 -0.000000268 -0.000000150 0.000000071 46 1 0.000000477 0.000000131 -0.000000322 47 1 0.000000481 -0.000000005 -0.000000579 48 1 0.000000483 0.000000157 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 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 0.000000295 RMS 0.000000077 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= 1.91D-11 DEPred=-2.62D-11 R=-7.29D-01 Trust test=-7.29D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00261 0.00329 0.00369 0.00788 Eigenvalues --- 0.00983 0.01034 0.01344 0.01576 0.01660 Eigenvalues --- 0.01825 0.01924 0.02014 0.02123 0.02131 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02227 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02287 0.02296 0.02308 0.02332 0.02340 Eigenvalues --- 0.02515 0.02550 0.02591 0.03313 0.04364 Eigenvalues --- 0.04725 0.05099 0.05122 0.05477 0.05575 Eigenvalues --- 0.05649 0.05973 0.06621 0.06886 0.06961 Eigenvalues --- 0.07272 0.08314 0.09062 0.09555 0.12707 Eigenvalues --- 0.15455 0.15616 0.15859 0.15979 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16031 0.16042 0.16620 0.17513 0.17575 Eigenvalues --- 0.19246 0.19370 0.21092 0.22035 0.22288 Eigenvalues --- 0.22905 0.23055 0.23308 0.23572 0.23822 Eigenvalues --- 0.24109 0.24651 0.24917 0.24990 0.25059 Eigenvalues --- 0.25125 0.25427 0.25847 0.26096 0.26818 Eigenvalues --- 0.27962 0.29300 0.29563 0.30493 0.31173 Eigenvalues --- 0.32897 0.34115 0.34328 0.34610 0.34719 Eigenvalues --- 0.34730 0.34961 0.35067 0.35312 0.35473 Eigenvalues --- 0.35534 0.35570 0.35592 0.35608 0.35656 Eigenvalues --- 0.35845 0.36001 0.36105 0.36353 0.37853 Eigenvalues --- 0.39655 0.39892 0.40542 0.42464 0.42820 Eigenvalues --- 0.43447 0.44345 0.46096 0.46310 0.46649 Eigenvalues --- 0.47273 0.47288 0.47490 0.47954 0.48314 Eigenvalues --- 0.48512 0.49122 0.50504 0.52140 0.52321 Eigenvalues --- 0.53136 0.53975 0.55618 0.59755 0.61480 Eigenvalues --- 0.66411 0.74836 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.39711928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41073 0.58927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.571866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928278 6.666804 2 9 0 -2.010748 10.807663 2.820749 3 9 0 2.349034 9.406372 -0.071940 4 8 0 1.087319 8.425784 4.448305 5 7 0 1.127514 11.186791 5.096720 6 7 0 2.119147 10.907703 5.972504 7 7 0 2.735304 12.582031 4.589412 8 7 0 -0.487343 7.382545 6.488938 9 7 0 3.761452 4.252675 11.999746 10 6 0 3.055856 11.767542 5.628262 11 6 0 1.517452 12.184114 4.282643 12 6 0 -0.104814 10.428555 5.106723 13 6 0 -0.056362 9.192573 4.169300 14 6 0 -1.346826 8.332248 4.367483 15 6 0 -1.354401 7.107831 3.441631 16 6 0 -1.471165 7.876924 5.798361 17 6 0 -2.190553 7.235663 8.031534 18 6 0 -0.870973 7.018653 7.765214 19 6 0 2.981960 4.723760 11.286241 20 6 0 0.123616 6.437369 8.684355 21 6 0 -0.112451 6.380382 10.061760 22 6 0 0.818406 5.817845 10.916930 23 6 0 2.013407 5.306389 10.402796 24 6 0 2.264285 5.366619 9.029849 25 6 0 1.324654 5.928334 8.182143 26 6 0 0.058726 9.653788 2.719805 27 6 0 1.168870 9.310357 1.952780 28 6 0 1.266871 9.753462 0.645393 29 6 0 0.295533 10.538311 0.050608 30 6 0 -0.817125 10.888794 0.804688 31 6 0 -0.912046 10.444200 2.109785 32 1 0 4.002375 11.814601 6.147875 33 1 0 0.888604 12.583490 3.500063 34 1 0 0.945326 8.005940 5.317361 35 1 0 -2.208098 8.961250 4.132517 36 1 0 -2.740494 7.011575 8.932618 37 1 0 -1.024803 6.794684 10.475524 38 1 0 0.629657 5.779500 11.983399 39 1 0 3.192124 4.971329 8.633042 40 1 0 1.514383 5.970741 7.116906 41 1 0 1.950868 8.701031 2.384549 42 1 0 0.412452 10.864224 -0.975669 43 1 0 -1.611965 11.500782 0.395473 44 1 0 -0.927153 11.085597 4.823349 45 1 0 -0.254347 10.104963 6.136239 46 1 0 -0.464686 6.500671 3.615425 47 1 0 -2.238523 6.494264 3.627268 48 1 0 -1.365792 7.414812 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233239 4.794381 0.000000 5 N 5.468506 3.895186 5.601522 2.836409 0.000000 6 N 5.941214 5.196114 6.232346 3.089947 1.352118 7 N 7.652963 5.366709 5.653513 4.473271 2.188389 8 N 2.551934 5.244789 7.428730 2.780665 4.361001 9 N 9.344257 12.670444 13.201557 9.032723 10.132688 10 C 7.223318 5.871455 6.210235 4.053983 2.082861 11 C 6.630874 4.059551 5.231612 3.786489 1.345149 12 C 4.113006 3.000331 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701028 3.808548 5.598563 2.951676 5.053428 16 C 1.736377 4.212666 7.168931 2.944443 4.266223 17 C 1.719250 6.320111 9.538665 5.000037 5.935833 18 C 2.540900 6.332726 8.802876 4.100831 5.337432 19 C 8.190254 11.558788 12.301858 8.003251 9.138923 20 C 3.985957 7.618192 9.510003 4.777723 6.036219 21 C 4.702078 8.696930 10.858517 6.093767 7.020734 22 C 6.074454 9.922225 11.660858 6.979740 7.924391 23 C 6.760551 10.195356 11.253559 6.785590 7.969842 24 C 6.291624 9.296978 9.958381 5.633320 7.115909 25 C 4.977298 7.979807 9.015320 4.498348 6.100006 26 C 5.268105 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661567 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827862 3.614576 2.348014 4.942613 5.155188 30 C 6.912356 2.344316 3.604249 4.792626 4.721436 31 C 5.598881 1.358205 4.058528 3.679693 3.692294 32 H 8.002564 6.945599 6.871622 4.782276 3.124723 33 H 6.827743 3.467171 4.998613 4.269094 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193696 35 H 2.841844 2.273526 6.216352 3.353538 4.124200 36 H 2.455348 7.231719 10.616987 6.063102 6.863528 37 H 4.426095 8.698947 11.377728 6.591580 7.270118 38 H 6.772664 10.779997 12.705969 7.999370 8.770006 39 H 7.115430 9.742455 9.805973 5.820266 7.443128 40 H 4.917226 7.367451 8.011224 3.651171 5.606960 41 H 6.571763 4.508056 2.586576 2.254011 3.769985 42 H 8.859710 4.504208 2.586969 5.985059 6.122849 43 H 7.344876 2.553704 4.504946 5.759096 5.450235 44 H 4.190001 2.293869 6.125117 3.357583 2.075242 45 H 3.523543 3.817225 6.768094 2.732916 2.039728 46 H 4.200603 4.644567 5.473279 2.609305 5.166146 47 H 3.440339 4.394061 6.573447 3.932696 5.958969 48 H 4.593709 3.479812 4.883604 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414435 6.405335 0.000000 9 N 9.127662 11.195723 7.630029 0.000000 10 C 1.317288 1.358439 5.702914 9.877596 0.000000 11 C 2.201565 1.317425 5.651726 11.291454 2.085883 12 C 2.434166 3.601575 3.366753 10.030118 3.471991 13 C 3.305458 4.411159 2.973663 10.014698 4.294757 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928922 3.180147 10.371364 6.778247 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024699 8.043378 2.302629 7.750566 7.337469 18 C 5.222962 7.351335 1.381473 6.858663 6.522154 19 C 8.198866 10.327671 6.489939 1.156987 9.035101 20 C 5.596442 7.832391 2.467079 5.385031 6.807971 21 C 6.496051 8.747386 3.729602 4.825977 7.662608 22 C 7.214287 9.458657 4.874462 3.504820 8.268923 23 C 7.142366 9.340853 5.087480 2.591568 8.101196 24 C 6.330248 8.485371 4.253427 3.507516 7.291721 25 C 5.505256 7.692161 2.874892 4.829069 6.604220 26 C 4.049406 4.385670 4.434310 11.357795 4.680798 27 C 4.428625 4.484350 5.199637 11.543099 4.807041 28 C 5.516952 5.070738 6.545651 12.860907 5.664448 29 C 6.207324 5.543466 7.212756 13.939286 6.343549 30 C 5.943767 5.459939 6.686796 13.796041 6.248123 31 C 4.931893 4.901228 5.360139 12.569324 5.465818 32 H 2.097562 2.150169 6.317991 9.564788 1.080791 33 H 3.230396 2.144058 6.154383 12.243379 3.145152 34 H 3.198015 4.967348 1.952884 8.165282 4.324425 35 H 5.089133 6.144594 3.317534 10.940727 6.149938 36 H 6.896245 8.937437 3.344529 7.700266 8.193635 37 H 6.861381 9.070729 4.065380 5.629680 8.054629 38 H 8.040392 10.265439 5.831513 3.484193 9.062607 39 H 6.593200 8.630320 4.893835 3.489311 7.432078 40 H 5.103821 7.182481 2.528723 5.642978 6.180219 41 H 4.215583 4.531988 4.952706 10.747935 4.598496 42 H 7.154845 6.270298 8.285656 14.942884 7.170459 43 H 6.736186 6.136527 7.440092 14.699245 7.017249 44 H 3.260697 3.963286 4.084142 10.962323 4.120352 45 H 2.510911 4.179300 2.755040 9.206337 3.738937 46 H 5.626184 6.940572 3.005876 9.654562 6.647230 47 H 6.630827 7.919949 3.470566 10.541480 7.735754 48 H 6.094848 6.952464 4.187733 11.337920 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231228 4.806182 4.827124 3.916586 4.667194 18 C 6.671946 4.391128 4.280200 3.673764 4.351439 19 C 10.336926 8.958755 8.936025 8.923496 9.275005 20 C 7.371765 5.364810 5.292378 4.938435 5.488187 21 C 8.350933 6.398449 6.529368 6.144774 6.774786 22 C 9.221269 7.474589 7.595033 7.342050 7.890833 23 C 9.219834 7.666279 7.631700 7.541352 7.940097 24 C 8.340981 6.828378 6.606684 6.600965 6.881489 25 C 7.374148 5.635031 5.354006 5.240920 5.571446 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580501 2.535355 3.621631 3.665337 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702326 5.073127 4.347236 5.118541 5.097991 30 C 4.384549 4.384827 3.844026 4.417014 4.640885 31 C 3.694737 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342247 2.648816 1.931197 2.502540 3.100598 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155215 5.767151 5.886469 4.952468 5.664049 37 H 8.594231 6.547933 6.815880 6.306819 7.048570 38 H 10.055292 8.333177 8.554521 8.271952 8.869202 39 H 8.588059 7.286017 6.949573 7.077629 7.224007 40 H 6.829279 5.151188 4.640670 4.617635 4.799014 41 H 3.990298 3.823663 2.730554 3.865594 3.818444 42 H 5.532900 6.119875 5.430001 6.168893 6.061749 43 H 5.036892 5.061329 4.689296 5.087904 5.351956 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732128 4.177778 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028503 2.501374 3.717409 1.398650 22 C 5.973416 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933106 3.762760 2.453493 2.418334 25 C 4.158849 3.753461 2.486645 3.719285 1.397793 26 C 3.869796 6.254683 5.767532 10.307003 6.776830 27 C 4.879857 7.248540 6.572461 10.556403 7.393288 28 C 6.129545 8.535115 7.920947 11.893994 8.770884 29 C 6.575779 8.987952 8.559431 12.933110 9.559752 30 C 5.868211 8.213341 7.964283 12.739844 9.098863 31 C 4.528699 6.855393 6.612105 11.493218 7.768672 32 H 6.751822 7.928884 7.026124 8.816126 7.098811 33 H 5.744775 7.656023 7.228764 11.259754 8.076935 34 H 2.467273 4.218270 3.204007 7.109719 3.804243 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743450 2.723896 4.582591 2.157505 38 H 6.860564 5.068652 4.645480 2.670945 3.401847 39 H 6.182569 5.870454 4.631784 2.672999 3.401125 40 H 3.779628 4.020338 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939061 42 H 7.639336 10.053448 9.635280 13.952137 10.629983 43 H 6.507178 8.765583 8.657461 13.625014 9.866912 44 H 3.397378 5.168232 5.019737 9.875379 6.133311 45 H 2.561048 3.946381 3.543882 8.121179 4.481852 46 H 2.769888 4.798005 4.201680 8.595243 5.103347 47 H 2.685932 4.466490 4.389506 9.436524 5.581851 48 H 3.436698 5.699863 5.407986 10.257081 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040448 9.082094 9.041516 7.941094 6.731919 27 C 8.716770 9.626860 9.388704 8.175445 7.089944 28 C 10.096939 11.008846 10.748986 9.515164 8.452074 29 C 10.847948 11.858884 11.725694 10.547471 9.403874 30 C 10.320645 11.430088 11.458570 10.375103 9.144409 31 C 8.965929 10.097694 10.184764 9.151951 7.891097 32 H 7.860091 8.297145 8.026031 7.273459 6.779128 33 H 9.084961 10.039362 10.093022 9.195339 8.148811 34 H 5.125491 6.013239 5.855768 4.742176 3.559117 35 H 6.797687 8.066535 8.396161 7.543703 6.170769 36 H 2.929159 4.245969 5.260100 5.269075 4.273412 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281442 9.077266 8.707457 7.441542 6.456942 42 H 11.924983 12.925349 12.764093 11.565611 10.443211 43 H 11.041021 12.202603 12.315045 11.278551 10.015395 44 H 7.088282 8.241839 8.554319 7.783742 6.553587 45 H 5.413165 6.510391 6.809738 6.096589 4.911538 46 H 6.457071 7.444766 7.323637 6.168415 4.938038 47 H 6.777598 7.933570 8.086886 7.122832 5.810628 48 H 7.837585 8.941632 8.944114 7.835838 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647903 6.481403 7.248880 7.254953 33 H 3.143350 3.631257 4.037485 4.053792 3.612001 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308623 8.323800 9.604948 10.027234 9.208442 37 H 8.336648 9.153031 10.518442 11.155129 10.503806 38 H 10.057348 10.647582 12.031160 12.851047 12.375849 39 H 8.167618 8.218675 9.506731 10.632013 10.600641 40 H 5.917624 6.159594 7.500048 8.501814 8.334702 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319375 3.650648 4.732868 5.439521 5.223034 47 H 4.010416 4.727009 5.639303 5.963913 5.412876 48 H 2.673591 3.195735 3.931868 4.243830 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953908 4.925419 0.000000 35 H 2.823178 7.125535 4.807305 3.501508 0.000000 36 H 7.853482 8.734422 8.586573 5.257767 5.208229 37 H 9.127830 8.318692 9.264365 5.652893 6.806463 38 H 11.028352 9.047155 10.877882 7.035108 8.933798 39 H 9.452482 7.325499 9.465657 5.025008 8.083105 40 H 7.139373 6.424938 7.563174 2.775648 5.630860 41 H 3.363095 5.297700 4.176872 3.177366 4.518861 42 H 3.383894 8.033409 4.818172 6.932242 6.048318 43 H 2.131928 8.044216 4.130808 6.555810 4.557421 44 H 2.788378 5.156168 2.700323 3.637928 2.575057 45 H 4.093896 4.587230 3.794582 2.552583 3.023264 46 H 4.244821 7.389573 6.232607 2.674052 3.059627 47 H 4.434444 8.579525 6.846443 3.908769 2.518377 48 H 3.076384 7.890700 5.746285 3.772770 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317584 0.000000 38 H 4.709904 2.457951 0.000000 39 H 6.280788 4.949933 4.294679 0.000000 40 H 4.741742 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829081 10.120221 7.382077 5.480895 42 H 11.088649 12.237512 13.922609 11.609484 9.521040 43 H 9.711303 11.139998 13.116324 11.557273 9.248408 44 H 6.063988 7.097081 9.046803 8.298583 6.114184 45 H 4.854865 5.511892 7.326690 6.668313 4.602381 46 H 5.806278 6.889204 8.469986 6.394343 4.056834 47 H 5.354094 6.961464 8.863536 7.541155 5.151305 48 H 6.693231 8.111950 9.929903 8.103368 5.716802 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955851 4.499714 0.000000 45 H 4.572655 7.183337 6.061998 1.771437 0.000000 46 H 3.491640 6.394382 6.056852 4.763875 4.403370 47 H 4.895424 6.878318 5.991853 4.922463 4.823799 48 H 3.557344 5.139908 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934196776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000010 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2892 848. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000008 -0.000000458 -0.000000493 2 9 0.000000127 0.000000091 -0.000000031 3 9 0.000000610 0.000000839 0.000000349 4 8 0.000000191 0.000000187 0.000000046 5 7 -0.000000383 0.000000216 0.000000320 6 7 -0.000000063 -0.000000042 0.000000753 7 7 -0.000000414 0.000000176 0.000000839 8 7 0.000000034 -0.000000207 -0.000000305 9 7 -0.000000458 -0.000000425 -0.000000125 10 6 -0.000000339 0.000000400 0.000000571 11 6 0.000000024 0.000000417 0.000000478 12 6 -0.000000247 -0.000000124 0.000000111 13 6 0.000000056 0.000000118 0.000000058 14 6 0.000000188 -0.000000016 -0.000000168 15 6 0.000000340 0.000000080 -0.000000379 16 6 -0.000000179 -0.000000129 -0.000000429 17 6 -0.000000134 -0.000000530 -0.000000555 18 6 -0.000000260 -0.000000455 -0.000000002 19 6 -0.000000148 -0.000000580 0.000000075 20 6 -0.000000204 -0.000000372 -0.000000373 21 6 -0.000000364 -0.000000585 -0.000000308 22 6 -0.000000504 -0.000000537 -0.000000221 23 6 -0.000000413 -0.000000371 -0.000000255 24 6 -0.000000180 -0.000000242 -0.000000278 25 6 -0.000000067 -0.000000259 -0.000000151 26 6 0.000000236 0.000000295 0.000000124 27 6 0.000000400 0.000000473 0.000000187 28 6 0.000000466 0.000000675 0.000000260 29 6 0.000000491 0.000000639 0.000000215 30 6 0.000000367 0.000000448 0.000000135 31 6 0.000000182 0.000000318 0.000000069 32 1 -0.000000420 0.000000240 0.000000853 33 1 -0.000000130 0.000000266 0.000000593 34 1 0.000000077 0.000000065 0.000000025 35 1 0.000000128 -0.000000082 -0.000000250 36 1 -0.000000278 -0.000000690 -0.000000568 37 1 -0.000000453 -0.000000687 -0.000000351 38 1 -0.000000535 -0.000000714 -0.000000263 39 1 -0.000000048 -0.000000156 -0.000000077 40 1 0.000000034 -0.000000125 -0.000000177 41 1 0.000000369 0.000000512 0.000000229 42 1 0.000000576 0.000000770 0.000000297 43 1 0.000000345 0.000000418 0.000000118 44 1 -0.000000157 -0.000000036 0.000000159 45 1 -0.000000223 -0.000000133 0.000000148 46 1 0.000000435 0.000000139 -0.000000337 47 1 0.000000431 -0.000000019 -0.000000563 48 1 0.000000486 0.000000195 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 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 0.000000268 RMS 0.000000058 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= 2.05D-11 DEPred=-3.57D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00292 0.00347 0.00461 0.00788 Eigenvalues --- 0.01001 0.01037 0.01363 0.01517 0.01651 Eigenvalues --- 0.01825 0.01923 0.02018 0.02122 0.02130 Eigenvalues --- 0.02177 0.02190 0.02220 0.02222 0.02226 Eigenvalues --- 0.02238 0.02238 0.02248 0.02264 0.02270 Eigenvalues --- 0.02290 0.02293 0.02308 0.02324 0.02337 Eigenvalues --- 0.02514 0.02546 0.02591 0.03312 0.04304 Eigenvalues --- 0.04721 0.04994 0.05116 0.05455 0.05556 Eigenvalues --- 0.05642 0.05979 0.06595 0.06810 0.06958 Eigenvalues --- 0.07247 0.08313 0.09033 0.09513 0.12667 Eigenvalues --- 0.15409 0.15523 0.15859 0.15965 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16028 0.16042 0.16636 0.17336 0.17600 Eigenvalues --- 0.19139 0.19300 0.21107 0.22030 0.22191 Eigenvalues --- 0.22695 0.23075 0.23218 0.23557 0.23779 Eigenvalues --- 0.24052 0.24653 0.24895 0.24988 0.25056 Eigenvalues --- 0.25128 0.25377 0.25825 0.25897 0.26599 Eigenvalues --- 0.27760 0.29217 0.29559 0.30441 0.31168 Eigenvalues --- 0.32881 0.33920 0.34242 0.34604 0.34668 Eigenvalues --- 0.34728 0.34950 0.35031 0.35271 0.35468 Eigenvalues --- 0.35533 0.35567 0.35589 0.35607 0.35649 Eigenvalues --- 0.35836 0.35977 0.36097 0.36305 0.37670 Eigenvalues --- 0.39589 0.39815 0.40361 0.42426 0.42819 Eigenvalues --- 0.43442 0.44248 0.45902 0.46099 0.46646 Eigenvalues --- 0.47232 0.47278 0.47483 0.47909 0.48283 Eigenvalues --- 0.48470 0.48970 0.50299 0.52112 0.52305 Eigenvalues --- 0.53120 0.53977 0.55567 0.59709 0.61481 Eigenvalues --- 0.66067 0.74942 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.76374685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06010542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16165 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 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 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.913735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973881 7.928285 6.666803 2 9 0 -2.010751 10.807655 2.820749 3 9 0 2.349042 9.406388 -0.071936 4 8 0 1.087324 8.425787 4.448306 5 7 0 1.127504 11.186796 5.096722 6 7 0 2.119138 10.907714 5.972506 7 7 0 2.735282 12.582052 4.589420 8 7 0 -0.487340 7.382536 6.488934 9 7 0 3.761445 4.252660 11.999745 10 6 0 3.055840 11.767562 5.628268 11 6 0 1.517435 12.184125 4.282648 12 6 0 -0.104819 10.428552 5.106724 13 6 0 -0.056360 9.192572 4.169299 14 6 0 -1.346820 8.332240 4.367479 15 6 0 -1.354385 7.107822 3.441628 16 6 0 -1.471162 7.876918 5.798357 17 6 0 -2.190547 7.235670 8.031535 18 6 0 -0.870970 7.018652 7.765212 19 6 0 2.981955 4.723747 11.286240 20 6 0 0.123617 6.437366 8.684353 21 6 0 -0.112427 6.380429 10.061764 22 6 0 0.818428 5.817889 10.916934 23 6 0 2.013404 5.306379 10.402794 24 6 0 2.264259 5.366559 9.029841 25 6 0 1.324630 5.928278 8.182135 26 6 0 0.058729 9.653789 2.719805 27 6 0 1.168875 9.310364 1.952782 28 6 0 1.266876 9.753472 0.645395 29 6 0 0.295536 10.538318 0.050611 30 6 0 -0.817124 10.888794 0.804690 31 6 0 -0.912046 10.444197 2.109785 32 1 0 4.002357 11.814628 6.147883 33 1 0 0.888584 12.583497 3.500068 34 1 0 0.945330 8.005938 5.317360 35 1 0 -2.208094 8.961237 4.132507 36 1 0 -2.740486 7.011587 8.932621 37 1 0 -1.024759 6.794774 10.475531 38 1 0 0.629698 5.779583 11.983408 39 1 0 3.192078 4.971227 8.633029 40 1 0 1.514340 5.970648 7.116892 41 1 0 1.950875 8.701041 2.384550 42 1 0 0.412455 10.864233 -0.975666 43 1 0 -1.611966 11.500780 0.395474 44 1 0 -0.927163 11.085589 4.823350 45 1 0 -0.254350 10.104959 6.136239 46 1 0 -0.464669 6.500665 3.615428 47 1 0 -2.238506 6.494252 3.627260 48 1 0 -1.365770 7.414803 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900054 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654313 4.233238 4.794382 0.000000 5 N 5.468493 3.895182 5.601521 2.836411 0.000000 6 N 5.941203 5.196111 6.232345 3.089949 1.352118 7 N 7.652948 5.366704 5.653518 4.473278 2.188389 8 N 2.551933 5.244788 7.428732 2.780666 4.361006 9 N 9.344255 12.670445 13.201564 9.032726 10.132701 10 C 7.223306 5.871450 6.210237 4.053988 2.082861 11 C 6.630859 4.059546 5.231615 3.786494 1.345149 12 C 4.112991 3.000329 5.821063 2.421938 1.446947 13 C 4.043251 2.871711 4.880549 1.404925 2.497714 14 C 2.845593 2.993469 5.875508 2.437282 3.847410 15 C 3.701037 3.808552 5.598564 2.951673 5.053428 16 C 1.736376 4.212662 7.168931 2.944443 4.266221 17 C 1.719250 6.320103 9.538665 5.000035 5.935823 18 C 2.540899 6.332721 8.802877 4.100830 5.337430 19 C 8.190253 11.558788 12.301865 8.003253 9.138935 20 C 3.985956 7.618189 9.510006 4.777724 6.036222 21 C 4.702078 8.696911 10.858505 6.093751 7.020701 22 C 6.074455 9.922210 11.660848 6.979727 7.924366 23 C 6.760550 10.195355 11.253564 6.785592 7.969851 24 C 6.291621 9.296992 9.958401 5.633339 7.115954 25 C 4.977294 7.979821 9.015340 4.498372 6.100053 26 C 5.268100 2.371569 3.619470 2.356632 3.023594 27 C 6.426085 3.620120 2.345527 2.648918 3.661566 28 C 7.587667 4.072628 1.343917 4.032012 4.678478 29 C 7.827858 3.614577 2.348014 4.942614 5.155185 30 C 6.912350 2.344317 3.604249 4.792626 4.721432 31 C 5.598874 1.358205 4.058528 3.679693 3.692290 32 H 8.002553 6.945595 6.871624 4.782282 3.124723 33 H 6.827726 3.467164 4.998617 4.269098 2.134750 34 H 4.145750 4.777143 5.742489 0.975546 3.193701 35 H 2.841843 2.273524 6.216349 3.353538 4.124201 36 H 2.455349 7.231710 10.616988 6.063100 6.863515 37 H 4.426097 8.698912 11.377702 6.591550 7.270053 38 H 6.772665 10.779972 12.705951 7.999349 8.769961 39 H 7.115426 9.742480 9.806008 5.820299 7.443201 40 H 4.917220 7.367479 8.011261 3.651220 5.607043 41 H 6.571763 4.508056 2.586576 2.254013 3.769986 42 H 8.859706 4.504208 2.586969 5.985060 6.122845 43 H 7.344869 2.553704 4.504946 5.759097 5.450230 44 H 4.189982 2.293867 6.125118 3.357583 2.075242 45 H 3.523529 3.817225 6.768094 2.732915 2.039728 46 H 4.200611 4.644572 5.473286 2.609304 5.166147 47 H 3.440355 4.394062 6.573446 3.932695 5.958969 48 H 4.593719 3.479817 4.883600 3.355276 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414443 6.405343 0.000000 9 N 9.127679 11.195745 7.630029 0.000000 10 C 1.317289 1.358439 5.702923 9.877619 0.000000 11 C 2.201566 1.317424 5.651732 11.291470 2.085883 12 C 2.434166 3.601575 3.366755 10.030124 3.471992 13 C 3.305459 4.411161 2.973664 10.014701 4.294759 14 C 4.606739 5.896924 2.478147 10.049320 5.724897 15 C 5.736714 6.928924 3.180142 10.371356 6.778248 16 C 4.701734 6.426039 1.299698 8.886655 5.971581 17 C 6.024690 8.043367 2.302629 7.750565 7.337460 18 C 5.222963 7.351335 1.381473 6.858663 6.522155 19 C 8.198882 10.327691 6.489939 1.156987 9.035122 20 C 5.596448 7.832397 2.467079 5.385031 6.807979 21 C 6.496016 8.747350 3.729597 4.825977 7.662572 22 C 7.214259 9.458629 4.874458 3.504821 8.268894 23 C 7.142380 9.340870 5.087480 2.591568 8.101213 24 C 6.330305 8.485431 4.253430 3.507516 7.291786 25 C 5.505315 7.692220 2.874897 4.829069 6.604284 26 C 4.049405 4.385672 4.434311 11.357799 4.680798 27 C 4.428624 4.484354 5.199639 11.543104 4.807043 28 C 5.516951 5.070741 6.545652 12.860913 5.664449 29 C 6.207320 5.543465 7.212757 13.939291 6.343547 30 C 5.943763 5.459935 6.686796 13.796044 6.248119 31 C 4.931890 4.901226 5.360139 12.569326 5.465815 32 H 2.097562 2.150169 6.318002 9.564815 1.080791 33 H 3.230396 2.144058 6.154387 12.243393 3.145152 34 H 3.198022 4.967358 1.952885 8.165285 4.324434 35 H 5.089136 6.144594 3.317535 10.940728 6.149940 36 H 6.896233 8.937422 3.344529 7.700263 8.193622 37 H 6.861311 9.070655 4.065370 5.629682 8.054555 38 H 8.040342 10.265385 5.831508 3.484193 9.062553 39 H 6.593289 8.630417 4.893840 3.489311 7.432181 40 H 5.103923 7.182582 2.528732 5.642979 6.180327 41 H 4.215585 4.531997 4.952708 10.747941 4.598501 42 H 7.154842 6.270296 8.285656 14.942889 7.170456 43 H 6.736182 6.136522 7.440092 14.699248 7.017244 44 H 3.260697 3.963285 4.084142 10.962327 4.120351 45 H 2.510910 4.179299 2.755044 9.206341 3.738936 46 H 5.626185 6.940578 3.005869 9.654550 6.647234 47 H 6.630829 7.919951 3.470563 10.541473 7.735757 48 H 6.094845 6.952465 4.187728 11.337910 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892666 3.919336 2.561358 1.535075 0.000000 16 C 5.457207 2.975917 2.527140 1.506715 2.481797 17 C 7.231216 4.806170 4.827120 3.916587 4.667200 18 C 6.671944 4.391123 4.280198 3.673763 4.351438 19 C 10.336941 8.958760 8.936027 8.923495 9.274998 20 C 7.371768 5.364809 5.292377 4.938434 5.488184 21 C 8.350899 6.398420 6.529351 6.144768 6.774788 22 C 9.221243 7.474567 7.595019 7.342045 7.890833 23 C 9.219846 7.666282 7.631702 7.541351 7.940090 24 C 8.341030 6.828408 6.606702 6.600968 6.881475 25 C 7.374198 5.635064 5.354026 5.240924 5.571432 26 C 3.312537 2.514833 1.525451 2.537102 2.999978 27 C 3.715949 3.580502 2.535355 3.621631 3.665337 28 C 4.381834 4.716008 3.805715 4.764999 4.657187 29 C 4.702325 5.073126 4.347236 5.118541 5.097993 30 C 4.384546 4.384826 3.844026 4.417014 4.640888 31 C 3.694734 3.103788 2.557414 3.121950 3.619512 32 H 3.128972 4.458040 5.221413 6.626505 7.627091 33 H 1.080455 2.865655 3.583177 4.880841 5.917544 34 H 4.342255 2.648818 1.931198 2.502538 3.100592 35 H 4.928398 2.743332 2.164447 1.092082 2.154363 36 H 8.155200 5.767138 5.886464 4.952469 5.664057 37 H 8.594163 6.547878 6.815848 6.306807 7.048577 38 H 10.055244 8.333140 8.554500 8.271944 8.869206 39 H 8.588140 7.286066 6.949603 7.077635 7.223989 40 H 6.829367 5.151249 4.640711 4.617643 4.798991 41 H 3.990304 3.823664 2.730554 3.865594 3.818443 42 H 5.532898 6.119874 5.430001 6.168893 6.061752 43 H 5.036887 5.061327 4.689296 5.087904 5.351960 44 H 2.734080 1.090068 2.183941 2.822209 4.232529 45 H 3.301205 1.089484 2.177270 2.732131 4.177778 46 H 6.056041 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172838 1.092061 48 H 5.884251 4.246037 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718292 3.028506 2.501373 3.717409 1.398649 22 C 5.973413 4.403359 3.772169 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540556 4.933101 3.762759 2.453494 2.418333 25 C 4.158852 3.753456 2.486645 3.719286 1.397793 26 C 3.869795 6.254680 5.767531 10.307006 6.776830 27 C 4.879857 7.248539 6.572461 10.556408 7.393290 28 C 6.129545 8.535114 7.920948 11.893999 8.770886 29 C 6.575778 8.987950 8.559430 12.933114 9.559752 30 C 5.868209 8.213337 7.964280 12.739847 9.098862 31 C 4.528697 6.855387 6.612102 11.493220 7.768670 32 H 6.751825 7.928876 7.026127 8.816151 7.098821 33 H 5.744772 7.656010 7.228760 11.259766 8.076937 34 H 2.467273 4.218268 3.204006 7.109722 3.804244 35 H 2.119875 4.263837 4.331060 9.801470 5.703166 36 H 3.490501 1.079167 2.204084 6.596974 2.931631 37 H 4.821438 2.743459 2.723895 4.582592 2.157504 38 H 6.860560 5.068656 4.645480 2.670944 3.401847 39 H 6.182573 5.870447 4.631783 2.672999 3.401124 40 H 3.779633 4.020329 2.684834 4.592615 2.146827 41 H 4.903427 7.154518 6.304345 9.804187 6.939064 42 H 7.639336 10.053445 9.635280 13.952141 10.629983 43 H 6.507176 8.765577 8.657458 13.625016 9.866910 44 H 3.397373 5.168217 5.019729 9.875382 6.133307 45 H 2.561047 3.946368 3.543876 8.121183 4.481850 46 H 2.769888 4.798009 4.201678 8.595232 5.103341 47 H 2.685934 4.466502 4.389509 9.436518 5.581850 48 H 3.436699 5.699869 5.407985 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040432 9.082081 9.041518 7.941112 6.731938 27 C 8.716757 9.626849 9.388708 8.175465 7.089965 28 C 10.096925 11.008835 10.748990 9.515183 8.452094 29 C 10.847933 11.858872 11.725696 10.547489 9.403892 30 C 10.320629 11.430075 11.458571 10.375120 9.144426 31 C 8.965912 10.097681 10.184765 9.151967 7.891114 32 H 7.860053 8.297116 8.026052 7.273532 6.779198 33 H 9.084928 10.039336 10.093032 9.195382 8.148854 34 H 5.125475 6.013227 5.855770 4.742195 3.559140 35 H 6.797682 8.066531 8.396161 7.543708 6.170775 36 H 2.929167 4.245973 5.260096 5.269065 4.273402 37 H 1.084082 2.132248 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281429 9.077257 8.707461 7.441564 6.456964 42 H 11.924968 12.925338 12.764096 11.565629 10.443229 43 H 11.041004 12.202590 12.315046 11.278567 10.015411 44 H 7.088251 8.241816 8.554320 7.783768 6.553615 45 H 5.413133 6.510366 6.809740 6.096618 4.911571 46 H 6.457072 7.444764 7.323626 6.168396 4.938019 47 H 6.777610 7.933578 8.086881 7.122813 5.810607 48 H 7.837584 8.941630 8.944106 7.835825 6.553222 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647905 6.481404 7.248877 7.254949 33 H 3.143351 3.631261 4.037487 4.053791 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759319 4.034478 4.986282 5.041550 4.089577 36 H 7.308619 8.323800 9.604947 10.027231 9.208438 37 H 8.336617 9.153003 10.518415 11.155100 10.503774 38 H 10.057327 10.647563 12.031140 12.851026 12.375826 39 H 8.167649 8.218708 9.506765 10.632044 10.600670 40 H 5.917661 6.159634 7.500085 8.501849 8.334734 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708506 6.125769 5.418167 46 H 3.319379 3.650653 4.732874 5.439529 5.223041 47 H 4.010416 4.727009 5.639303 5.963913 5.412877 48 H 2.673589 3.195731 3.931866 4.243831 3.859679 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953918 4.925425 0.000000 35 H 2.823175 7.125537 4.807302 3.501507 0.000000 36 H 7.853477 8.734409 8.586557 5.257765 5.208231 37 H 9.127798 8.318615 9.264300 5.652866 6.806452 38 H 11.028329 9.047097 10.877836 7.035089 8.933791 39 H 9.452510 7.325615 9.465729 5.025038 8.083114 40 H 7.139406 6.425054 7.563251 2.775698 5.630870 41 H 3.363095 5.297705 4.176878 3.177368 4.518859 42 H 3.383894 8.033405 4.818170 6.932242 6.048314 43 H 2.131928 8.044211 4.130802 6.555810 4.557418 44 H 2.788377 5.156166 2.700322 3.637929 2.575057 45 H 4.093896 4.587228 3.794581 2.552583 3.023269 46 H 4.244827 7.389578 6.232611 2.674045 3.059627 47 H 4.434444 8.579529 6.846442 3.908765 2.518376 48 H 3.076387 7.890699 5.746284 3.772762 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317607 0.000000 38 H 4.709913 2.457953 0.000000 39 H 6.280776 4.949934 4.294679 0.000000 40 H 4.741727 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829055 10.120203 7.382113 5.480937 42 H 11.088646 12.237483 13.922589 11.609516 9.521073 43 H 9.711297 11.139966 13.116301 11.557301 9.248439 44 H 6.063971 7.097025 9.046764 8.298628 6.114237 45 H 4.854850 5.511833 7.326650 6.668360 4.602442 46 H 5.806283 6.889209 8.469988 6.394318 4.056803 47 H 5.354108 6.961487 8.863552 7.541125 5.151267 48 H 6.693239 8.111952 9.929904 8.103350 5.716783 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771438 0.000000 46 H 3.491643 6.394390 6.056859 4.763876 4.403369 47 H 4.895422 6.878318 5.991854 4.922462 4.823801 48 H 3.557337 5.139910 4.555428 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724193 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933028339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000377 -0.000000388 -0.000000395 2 9 0.000000084 0.000000136 -0.000000093 3 9 0.000000720 0.000000789 0.000000266 4 8 0.000000399 0.000000147 0.000000044 5 7 -0.000000251 0.000000371 0.000000530 6 7 -0.000000270 0.000000129 0.000000417 7 7 0.000000033 0.000000387 0.000000733 8 7 -0.000000177 -0.000000050 -0.000000377 9 7 -0.000000443 -0.000000445 -0.000000110 10 6 -0.000000321 0.000000241 0.000000795 11 6 -0.000000583 -0.000000193 0.000000626 12 6 0.000000062 0.000000102 0.000000067 13 6 -0.000000235 0.000000092 0.000000168 14 6 0.000000192 0.000000141 -0.000000294 15 6 0.000000175 0.000000032 -0.000000378 16 6 0.000000342 -0.000000468 -0.000000088 17 6 -0.000000210 -0.000000523 -0.000000560 18 6 -0.000000070 -0.000000397 -0.000000368 19 6 -0.000000358 -0.000000427 -0.000000129 20 6 -0.000000239 -0.000000367 -0.000000310 21 6 -0.000000408 -0.000000662 -0.000000223 22 6 -0.000000642 -0.000000522 -0.000000251 23 6 -0.000000191 -0.000000507 -0.000000124 24 6 -0.000000149 -0.000000203 -0.000000250 25 6 0.000000052 -0.000000186 -0.000000265 26 6 0.000000341 0.000000262 0.000000077 27 6 0.000000396 0.000000441 0.000000241 28 6 0.000000294 0.000000740 0.000000405 29 6 0.000000510 0.000000606 0.000000160 30 6 0.000000357 0.000000448 0.000000197 31 6 0.000000240 0.000000327 -0.000000016 32 1 -0.000000357 0.000000264 0.000000847 33 1 -0.000000101 0.000000395 0.000000552 34 1 0.000000085 0.000000084 -0.000000018 35 1 0.000000100 -0.000000097 -0.000000186 36 1 -0.000000328 -0.000000672 -0.000000586 37 1 -0.000000421 -0.000000815 -0.000000328 38 1 -0.000000599 -0.000000774 -0.000000249 39 1 0.000000007 -0.000000084 -0.000000100 40 1 0.000000095 -0.000000091 -0.000000073 41 1 0.000000358 0.000000522 0.000000241 42 1 0.000000571 0.000000774 0.000000306 43 1 0.000000330 0.000000432 0.000000131 44 1 -0.000000161 -0.000000103 0.000000212 45 1 -0.000000285 -0.000000166 0.000000041 46 1 0.000000474 0.000000138 -0.000000321 47 1 0.000000479 -0.000000010 -0.000000579 48 1 0.000000481 0.000000148 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 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 0.000000309 RMS 0.000000087 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= -9.09D-13 DEPred=-1.91D-11 R= 4.75D-02 Trust test= 4.75D-02 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00262 0.00333 0.00369 0.00787 Eigenvalues --- 0.00983 0.01034 0.01343 0.01583 0.01663 Eigenvalues --- 0.01825 0.01924 0.02014 0.02123 0.02131 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02227 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02296 0.02308 0.02332 0.02342 Eigenvalues --- 0.02515 0.02555 0.02592 0.03312 0.04365 Eigenvalues --- 0.04727 0.05123 0.05136 0.05477 0.05582 Eigenvalues --- 0.05652 0.05974 0.06632 0.06886 0.06963 Eigenvalues --- 0.07275 0.08315 0.09042 0.09558 0.12710 Eigenvalues --- 0.15467 0.15619 0.15857 0.15980 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16031 0.16041 0.16622 0.17512 0.17576 Eigenvalues --- 0.19247 0.19377 0.21097 0.22036 0.22290 Eigenvalues --- 0.22901 0.23057 0.23296 0.23573 0.23890 Eigenvalues --- 0.24104 0.24652 0.24930 0.24990 0.25063 Eigenvalues --- 0.25125 0.25427 0.25850 0.26166 0.26797 Eigenvalues --- 0.28004 0.29319 0.29567 0.30493 0.31186 Eigenvalues --- 0.32909 0.34152 0.34343 0.34612 0.34724 Eigenvalues --- 0.34740 0.34967 0.35073 0.35304 0.35474 Eigenvalues --- 0.35534 0.35569 0.35592 0.35616 0.35657 Eigenvalues --- 0.35848 0.35997 0.36105 0.36366 0.37819 Eigenvalues --- 0.39659 0.39886 0.40576 0.42475 0.42821 Eigenvalues --- 0.43445 0.44348 0.46096 0.46329 0.46648 Eigenvalues --- 0.47276 0.47300 0.47503 0.47958 0.48325 Eigenvalues --- 0.48512 0.49124 0.50485 0.52165 0.52313 Eigenvalues --- 0.53140 0.53971 0.55619 0.59740 0.61465 Eigenvalues --- 0.66453 0.74963 1.30149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.79596732D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35189 0.64811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.120136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928279 6.666802 2 9 0 -2.010749 10.807661 2.820750 3 9 0 2.349037 9.406378 -0.071939 4 8 0 1.087321 8.425785 4.448305 5 7 0 1.127510 11.186793 5.096721 6 7 0 2.119145 10.907706 5.972504 7 7 0 2.735297 12.582037 4.589413 8 7 0 -0.487342 7.382541 6.488937 9 7 0 3.761450 4.252672 11.999747 10 6 0 3.055851 11.767548 5.628263 11 6 0 1.517446 12.184117 4.282645 12 6 0 -0.104816 10.428553 5.106724 13 6 0 -0.056361 9.192572 4.169300 14 6 0 -1.346824 8.332245 4.367481 15 6 0 -1.354396 7.107828 3.441630 16 6 0 -1.471164 7.876921 5.798359 17 6 0 -2.190552 7.235664 8.031534 18 6 0 -0.870972 7.018652 7.765213 19 6 0 2.981959 4.723758 11.286241 20 6 0 0.123616 6.437368 8.684354 21 6 0 -0.112443 6.380399 10.061761 22 6 0 0.818414 5.817862 10.916932 23 6 0 2.013406 5.306387 10.402796 24 6 0 2.264276 5.366599 9.029846 25 6 0 1.324646 5.928314 8.182140 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168872 9.310359 1.952781 28 6 0 1.266872 9.753466 0.645394 29 6 0 0.295534 10.538315 0.050610 30 6 0 -0.817124 10.888796 0.804690 31 6 0 -0.912046 10.444200 2.109785 32 1 0 4.002370 11.814609 6.147876 33 1 0 0.888596 12.583492 3.500065 34 1 0 0.945328 8.005938 5.317360 35 1 0 -2.208096 8.961246 4.132513 36 1 0 -2.740492 7.011577 8.932618 37 1 0 -1.024788 6.794715 10.475526 38 1 0 0.629671 5.779531 11.983403 39 1 0 3.192108 4.971294 8.633038 40 1 0 1.514368 5.970708 7.116901 41 1 0 1.950870 8.701034 2.384549 42 1 0 0.412453 10.864229 -0.975667 43 1 0 -1.611964 11.500784 0.395475 44 1 0 -0.927157 11.085593 4.823351 45 1 0 -0.254347 10.104960 6.136240 46 1 0 -0.464681 6.500669 3.615425 47 1 0 -2.238518 6.494260 3.627265 48 1 0 -1.365785 7.414809 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900061 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233238 4.794381 0.000000 5 N 5.468503 3.895184 5.601522 2.836410 0.000000 6 N 5.941212 5.196112 6.232345 3.089948 1.352118 7 N 7.652959 5.366705 5.653513 4.473273 2.188389 8 N 2.551934 5.244789 7.428731 2.780665 4.361002 9 N 9.344257 12.670444 13.201560 9.032724 10.132691 10 C 7.223315 5.871452 6.210234 4.053985 2.082861 11 C 6.630869 4.059547 5.231613 3.786491 1.345149 12 C 4.113001 3.000330 5.821063 2.421938 1.446947 13 C 4.043254 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701030 3.808550 5.598563 2.951675 5.053428 16 C 1.736377 4.212665 7.168931 2.944443 4.266223 17 C 1.719250 6.320108 9.538665 5.000037 5.935830 18 C 2.540900 6.332724 8.802876 4.100831 5.337432 19 C 8.190254 11.558787 12.301861 8.003251 9.138925 20 C 3.985956 7.618191 9.510004 4.777723 6.036220 21 C 4.702078 8.696923 10.858513 6.093762 7.020722 22 C 6.074455 9.922219 11.660854 6.979736 7.924381 23 C 6.760551 10.195355 11.253561 6.785591 7.969844 24 C 6.291623 9.296982 9.958388 5.633326 7.115924 25 C 4.977297 7.979812 9.015327 4.498356 6.100022 26 C 5.268103 2.371569 3.619470 2.356631 3.023595 27 C 6.426086 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032011 4.678479 29 C 7.827861 3.614576 2.348014 4.942614 5.155187 30 C 6.912355 2.344316 3.604249 4.792626 4.721434 31 C 5.598879 1.358205 4.058528 3.679693 3.692292 32 H 8.002562 6.945596 6.871621 4.782278 3.124723 33 H 6.827737 3.467166 4.998615 4.269096 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193698 35 H 2.841844 2.273526 6.216351 3.353538 4.124200 36 H 2.455348 7.231716 10.616987 6.063102 6.863525 37 H 4.426096 8.698934 11.377719 6.591570 7.270095 38 H 6.772664 10.779987 12.705963 7.999363 8.769989 39 H 7.115429 9.742464 9.805986 5.820277 7.443153 40 H 4.917224 7.367461 8.011237 3.651188 5.606989 41 H 6.571763 4.508057 2.586576 2.254012 3.769986 42 H 8.859709 4.504208 2.586969 5.985059 6.122847 43 H 7.344874 2.553704 4.504946 5.759096 5.450232 44 H 4.189994 2.293868 6.125118 3.357583 2.075242 45 H 3.523540 3.817226 6.768094 2.732916 2.039728 46 H 4.200605 4.644569 5.473281 2.609305 5.166146 47 H 3.440344 4.394062 6.573446 3.932696 5.958969 48 H 4.593712 3.479815 4.883603 3.355280 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405338 0.000000 9 N 9.127666 11.195729 7.630029 0.000000 10 C 1.317289 1.358439 5.702917 9.877603 0.000000 11 C 2.201566 1.317425 5.651728 11.291458 2.085883 12 C 2.434166 3.601575 3.366753 10.030118 3.471992 13 C 3.305459 4.411159 2.973663 10.014699 4.294757 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736714 6.928922 3.180146 10.371363 6.778247 16 C 4.701734 6.426039 1.299698 8.886655 5.971581 17 C 6.024698 8.043375 2.302629 7.750566 7.337467 18 C 5.222964 7.351336 1.381473 6.858663 6.522156 19 C 8.198870 10.327677 6.489939 1.156987 9.035107 20 C 5.596444 7.832393 2.467079 5.385031 6.807975 21 C 6.496039 8.747373 3.729600 4.825977 7.662596 22 C 7.214276 9.458647 4.874460 3.504821 8.268913 23 C 7.142370 9.340858 5.087480 2.591568 8.101201 24 C 6.330267 8.485391 4.253428 3.507516 7.291743 25 C 5.505276 7.692182 2.874894 4.829069 6.604242 26 C 4.049405 4.385670 4.434311 11.357796 4.680797 27 C 4.428624 4.484350 5.199638 11.543101 4.807040 28 C 5.516951 5.070737 6.545651 12.860909 5.664447 29 C 6.207321 5.543463 7.212756 13.939288 6.343546 30 C 5.943765 5.459935 6.686796 13.796042 6.248119 31 C 4.931891 4.901225 5.360139 12.569324 5.465815 32 H 2.097562 2.150169 6.317996 9.564796 1.080791 33 H 3.230396 2.144058 6.154384 12.243383 3.145152 34 H 3.198018 4.967351 1.952885 8.165283 4.324428 35 H 5.089135 6.144593 3.317534 10.940727 6.149938 36 H 6.896243 8.937433 3.344529 7.700266 8.193633 37 H 6.861357 9.070703 4.065376 5.629681 8.054604 38 H 8.040374 10.265419 5.831511 3.484193 9.062588 39 H 6.593230 8.630353 4.893837 3.489311 7.432113 40 H 5.103857 7.182516 2.528726 5.642979 6.180257 41 H 4.215584 4.531991 4.952707 10.747937 4.598497 42 H 7.154843 6.270294 8.285656 14.942886 7.170456 43 H 6.736184 6.136522 7.440092 14.699246 7.017245 44 H 3.260697 3.963286 4.084141 10.962322 4.120351 45 H 2.510910 4.179300 2.755040 9.206335 3.738937 46 H 5.626185 6.940573 3.005874 9.654559 6.647231 47 H 6.630828 7.919949 3.470565 10.541479 7.735755 48 H 6.094847 6.952464 4.187732 11.337918 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506715 2.481796 17 C 7.231224 4.806178 4.827122 3.916586 4.667196 18 C 6.671945 4.391125 4.280200 3.673763 4.351439 19 C 10.336930 8.958755 8.936025 8.923496 9.275004 20 C 7.371766 5.364809 5.292377 4.938435 5.488187 21 C 8.350921 6.398438 6.529362 6.144772 6.774787 22 C 9.221259 7.474580 7.595027 7.342049 7.890834 23 C 9.219837 7.666278 7.631700 7.541351 7.940096 24 C 8.340997 6.828387 6.606689 6.600966 6.881485 25 C 7.374165 5.635042 5.354013 5.240921 5.571441 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580502 2.535355 3.621631 3.665337 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702324 5.073127 4.347236 5.118541 5.097992 30 C 4.384546 4.384827 3.844026 4.417015 4.640886 31 C 3.694734 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221412 6.626503 7.627090 33 H 1.080455 2.865655 3.583176 4.880841 5.917543 34 H 4.342250 2.648817 1.931197 2.502539 3.100596 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155210 5.767146 5.886467 4.952469 5.664052 37 H 8.594206 6.547913 6.815868 6.306815 7.048573 38 H 10.055274 8.333162 8.554513 8.271949 8.869204 39 H 8.588087 7.286032 6.949583 7.077631 7.224002 40 H 6.829310 5.151208 4.640684 4.617638 4.799007 41 H 3.990300 3.823664 2.730554 3.865593 3.818443 42 H 5.532898 6.119875 5.430001 6.168893 6.061750 43 H 5.036888 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183941 2.822209 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056038 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753459 2.486645 3.719286 1.397793 26 C 3.869796 6.254682 5.767532 10.307003 6.776829 27 C 4.879857 7.248539 6.572461 10.556405 7.393288 28 C 6.129545 8.535114 7.920948 11.893995 8.770885 29 C 6.575778 8.987952 8.559431 12.933111 9.559752 30 C 5.868210 8.213340 7.964282 12.739845 9.098863 31 C 4.528698 6.855391 6.612104 11.493219 7.768671 32 H 6.751824 7.928883 7.026127 8.816134 7.098815 33 H 5.744774 7.656019 7.228762 11.259757 8.076935 34 H 2.467274 4.218270 3.204007 7.109720 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743454 2.723896 4.582592 2.157505 38 H 6.860563 5.068653 4.645480 2.670945 3.401847 39 H 6.182571 5.870452 4.631784 2.672999 3.401125 40 H 3.779630 4.020335 2.684836 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804183 6.939062 42 H 7.639336 10.053447 9.635280 13.952138 10.629983 43 H 6.507178 8.765581 8.657460 13.625014 9.866911 44 H 3.397376 5.168226 5.019733 9.875378 6.133308 45 H 2.561048 3.946377 3.543879 8.121178 4.481850 46 H 2.769888 4.798006 4.201680 8.595240 5.103346 47 H 2.685933 4.466494 4.389508 9.436523 5.581851 48 H 3.436698 5.699865 5.407986 10.257079 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040442 9.082089 9.041516 7.941100 6.731925 27 C 8.716765 9.626856 9.388705 8.175452 7.089952 28 C 10.096934 11.008842 10.748987 9.515170 8.452081 29 C 10.847943 11.858880 11.725694 10.547477 9.403880 30 C 10.320639 11.430083 11.458570 10.375109 9.144415 31 C 8.965923 10.097689 10.184764 9.151956 7.891103 32 H 7.860078 8.297135 8.026038 7.273484 6.779153 33 H 9.084949 10.039352 10.093024 9.195353 8.148825 34 H 5.125485 6.013234 5.855769 4.742182 3.559125 35 H 6.797685 8.066533 8.396161 7.543704 6.170771 36 H 2.929163 4.245971 5.260099 5.269071 4.273409 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145805 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281437 9.077263 8.707458 7.441550 6.456950 42 H 11.924977 12.925345 12.764094 11.565617 10.443218 43 H 11.041014 12.202598 12.315045 11.278557 10.015401 44 H 7.088269 8.241829 8.554317 7.783749 6.553595 45 H 5.413152 6.510380 6.809736 6.096597 4.911548 46 H 6.457072 7.444767 7.323635 6.168410 4.938033 47 H 6.777603 7.933573 8.086885 7.122826 5.810621 48 H 7.837585 8.941632 8.944113 7.835835 6.553232 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481402 7.248876 7.254949 33 H 3.143350 3.631259 4.037486 4.053790 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759320 4.034480 4.986284 5.041552 4.089580 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336637 9.153021 10.518432 11.155118 10.503794 38 H 10.057340 10.647575 12.031153 12.851039 12.375840 39 H 8.167629 8.218686 9.506743 10.632024 10.600651 40 H 5.917637 6.159608 7.500061 8.501827 8.334714 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957172 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319376 3.650649 4.732870 5.439524 5.223036 47 H 4.010416 4.727009 5.639303 5.963913 5.412877 48 H 2.673590 3.195733 3.931867 4.243831 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953911 4.925421 0.000000 35 H 2.823177 7.125536 4.807303 3.501508 0.000000 36 H 7.853481 8.734420 8.586567 5.257767 5.208230 37 H 9.127818 8.318667 9.264341 5.652884 6.806459 38 H 11.028343 9.047135 10.877865 7.035101 8.933795 39 H 9.452492 7.325539 9.465682 5.025018 8.083109 40 H 7.139385 6.424979 7.563200 2.775665 5.630864 41 H 3.363095 5.297701 4.176875 3.177366 4.518860 42 H 3.383894 8.033405 4.818170 6.932242 6.048317 43 H 2.131928 8.044212 4.130804 6.555810 4.557421 44 H 2.788378 5.156167 2.700323 3.637928 2.575057 45 H 4.093896 4.587229 3.794582 2.552582 3.023266 46 H 4.244823 7.389575 6.232608 2.674050 3.059627 47 H 4.434445 8.579527 6.846442 3.908768 2.518377 48 H 3.076386 7.890700 5.746284 3.772768 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317592 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280784 4.949934 4.294679 0.000000 40 H 4.741737 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829072 10.120215 7.382090 5.480910 42 H 11.088648 12.237501 13.922602 11.609495 9.521052 43 H 9.711301 11.139986 13.116316 11.557283 9.248419 44 H 6.063981 7.097059 9.046787 8.298597 6.114202 45 H 4.854860 5.511870 7.326673 6.668327 4.602400 46 H 5.806280 6.889207 8.469988 6.394336 4.056824 47 H 5.354098 6.961472 8.863542 7.541146 5.151292 48 H 6.693234 8.111951 9.929904 8.103363 5.716797 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499715 0.000000 45 H 4.572655 7.183337 6.061999 1.771437 0.000000 46 H 3.491640 6.394385 6.056855 4.763875 4.403370 47 H 4.895423 6.878318 5.991854 4.922462 4.823800 48 H 3.557341 5.139909 4.555425 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933864332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000012 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2282 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000212 -0.000000422 -0.000000486 2 9 0.000000121 0.000000102 -0.000000047 3 9 0.000000630 0.000000827 0.000000327 4 8 0.000000195 0.000000175 0.000000071 5 7 -0.000000193 0.000000234 0.000000448 6 7 -0.000000285 0.000000121 0.000000461 7 7 -0.000000200 0.000000389 0.000000706 8 7 -0.000000091 -0.000000182 -0.000000169 9 7 -0.000000378 -0.000000471 -0.000000055 10 6 -0.000000327 0.000000162 0.000000808 11 6 -0.000000357 0.000000083 0.000000591 12 6 -0.000000077 0.000000020 0.000000139 13 6 0.000000025 0.000000147 0.000000067 14 6 0.000000183 0.000000021 -0.000000257 15 6 0.000000327 0.000000058 -0.000000387 16 6 0.000000098 -0.000000274 -0.000000241 17 6 -0.000000081 -0.000000558 -0.000000510 18 6 -0.000000100 -0.000000400 -0.000000327 19 6 -0.000000442 -0.000000400 -0.000000188 20 6 -0.000000218 -0.000000378 -0.000000365 21 6 -0.000000361 -0.000000630 -0.000000340 22 6 -0.000000443 -0.000000608 -0.000000250 23 6 -0.000000277 -0.000000447 -0.000000179 24 6 -0.000000182 -0.000000206 -0.000000165 25 6 -0.000000072 -0.000000207 -0.000000141 26 6 0.000000275 0.000000278 0.000000087 27 6 0.000000355 0.000000477 0.000000228 28 6 0.000000447 0.000000667 0.000000311 29 6 0.000000491 0.000000634 0.000000196 30 6 0.000000345 0.000000452 0.000000164 31 6 0.000000228 0.000000292 0.000000079 32 1 -0.000000361 0.000000269 0.000000849 33 1 -0.000000109 0.000000315 0.000000566 34 1 0.000000071 0.000000079 -0.000000000 35 1 0.000000105 -0.000000076 -0.000000244 36 1 -0.000000316 -0.000000692 -0.000000562 37 1 -0.000000463 -0.000000742 -0.000000345 38 1 -0.000000563 -0.000000750 -0.000000285 39 1 -0.000000057 -0.000000099 -0.000000067 40 1 0.000000051 -0.000000095 -0.000000113 41 1 0.000000357 0.000000522 0.000000221 42 1 0.000000577 0.000000774 0.000000287 43 1 0.000000342 0.000000426 0.000000116 44 1 -0.000000153 -0.000000062 0.000000166 45 1 -0.000000244 -0.000000141 0.000000081 46 1 0.000000427 0.000000149 -0.000000334 47 1 0.000000429 -0.000000022 -0.000000562 48 1 0.000000482 0.000000188 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000118 RMS 0.000000032 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= -2.32D-11 DEPred=-4.12D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00267 0.00330 0.00376 0.00788 Eigenvalues --- 0.00986 0.01035 0.01349 0.01545 0.01652 Eigenvalues --- 0.01825 0.01923 0.02017 0.02122 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02222 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02294 0.02308 0.02327 0.02337 Eigenvalues --- 0.02514 0.02551 0.02591 0.03316 0.04314 Eigenvalues --- 0.04717 0.05027 0.05117 0.05456 0.05564 Eigenvalues --- 0.05645 0.05975 0.06603 0.06831 0.06960 Eigenvalues --- 0.07238 0.08313 0.09036 0.09528 0.12678 Eigenvalues --- 0.15433 0.15560 0.15859 0.15965 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16029 0.16041 0.16626 0.17375 0.17611 Eigenvalues --- 0.19159 0.19340 0.21093 0.22032 0.22234 Eigenvalues --- 0.22755 0.23068 0.23224 0.23564 0.23802 Eigenvalues --- 0.24074 0.24653 0.24904 0.24988 0.25056 Eigenvalues --- 0.25128 0.25395 0.25837 0.25980 0.26657 Eigenvalues --- 0.27785 0.29233 0.29563 0.30451 0.31176 Eigenvalues --- 0.32897 0.34003 0.34259 0.34606 0.34680 Eigenvalues --- 0.34728 0.34955 0.35041 0.35281 0.35469 Eigenvalues --- 0.35533 0.35567 0.35590 0.35606 0.35653 Eigenvalues --- 0.35841 0.35983 0.36097 0.36323 0.37690 Eigenvalues --- 0.39612 0.39827 0.40443 0.42443 0.42823 Eigenvalues --- 0.43442 0.44304 0.45941 0.46100 0.46647 Eigenvalues --- 0.47250 0.47273 0.47477 0.47911 0.48288 Eigenvalues --- 0.48467 0.48977 0.50319 0.52124 0.52313 Eigenvalues --- 0.53126 0.53976 0.55584 0.59698 0.61566 Eigenvalues --- 0.66214 0.75741 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.30709202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14058506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 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-0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.175557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928266 6.666800 2 9 0 -2.010744 10.807673 2.820754 3 9 0 2.349026 9.406363 -0.071943 4 8 0 1.087316 8.425779 4.448302 5 7 0 1.127521 11.186785 5.096721 6 7 0 2.119156 10.907691 5.972501 7 7 0 2.735319 12.582013 4.589404 8 7 0 -0.487346 7.382549 6.488940 9 7 0 3.761460 4.252699 11.999751 10 6 0 3.055870 11.767523 5.628255 11 6 0 1.517464 12.184103 4.282641 12 6 0 -0.104809 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169301 14 6 0 -1.346830 8.332252 4.367485 15 6 0 -1.354413 7.107837 3.441630 16 6 0 -1.471169 7.876924 5.798361 17 6 0 -2.190559 7.235650 8.031530 18 6 0 -0.870977 7.018649 7.765213 19 6 0 2.981966 4.723780 11.286245 20 6 0 0.123614 6.437370 8.684355 21 6 0 -0.112467 6.380354 10.061757 22 6 0 0.818392 5.817824 10.916928 23 6 0 2.013410 5.306402 10.402799 24 6 0 2.264302 5.366660 9.029855 25 6 0 1.324668 5.928369 8.182149 26 6 0 0.058724 9.653788 2.719805 27 6 0 1.168865 9.310352 1.952779 28 6 0 1.266866 9.753458 0.645391 29 6 0 0.295531 10.538312 0.050609 30 6 0 -0.817123 10.888800 0.804692 31 6 0 -0.912045 10.444205 2.109788 32 1 0 4.002391 11.814577 6.147864 33 1 0 0.888615 12.583483 3.500063 34 1 0 0.945324 8.005936 5.317359 35 1 0 -2.208100 8.961258 4.132522 36 1 0 -2.740502 7.011558 8.932611 37 1 0 -1.024833 6.794628 10.475519 38 1 0 0.629632 5.779457 11.983394 39 1 0 3.192154 4.971397 8.633052 40 1 0 1.514408 5.970797 7.116914 41 1 0 1.950861 8.701022 2.384545 42 1 0 0.412450 10.864226 -0.975668 43 1 0 -1.611961 11.500793 0.395479 44 1 0 -0.927147 11.085598 4.823355 45 1 0 -0.254341 10.104960 6.136241 46 1 0 -0.464699 6.500674 3.615419 47 1 0 -2.238536 6.494271 3.627270 48 1 0 -1.365808 7.414819 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794379 0.000000 5 N 5.468519 3.895185 5.601524 2.836410 0.000000 6 N 5.941228 5.196114 6.232346 3.089946 1.352118 7 N 7.652977 5.366705 5.653506 4.473266 2.188389 8 N 2.551934 5.244789 7.428729 2.780664 4.360996 9 N 9.344258 12.670439 13.201553 9.032719 10.132670 10 C 7.223332 5.871452 6.210230 4.053979 2.082861 11 C 6.630887 4.059547 5.231609 3.786486 1.345149 12 C 4.113018 3.000331 5.821064 2.421939 1.446947 13 C 4.043261 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701019 3.808549 5.598561 2.951678 5.053429 16 C 1.736377 4.212669 7.168930 2.944444 4.266224 17 C 1.719250 6.320117 9.538664 5.000040 5.935843 18 C 2.540901 6.332728 8.802875 4.100832 5.337434 19 C 8.190256 11.558783 12.301855 8.003247 9.138906 20 C 3.985957 7.618192 9.510002 4.777723 6.036215 21 C 4.702077 8.696938 10.858524 6.093777 7.020750 22 C 6.074454 9.922230 11.660863 6.979747 7.924400 23 C 6.760553 10.195353 11.253556 6.785587 7.969828 24 C 6.291627 9.296967 9.958369 5.633306 7.115875 25 C 4.977300 7.979796 9.015308 4.498333 6.099973 26 C 5.268109 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648916 3.661568 28 C 7.587670 4.072628 1.343918 4.032009 4.678481 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912361 2.344316 3.604249 4.792625 4.721435 31 C 5.598887 1.358205 4.058528 3.679693 3.692293 32 H 8.002578 6.945597 6.871616 4.782272 3.124724 33 H 6.827755 3.467167 4.998612 4.269092 2.134750 34 H 4.145757 4.777145 5.742487 0.975546 3.193693 35 H 2.841844 2.273529 6.216353 3.353539 4.124199 36 H 2.455347 7.231725 10.616986 6.063105 6.863540 37 H 4.426095 8.698964 11.377743 6.591598 7.270154 38 H 6.772663 10.780006 12.705980 7.999382 8.770026 39 H 7.115432 9.742437 9.805954 5.820243 7.443077 40 H 4.917230 7.367433 8.011203 3.651141 5.606906 41 H 6.571763 4.508057 2.586576 2.254010 3.769987 42 H 8.859712 4.504208 2.586970 5.985058 6.122849 43 H 7.344881 2.553703 4.504947 5.759096 5.450233 44 H 4.190013 2.293869 6.125119 3.357583 2.075242 45 H 3.523558 3.817226 6.768095 2.732916 2.039728 46 H 4.200596 4.644566 5.473273 2.609305 5.166146 47 H 3.440325 4.394064 6.573445 3.932697 5.958969 48 H 4.593702 3.479812 4.883605 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414430 6.405329 0.000000 9 N 9.127640 11.195699 7.630029 0.000000 10 C 1.317289 1.358439 5.702908 9.877570 0.000000 11 C 2.201566 1.317425 5.651720 11.291434 2.085883 12 C 2.434166 3.601575 3.366748 10.030105 3.471992 13 C 3.305458 4.411155 2.973661 10.014693 4.294754 14 C 4.606737 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928918 3.180152 10.371374 6.778244 16 C 4.701735 6.426039 1.299697 8.886655 5.971581 17 C 6.024710 8.043389 2.302628 7.750568 7.337481 18 C 5.222965 7.351337 1.381473 6.858664 6.522156 19 C 8.198846 10.327650 6.489940 1.156987 9.035078 20 C 5.596437 7.832385 2.467079 5.385032 6.807966 21 C 6.496071 8.747406 3.729604 4.825977 7.662630 22 C 7.214298 9.458669 4.874463 3.504821 8.268936 23 C 7.142350 9.340837 5.087481 2.591568 8.101178 24 C 6.330206 8.485328 4.253425 3.507516 7.291675 25 C 5.505216 7.692121 2.874890 4.829069 6.604177 26 C 4.049405 4.385665 4.434309 11.357790 4.680794 27 C 4.428624 4.484343 5.199636 11.543095 4.807036 28 C 5.516951 5.070731 6.545650 12.860903 5.664443 29 C 6.207323 5.543458 7.212756 13.939282 6.343544 30 C 5.943765 5.459932 6.686795 13.796036 6.248118 31 C 4.931892 4.901223 5.360139 12.569318 5.465814 32 H 2.097562 2.150169 6.317986 9.564759 1.080792 33 H 3.230397 2.144057 6.154378 12.243361 3.145152 34 H 3.198011 4.967341 1.952884 8.165278 4.324419 35 H 5.089133 6.144591 3.317533 10.940725 6.149936 36 H 6.896259 8.937451 3.344529 7.700270 8.193650 37 H 6.861423 9.070773 4.065385 5.629680 8.054675 38 H 8.040417 10.265466 5.831515 3.484194 9.062636 39 H 6.593136 8.630253 4.893832 3.489312 7.432006 40 H 5.103756 7.182416 2.528718 5.642978 6.180149 41 H 4.215583 4.531982 4.952704 10.747931 4.598491 42 H 7.154844 6.270290 8.285655 14.942879 7.170454 43 H 6.736185 6.136521 7.440092 14.699240 7.017245 44 H 3.260698 3.963288 4.084137 10.962308 4.120353 45 H 2.510912 4.179302 2.755034 9.206322 3.738938 46 H 5.626184 6.940565 3.005884 9.654575 6.647226 47 H 6.630827 7.919945 3.470570 10.541491 7.735752 48 H 6.094850 6.952462 4.187738 11.337931 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892661 3.919337 2.561359 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481795 17 C 7.231237 4.806190 4.827127 3.916586 4.667189 18 C 6.671947 4.391128 4.280201 3.673764 4.351440 19 C 10.336908 8.958743 8.936020 8.923497 9.275015 20 C 7.371760 5.364806 5.292376 4.938436 5.488192 21 C 8.350950 6.398461 6.529377 6.144777 6.774787 22 C 9.221279 7.474595 7.595038 7.342053 7.890836 23 C 9.219819 7.666268 7.631696 7.541353 7.940105 24 C 8.340944 6.828352 6.606670 6.600963 6.881501 25 C 7.374113 5.635006 5.353991 5.240918 5.571458 26 C 3.312532 2.514834 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665336 28 C 4.381828 4.716009 3.805715 4.764998 4.657184 29 C 4.702322 5.073128 4.347236 5.118541 5.097990 30 C 4.384545 4.384827 3.844026 4.417015 4.640884 31 C 3.694732 3.103790 2.557415 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583175 4.880840 5.917541 34 H 4.342242 2.648814 1.931197 2.502541 3.100602 35 H 4.928396 2.743329 2.164446 1.092082 2.154364 36 H 8.155227 5.767160 5.886472 4.952468 5.664043 37 H 8.594269 6.547961 6.815897 6.306825 7.048568 38 H 10.055314 8.333191 8.554531 8.271955 8.869203 39 H 8.588003 7.285979 6.949551 7.077626 7.224023 40 H 6.829223 5.151146 4.640645 4.617631 4.799032 41 H 3.990295 3.823664 2.730554 3.865593 3.818443 42 H 5.532896 6.119876 5.430001 6.168893 6.061748 43 H 5.036887 5.061329 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183941 2.822209 4.232529 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056032 4.216840 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246040 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.306998 6.776828 27 C 4.879857 7.248540 6.572461 10.556399 7.393286 28 C 6.129544 8.535115 7.920947 11.893990 8.770883 29 C 6.575779 8.987954 8.559432 12.933106 9.559751 30 C 5.868212 8.213344 7.964284 12.739840 9.098863 31 C 4.528701 6.855396 6.612107 11.493214 7.768671 32 H 6.751824 7.928896 7.026127 8.816101 7.098806 33 H 5.744776 7.656032 7.228765 11.259737 8.076931 34 H 2.467275 4.218273 3.204009 7.109716 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821450 2.743446 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645479 2.670945 3.401847 39 H 6.182567 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020343 2.684837 4.592613 2.146828 41 H 4.903424 7.154517 6.304342 9.804177 6.939060 42 H 7.639337 10.053449 9.635281 13.952133 10.629982 43 H 6.507180 8.765586 8.657462 13.625009 9.866911 44 H 3.397379 5.168239 5.019736 9.875366 6.133306 45 H 2.561050 3.946391 3.543882 8.121165 4.481846 46 H 2.769889 4.798001 4.201684 8.595256 5.103354 47 H 2.685930 4.466481 4.389506 9.436534 5.581854 48 H 3.436698 5.699859 5.407988 10.257091 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040456 9.082100 9.041513 7.941081 6.731906 27 C 8.716778 9.626866 9.388701 8.175432 7.089932 28 C 10.096946 11.008851 10.748983 9.515151 8.452062 29 C 10.847956 11.858890 11.725690 10.547460 9.403863 30 C 10.320653 11.430093 11.458566 10.375092 9.144398 31 C 8.965937 10.097700 10.184760 9.151939 7.891086 32 H 7.860114 8.297160 8.026011 7.273408 6.779083 33 H 9.084976 10.039371 10.093009 9.195306 8.148780 34 H 5.125500 6.013245 5.855765 4.742163 3.559102 35 H 6.797688 8.066536 8.396159 7.543699 6.170766 36 H 2.929156 4.245968 5.260104 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281449 9.077272 8.707453 7.441529 6.456929 42 H 11.924990 12.925355 12.764090 11.565599 10.443200 43 H 11.041028 12.202608 12.315042 11.278540 10.015385 44 H 7.088291 8.241843 8.554307 7.783717 6.553562 45 H 5.413177 6.510396 6.809726 6.096561 4.911509 46 H 6.457074 7.444772 7.323649 6.168432 4.938055 47 H 6.777593 7.933568 8.086895 7.122849 5.810644 48 H 7.837587 8.941636 8.944123 7.835851 6.553247 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481397 7.248874 7.254947 33 H 3.143347 3.631255 4.037483 4.053789 3.611996 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308625 8.323801 9.604948 10.027236 9.208446 37 H 8.336665 9.153047 10.518458 11.155145 10.503822 38 H 10.057358 10.647593 12.031170 12.851058 12.375859 39 H 8.167598 8.218654 9.506711 10.631994 10.600622 40 H 5.917601 6.159571 7.500027 8.501795 8.334683 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319371 3.650643 4.732862 5.439517 5.223030 47 H 4.010417 4.727009 5.639303 5.963914 5.412878 48 H 2.673592 3.195736 3.931869 4.243830 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953901 4.925415 0.000000 35 H 2.823180 7.125533 4.807303 3.501509 0.000000 36 H 7.853486 8.734438 8.586584 5.257770 5.208228 37 H 9.127847 8.318742 9.264400 5.652910 6.806468 38 H 11.028361 9.047187 10.877902 7.035119 8.933800 39 H 9.452463 7.325419 9.465608 5.024987 8.083100 40 H 7.139354 6.424864 7.563124 2.775616 5.630855 41 H 3.363095 5.297694 4.176871 3.177365 4.518861 42 H 3.383894 8.033402 4.818169 6.932241 6.048320 43 H 2.131928 8.044211 4.130804 6.555810 4.557424 44 H 2.788379 5.156169 2.700324 3.637926 2.575055 45 H 4.093896 4.587231 3.794583 2.552580 3.023263 46 H 4.244819 7.389569 6.232602 2.674057 3.059627 47 H 4.434446 8.579523 6.846441 3.908772 2.518379 48 H 3.076385 7.890700 5.746283 3.772776 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457950 0.000000 39 H 6.280796 4.949933 4.294680 0.000000 40 H 4.741751 4.290300 4.949957 2.472307 0.000000 41 H 8.230452 8.829096 10.120232 7.382056 5.480870 42 H 11.088650 12.237528 13.922620 11.609465 9.521021 43 H 9.711306 11.140014 13.116334 11.557255 9.248391 44 H 6.063996 7.097106 9.046815 8.298547 6.114147 45 H 4.854876 5.511922 7.326704 6.668273 4.602336 46 H 5.806274 6.889203 8.469989 6.394365 4.056859 47 H 5.354083 6.961451 8.863530 7.541179 5.151333 48 H 6.693226 8.111949 9.929906 8.103383 5.716819 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955854 4.499716 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763874 4.403370 47 H 4.895422 6.878319 5.991856 4.922463 4.823799 48 H 3.557346 5.139908 4.555422 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936921913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000015 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000000519 -0.000000474 2 9 0.000000074 0.000000089 0.000000061 3 9 0.000000502 0.000000886 0.000000434 4 8 -0.000000038 0.000000238 0.000000091 5 7 -0.000000214 -0.000000184 0.000000412 6 7 -0.000000372 0.000000163 0.000000479 7 7 -0.000000362 0.000000259 0.000000913 8 7 0.000000127 -0.000000229 -0.000000309 9 7 -0.000000314 -0.000000512 0.000000010 10 6 -0.000000292 0.000000290 0.000000596 11 6 0.000000105 0.000000536 0.000000584 12 6 -0.000000204 -0.000000004 0.000000271 13 6 0.000000313 0.000000081 -0.000000044 14 6 0.000000076 -0.000000165 -0.000000220 15 6 0.000000549 0.000000124 -0.000000370 16 6 -0.000000107 -0.000000075 -0.000000361 17 6 -0.000000391 -0.000000527 -0.000000339 18 6 -0.000000253 -0.000000311 -0.000000470 19 6 -0.000000778 -0.000000203 -0.000000504 20 6 -0.000000167 -0.000000460 -0.000000083 21 6 -0.000000327 -0.000000553 -0.000000196 22 6 -0.000000074 -0.000000739 -0.000000378 23 6 -0.000000256 -0.000000469 -0.000000044 24 6 -0.000000100 -0.000000334 0.000000264 25 6 -0.000000091 -0.000000305 -0.000000218 26 6 0.000000159 0.000000319 0.000000134 27 6 0.000000338 0.000000542 0.000000134 28 6 0.000000593 0.000000627 0.000000121 29 6 0.000000457 0.000000636 0.000000341 30 6 0.000000375 0.000000438 0.000000072 31 6 0.000000293 0.000000247 0.000000059 32 1 -0.000000447 0.000000250 0.000000831 33 1 -0.000000209 0.000000229 0.000000501 34 1 0.000000035 0.000000063 0.000000051 35 1 0.000000148 -0.000000080 -0.000000311 36 1 -0.000000255 -0.000000721 -0.000000554 37 1 -0.000000474 -0.000000670 -0.000000442 38 1 -0.000000536 -0.000000719 -0.000000381 39 1 -0.000000154 -0.000000099 -0.000000067 40 1 -0.000000024 -0.000000070 -0.000000253 41 1 0.000000379 0.000000500 0.000000219 42 1 0.000000583 0.000000766 0.000000286 43 1 0.000000371 0.000000408 0.000000103 44 1 -0.000000162 0.000000005 0.000000103 45 1 -0.000000202 -0.000000125 0.000000156 46 1 0.000000367 0.000000147 -0.000000354 47 1 0.000000369 -0.000000026 -0.000000546 48 1 0.000000479 0.000000253 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 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 0.000000072 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= 5.91D-12 DEPred=-1.18D-11 R=-5.03D-01 Trust test=-5.03D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00288 0.00342 0.00427 0.00787 Eigenvalues --- 0.00996 0.01036 0.01359 0.01554 0.01655 Eigenvalues --- 0.01825 0.01923 0.02014 0.02122 0.02130 Eigenvalues --- 0.02177 0.02191 0.02219 0.02222 0.02226 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02270 Eigenvalues --- 0.02290 0.02294 0.02308 0.02328 0.02338 Eigenvalues --- 0.02514 0.02555 0.02590 0.03308 0.04324 Eigenvalues --- 0.04724 0.04986 0.05119 0.05461 0.05556 Eigenvalues --- 0.05644 0.05978 0.06592 0.06833 0.06960 Eigenvalues --- 0.07246 0.08312 0.09020 0.09528 0.12679 Eigenvalues --- 0.15409 0.15543 0.15852 0.15970 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16029 0.16044 0.16636 0.17336 0.17597 Eigenvalues --- 0.19178 0.19302 0.21104 0.22030 0.22235 Eigenvalues --- 0.22735 0.23073 0.23224 0.23562 0.23784 Eigenvalues --- 0.24069 0.24654 0.24903 0.24988 0.25056 Eigenvalues --- 0.25127 0.25386 0.25832 0.25963 0.26656 Eigenvalues --- 0.27814 0.29218 0.29562 0.30461 0.31185 Eigenvalues --- 0.32889 0.33973 0.34279 0.34609 0.34674 Eigenvalues --- 0.34728 0.34950 0.35038 0.35272 0.35468 Eigenvalues --- 0.35533 0.35567 0.35590 0.35622 0.35650 Eigenvalues --- 0.35839 0.35980 0.36097 0.36308 0.37636 Eigenvalues --- 0.39601 0.39813 0.40556 0.42488 0.42831 Eigenvalues --- 0.43442 0.44251 0.45978 0.46104 0.46649 Eigenvalues --- 0.47235 0.47279 0.47487 0.47928 0.48315 Eigenvalues --- 0.48471 0.48996 0.50302 0.52110 0.52306 Eigenvalues --- 0.53123 0.53971 0.55560 0.59703 0.61618 Eigenvalues --- 0.66222 0.75468 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.92316096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22324625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23100 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87996 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00000 0.00000 -2.97661 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00001 0.00001 3.11377 D10 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 -0.00001 -0.00001 -3.11146 D13 0.03728 -0.00000 0.00000 -0.00001 -0.00001 0.03727 D14 -1.57842 -0.00000 0.00000 -0.00000 -0.00000 -1.57843 D15 2.56202 -0.00000 0.00000 -0.00000 -0.00000 2.56202 D16 0.52064 -0.00000 0.00000 -0.00000 -0.00000 0.52063 D17 1.52651 0.00000 0.00000 0.00001 0.00001 1.52652 D18 -0.61623 0.00000 0.00000 0.00001 0.00001 -0.61622 D19 -2.65762 0.00000 0.00000 0.00001 0.00001 -2.65761 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D27 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D28 0.01218 -0.00000 0.00000 0.00000 0.00000 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0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.828506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928273 6.666799 2 9 0 -2.010750 10.807661 2.820750 3 9 0 2.349037 9.406383 -0.071938 4 8 0 1.087321 8.425784 4.448304 5 7 0 1.127509 11.186790 5.096724 6 7 0 2.119140 10.907704 5.972511 7 7 0 2.735297 12.582035 4.589422 8 7 0 -0.487342 7.382539 6.488934 9 7 0 3.761453 4.252681 11.999747 10 6 0 3.055848 11.767545 5.628273 11 6 0 1.517447 12.184115 4.282650 12 6 0 -0.104818 10.428551 5.106724 13 6 0 -0.056362 9.192571 4.169299 14 6 0 -1.346824 8.332243 4.367479 15 6 0 -1.354395 7.107827 3.441626 16 6 0 -1.471165 7.876918 5.798356 17 6 0 -2.190552 7.235659 8.031531 18 6 0 -0.870972 7.018649 7.765210 19 6 0 2.981960 4.723764 11.286241 20 6 0 0.123617 6.437367 8.684352 21 6 0 -0.112435 6.380416 10.061761 22 6 0 0.818423 5.817881 10.916932 23 6 0 2.013407 5.306390 10.402795 24 6 0 2.264270 5.366585 9.029844 25 6 0 1.324639 5.928298 8.182137 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168872 9.310361 1.952781 28 6 0 1.266873 9.753469 0.645394 29 6 0 0.295534 10.538319 0.050611 30 6 0 -0.817124 10.888798 0.804691 31 6 0 -0.912046 10.444201 2.109786 32 1 0 4.002365 11.814607 6.147889 33 1 0 0.888599 12.583489 3.500068 34 1 0 0.945327 8.005937 5.317359 35 1 0 -2.208097 8.961243 4.132511 36 1 0 -2.740492 7.011571 8.932615 37 1 0 -1.024774 6.794746 10.475526 38 1 0 0.629687 5.779564 11.983405 39 1 0 3.192096 4.971268 8.633035 40 1 0 1.514355 5.970679 7.116896 41 1 0 1.950870 8.701036 2.384548 42 1 0 0.412453 10.864234 -0.975666 43 1 0 -1.611965 11.500786 0.395477 44 1 0 -0.927158 11.085592 4.823351 45 1 0 -0.254350 10.104957 6.136239 46 1 0 -0.464679 6.500668 3.615422 47 1 0 -2.238516 6.494258 3.627260 48 1 0 -1.365783 7.414809 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900061 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654314 4.233238 4.794382 0.000000 5 N 5.468502 3.895185 5.601523 2.836409 0.000000 6 N 5.941209 5.196113 6.232350 3.089949 1.352118 7 N 7.652958 5.366708 5.653516 4.473272 2.188389 8 N 2.551934 5.244788 7.428731 2.780664 4.361000 9 N 9.344255 12.670440 13.201559 9.032722 10.132682 10 C 7.223313 5.871454 6.210240 4.053985 2.082861 11 C 6.630870 4.059550 5.231613 3.786489 1.345149 12 C 4.113002 3.000330 5.821063 2.421938 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701031 3.808550 5.598562 2.951675 5.053428 16 C 1.736377 4.212665 7.168931 2.944443 4.266222 17 C 1.719250 6.320108 9.538665 5.000036 5.935828 18 C 2.540899 6.332723 8.802876 4.100830 5.337428 19 C 8.190253 11.558784 12.301860 8.003249 9.138917 20 C 3.985956 7.618189 9.510004 4.777722 6.036214 21 C 4.702078 8.696915 10.858508 6.093755 7.020704 22 C 6.074455 9.922212 11.660850 6.979729 7.924364 23 C 6.760550 10.195353 11.253561 6.785589 7.969837 24 C 6.291622 9.296986 9.958393 5.633331 7.115929 25 C 4.977296 7.979816 9.015333 4.498362 6.100030 26 C 5.268104 2.371569 3.619470 2.356631 3.023596 27 C 6.426086 3.620120 2.345527 2.648918 3.661568 28 C 7.587668 4.072628 1.343917 4.032011 4.678480 29 C 7.827861 3.614576 2.348014 4.942614 5.155188 30 C 6.912355 2.344317 3.604249 4.792626 4.721435 31 C 5.598879 1.358205 4.058528 3.679693 3.692293 32 H 8.002559 6.945598 6.871629 4.782279 3.124723 33 H 6.827739 3.467170 4.998611 4.269093 2.134750 34 H 4.145751 4.777143 5.742489 0.975546 3.193696 35 H 2.841844 2.273526 6.216350 3.353538 4.124201 36 H 2.455349 7.231716 10.616987 6.063101 6.863522 37 H 4.426096 8.698921 11.377709 6.591558 7.270068 38 H 6.772665 10.779977 12.705955 7.999353 8.769965 39 H 7.115427 9.742470 9.805996 5.820286 7.443166 40 H 4.917222 7.367470 8.011248 3.651203 5.607010 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859709 4.504208 2.586969 5.985059 6.122848 43 H 7.344874 2.553704 4.504946 5.759096 5.450233 44 H 4.189996 2.293867 6.125117 3.357583 2.075242 45 H 3.523539 3.817224 6.768095 2.732916 2.039728 46 H 4.200605 4.644569 5.473281 2.609305 5.166146 47 H 3.440344 4.394062 6.573445 3.932696 5.958969 48 H 4.593712 3.479815 4.883601 3.355280 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405334 0.000000 9 N 9.127656 11.195716 7.630028 0.000000 10 C 1.317289 1.358439 5.702913 9.877589 0.000000 11 C 2.201565 1.317425 5.651725 11.291448 2.085883 12 C 2.434166 3.601575 3.366752 10.030114 3.471992 13 C 3.305459 4.411159 2.973662 10.014696 4.294758 14 C 4.606738 5.896923 2.478148 10.049320 5.724895 15 C 5.736714 6.928922 3.180146 10.371364 6.778247 16 C 4.701732 6.426038 1.299698 8.886654 5.971579 17 C 6.024693 8.043372 2.302629 7.750565 7.337462 18 C 5.222958 7.351331 1.381473 6.858662 6.522149 19 C 8.198860 10.327664 6.489939 1.156987 9.035094 20 C 5.596437 7.832385 2.467079 5.385030 6.807966 21 C 6.496017 8.747351 3.729598 4.825976 7.662572 22 C 7.214255 9.458624 4.874459 3.504820 8.268888 23 C 7.142360 9.340848 5.087480 2.591568 8.101189 24 C 6.330272 8.485395 4.253430 3.507515 7.291748 25 C 5.505285 7.692189 2.874896 4.829068 6.604250 26 C 4.049407 4.385672 4.434310 11.357794 4.680800 27 C 4.428628 4.484353 5.199638 11.543100 4.807044 28 C 5.516955 5.070741 6.545651 12.860908 5.664452 29 C 6.207325 5.543467 7.212756 13.939286 6.343551 30 C 5.943767 5.459939 6.686795 13.796039 6.248124 31 C 4.931893 4.901229 5.360138 12.569322 5.465819 32 H 2.097562 2.150169 6.317991 9.564780 1.080791 33 H 3.230396 2.144058 6.154382 12.243374 3.145152 34 H 3.198017 4.967349 1.952883 8.165281 4.324427 35 H 5.089134 6.144595 3.317534 10.940726 6.149939 36 H 6.896237 8.937430 3.344529 7.700263 8.193627 37 H 6.861324 9.070671 4.065372 5.629681 8.054569 38 H 8.040344 10.265388 5.831509 3.484192 9.062554 39 H 6.593246 8.630367 4.893839 3.489311 7.432129 40 H 5.103881 7.182538 2.528730 5.642978 6.180280 41 H 4.215587 4.531992 4.952706 10.747936 4.598501 42 H 7.154847 6.270299 8.285655 14.942884 7.170461 43 H 6.736186 6.136527 7.440092 14.699243 7.017250 44 H 3.260697 3.963286 4.084141 10.962318 4.120351 45 H 2.510909 4.179300 2.755039 9.206331 3.738936 46 H 5.626185 6.940573 3.005875 9.654561 6.647231 47 H 6.630828 7.919950 3.470567 10.541482 7.735755 48 H 6.094848 6.952464 4.187732 11.337919 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457207 2.975918 2.527140 1.506715 2.481796 17 C 7.231223 4.806177 4.827122 3.916586 4.667197 18 C 6.671942 4.391124 4.280199 3.673763 4.351440 19 C 10.336921 8.958751 8.936023 8.923495 9.275005 20 C 7.371760 5.364806 5.292376 4.938435 5.488188 21 C 8.350902 6.398425 6.529355 6.144770 6.774790 22 C 9.221241 7.474568 7.595021 7.342047 7.890837 23 C 9.219829 7.666275 7.631698 7.541351 7.940097 24 C 8.341002 6.828393 6.606694 6.600968 6.881485 25 C 7.374172 5.635049 5.354018 5.240923 5.571441 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580502 2.535355 3.621631 3.665336 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702326 5.073127 4.347236 5.118541 5.097992 30 C 4.384549 4.384826 3.844026 4.417014 4.640887 31 C 3.694736 3.103788 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221413 6.626503 7.627090 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342248 2.648816 1.931197 2.502539 3.100596 35 H 4.928400 2.743331 2.164447 1.092082 2.154363 36 H 8.155209 5.767146 5.886467 4.952469 5.664053 37 H 8.594179 6.547892 6.815856 6.306810 7.048576 38 H 10.055248 8.333145 8.554503 8.271946 8.869208 39 H 8.588100 7.286044 6.949591 7.077635 7.224001 40 H 6.829330 5.151226 4.640697 4.617642 4.799004 41 H 3.990299 3.823664 2.730554 3.865593 3.818443 42 H 5.532900 6.119874 5.430001 6.168893 6.061750 43 H 5.036891 5.061328 4.689296 5.087905 5.351959 44 H 2.734082 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056038 4.216841 2.778462 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228048 0.000000 21 C 4.718293 3.028506 2.501374 3.717409 1.398649 22 C 5.973413 4.403358 3.772169 2.452422 2.418871 23 C 6.320657 5.197907 4.267122 1.434582 2.793468 24 C 5.540556 4.933103 3.762760 2.453493 2.418333 25 C 4.158852 3.753457 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767531 10.307001 6.776828 27 C 4.879857 7.248539 6.572461 10.556404 7.393288 28 C 6.129545 8.535114 7.920947 11.893994 8.770885 29 C 6.575778 8.987951 8.559430 12.933110 9.559751 30 C 5.868210 8.213340 7.964281 12.739843 9.098862 31 C 4.528698 6.855391 6.612103 11.493216 7.768670 32 H 6.751821 7.928877 7.026119 8.816118 7.098805 33 H 5.744774 7.656018 7.228760 11.259748 8.076931 34 H 2.467273 4.218269 3.204006 7.109718 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490501 1.079167 2.204084 6.596975 2.931631 37 H 4.821440 2.743457 2.723895 4.582591 2.157505 38 H 6.860561 5.068655 4.645479 2.670944 3.401847 39 H 6.182573 5.870449 4.631783 2.672999 3.401124 40 H 3.779632 4.020332 2.684835 4.592614 2.146828 41 H 4.903426 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053447 9.635280 13.952137 10.629982 43 H 6.507177 8.765581 8.657459 13.625012 9.866910 44 H 3.397377 5.168227 5.019733 9.875374 6.133307 45 H 2.561047 3.946375 3.543877 8.121174 4.481847 46 H 2.769888 4.798007 4.201681 8.595242 5.103347 47 H 2.685933 4.466496 4.389509 9.436526 5.581854 48 H 3.436698 5.699866 5.407986 10.257080 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040435 9.082083 9.041515 7.941104 6.731931 27 C 8.716759 9.626851 9.388704 8.175457 7.089957 28 C 10.096928 11.008836 10.748986 9.515175 8.452087 29 C 10.847937 11.858874 11.725693 10.547482 9.403885 30 C 10.320632 11.430076 11.458568 10.375113 9.144420 31 C 8.965915 10.097682 10.184762 9.151960 7.891108 32 H 7.860051 8.297107 8.026024 7.273488 6.779160 33 H 9.084933 10.039336 10.093017 9.195358 8.148832 34 H 5.125479 6.013229 5.855767 4.742187 3.559131 35 H 6.797682 8.066531 8.396160 7.543706 6.170774 36 H 2.929166 4.245973 5.260098 5.269068 4.273405 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141652 1.082833 41 H 8.281432 9.077258 8.707458 7.441555 6.456956 42 H 11.924971 12.925339 12.764093 11.565622 10.443223 43 H 11.041008 12.202591 12.315043 11.278561 10.015406 44 H 7.088258 8.241819 8.554314 7.783755 6.553603 45 H 5.413139 6.510368 6.809733 6.096603 4.911556 46 H 6.457076 7.444770 7.323636 6.168409 4.938031 47 H 6.777610 7.933580 8.086888 7.122826 5.810619 48 H 7.837587 8.941634 8.944114 7.835835 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647908 6.481408 7.248883 7.254954 33 H 3.143349 3.631256 4.037483 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034479 4.986283 5.041552 4.089579 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336625 9.153010 10.518422 11.155107 10.503782 38 H 10.057331 10.647567 12.031144 12.851030 12.375831 39 H 8.167637 8.218696 9.506752 10.632033 10.600659 40 H 5.917649 6.159620 7.500073 8.501838 8.334724 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125769 5.418167 46 H 3.319377 3.650650 4.732870 5.439525 5.223037 47 H 4.010416 4.727008 5.639303 5.963913 5.412876 48 H 2.673590 3.195732 3.931866 4.243830 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953910 4.925419 0.000000 35 H 2.823177 7.125536 4.807305 3.501508 0.000000 36 H 7.853481 8.734413 8.586567 5.257766 5.208231 37 H 9.127806 8.318628 9.264317 5.652873 6.806453 38 H 11.028333 9.047096 10.877842 7.035093 8.933792 39 H 9.452500 7.325556 9.465694 5.025027 8.083112 40 H 7.139396 6.425003 7.563218 2.775680 5.630868 41 H 3.363095 5.297706 4.176871 3.177367 4.518859 42 H 3.383894 8.033412 4.818169 6.932242 6.048316 43 H 2.131928 8.044217 4.130806 6.555810 4.557420 44 H 2.788377 5.156167 2.700323 3.637928 2.575058 45 H 4.093895 4.587228 3.794582 2.552583 3.023266 46 H 4.244824 7.389575 6.232607 2.674050 3.059627 47 H 4.434444 8.579526 6.846442 3.908768 2.518376 48 H 3.076386 7.890701 5.746283 3.772767 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317601 0.000000 38 H 4.709911 2.457953 0.000000 39 H 6.280779 4.949933 4.294679 0.000000 40 H 4.741731 4.290298 4.949957 2.472309 0.000000 41 H 8.230453 8.829062 10.120207 7.382100 5.480923 42 H 11.088648 12.237490 13.922592 11.609504 9.521062 43 H 9.711301 11.139974 13.116306 11.557291 9.248429 44 H 6.063982 7.097040 9.046772 8.298609 6.114219 45 H 4.854859 5.511848 7.326656 6.668339 4.602420 46 H 5.806280 6.889211 8.469992 6.394334 4.056820 47 H 5.354100 6.961481 8.863551 7.541142 5.151285 48 H 6.693235 8.111953 9.929907 8.103362 5.716795 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771438 0.000000 46 H 3.491640 6.394385 6.056856 4.763876 4.403370 47 H 4.895422 6.878318 5.991854 4.922463 4.823800 48 H 3.557339 5.139909 4.555426 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935479395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000029 0.000011 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1364 733. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000330 -0.000000382 -0.000000452 2 9 0.000000128 0.000000111 -0.000000091 3 9 0.000000706 0.000000802 0.000000273 4 8 0.000000284 0.000000150 0.000000075 5 7 -0.000000110 0.000000386 0.000000469 6 7 -0.000000306 0.000000103 0.000000411 7 7 -0.000000102 0.000000452 0.000000632 8 7 -0.000000181 -0.000000137 -0.000000217 9 7 -0.000000481 -0.000000424 -0.000000149 10 6 -0.000000349 0.000000117 0.000000907 11 6 -0.000000589 -0.000000123 0.000000611 12 6 0.000000013 0.000000079 0.000000110 13 6 -0.000000097 0.000000133 0.000000094 14 6 0.000000180 0.000000082 -0.000000270 15 6 0.000000240 0.000000060 -0.000000367 16 6 0.000000252 -0.000000379 -0.000000180 17 6 -0.000000139 -0.000000536 -0.000000535 18 6 0.000000010 -0.000000424 -0.000000348 19 6 -0.000000133 -0.000000565 0.000000090 20 6 -0.000000240 -0.000000365 -0.000000369 21 6 -0.000000453 -0.000000591 -0.000000352 22 6 -0.000000703 -0.000000498 -0.000000185 23 6 -0.000000222 -0.000000486 -0.000000175 24 6 -0.000000162 -0.000000180 -0.000000400 25 6 -0.000000077 -0.000000165 -0.000000251 26 6 0.000000305 0.000000282 0.000000074 27 6 0.000000374 0.000000456 0.000000249 28 6 0.000000362 0.000000690 0.000000406 29 6 0.000000499 0.000000638 0.000000144 30 6 0.000000335 0.000000455 0.000000194 31 6 0.000000222 0.000000295 0.000000069 32 1 -0.000000330 0.000000276 0.000000850 33 1 -0.000000073 0.000000350 0.000000579 34 1 0.000000092 0.000000088 -0.000000024 35 1 0.000000106 -0.000000093 -0.000000214 36 1 -0.000000318 -0.000000685 -0.000000569 37 1 -0.000000445 -0.000000800 -0.000000331 38 1 -0.000000593 -0.000000786 -0.000000213 39 1 0.000000021 -0.000000093 -0.000000088 40 1 0.000000081 -0.000000079 -0.000000065 41 1 0.000000349 0.000000526 0.000000223 42 1 0.000000574 0.000000775 0.000000289 43 1 0.000000332 0.000000433 0.000000121 44 1 -0.000000162 -0.000000096 0.000000188 45 1 -0.000000268 -0.000000136 0.000000067 46 1 0.000000458 0.000000137 -0.000000329 47 1 0.000000456 -0.000000019 -0.000000575 48 1 0.000000484 0.000000164 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000907 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 0.000000315 RMS 0.000000078 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= 4.18D-11 DEPred=-2.83D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00260 0.00328 0.00368 0.00787 Eigenvalues --- 0.00982 0.01034 0.01344 0.01584 0.01662 Eigenvalues --- 0.01825 0.01923 0.02015 0.02123 0.02131 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02227 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02296 0.02308 0.02332 0.02343 Eigenvalues --- 0.02515 0.02559 0.02592 0.03313 0.04363 Eigenvalues --- 0.04729 0.05103 0.05124 0.05477 0.05578 Eigenvalues --- 0.05652 0.05974 0.06624 0.06887 0.06963 Eigenvalues --- 0.07265 0.08314 0.09045 0.09557 0.12707 Eigenvalues --- 0.15463 0.15617 0.15862 0.15979 0.15998 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16008 Eigenvalues --- 0.16030 0.16042 0.16629 0.17510 0.17595 Eigenvalues --- 0.19247 0.19385 0.21095 0.22035 0.22291 Eigenvalues --- 0.22905 0.23064 0.23321 0.23573 0.23844 Eigenvalues --- 0.24107 0.24654 0.24922 0.24990 0.25062 Eigenvalues --- 0.25126 0.25426 0.25848 0.26176 0.26808 Eigenvalues --- 0.27988 0.29307 0.29569 0.30491 0.31198 Eigenvalues --- 0.32904 0.34118 0.34334 0.34611 0.34726 Eigenvalues --- 0.34736 0.34964 0.35066 0.35311 0.35474 Eigenvalues --- 0.35534 0.35571 0.35592 0.35616 0.35658 Eigenvalues --- 0.35848 0.36005 0.36106 0.36352 0.37795 Eigenvalues --- 0.39664 0.39902 0.40530 0.42467 0.42837 Eigenvalues --- 0.43445 0.44393 0.46098 0.46375 0.46659 Eigenvalues --- 0.47275 0.47351 0.47511 0.47952 0.48303 Eigenvalues --- 0.48516 0.49119 0.50473 0.52152 0.52327 Eigenvalues --- 0.53143 0.53975 0.55624 0.59744 0.61640 Eigenvalues --- 0.66502 0.76120 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.35473033D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42374 0.57626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.904885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928269 6.666800 2 9 0 -2.010747 10.807667 2.820751 3 9 0 2.349031 9.406371 -0.071941 4 8 0 1.087318 8.425781 4.448303 5 7 0 1.127516 11.186787 5.096723 6 7 0 2.119148 10.907696 5.972506 7 7 0 2.735311 12.582021 4.589413 8 7 0 -0.487345 7.382545 6.488937 9 7 0 3.761458 4.252692 11.999749 10 6 0 3.055860 11.767532 5.628264 11 6 0 1.517458 12.184107 4.282645 12 6 0 -0.104813 10.428552 5.106724 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346828 8.332248 4.367482 15 6 0 -1.354406 7.107833 3.441628 16 6 0 -1.471167 7.876922 5.798359 17 6 0 -2.190556 7.235654 8.031531 18 6 0 -0.870975 7.018650 7.765212 19 6 0 2.981964 4.723773 11.286243 20 6 0 0.123615 6.437369 8.684353 21 6 0 -0.112453 6.380380 10.061759 22 6 0 0.818406 5.817848 10.916929 23 6 0 2.013410 5.306397 10.402797 24 6 0 2.264289 5.366628 9.029850 25 6 0 1.324656 5.928339 8.182143 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168868 9.310356 1.952780 28 6 0 1.266869 9.753463 0.645393 29 6 0 0.295533 10.538315 0.050610 30 6 0 -0.817124 10.888799 0.804691 31 6 0 -0.912046 10.444203 2.109786 32 1 0 4.002379 11.814588 6.147877 33 1 0 0.888610 12.583485 3.500065 34 1 0 0.945325 8.005937 5.317359 35 1 0 -2.208099 8.961252 4.132517 36 1 0 -2.740497 7.011564 8.932613 37 1 0 -1.024808 6.794678 10.475522 38 1 0 0.629656 5.779502 11.983398 39 1 0 3.192130 4.971343 8.633044 40 1 0 1.514386 5.970747 7.116906 41 1 0 1.950865 8.701028 2.384547 42 1 0 0.412452 10.864229 -0.975667 43 1 0 -1.611963 11.500790 0.395477 44 1 0 -0.927152 11.085596 4.823352 45 1 0 -0.254346 10.104960 6.136240 46 1 0 -0.464691 6.500671 3.615420 47 1 0 -2.238528 6.494266 3.627266 48 1 0 -1.365797 7.414815 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900068 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468512 3.895186 5.601523 2.836409 0.000000 6 N 5.941219 5.196114 6.232348 3.089947 1.352118 7 N 7.652969 5.366708 5.653510 4.473268 2.188389 8 N 2.551934 5.244789 7.428730 2.780664 4.360997 9 N 9.344257 12.670440 13.201555 9.032720 10.132674 10 C 7.223323 5.871454 6.210235 4.053981 2.082861 11 C 6.630880 4.059550 5.231610 3.786486 1.345149 12 C 4.113011 3.000331 5.821063 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701024 3.808549 5.598562 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320113 9.538664 5.000038 5.935836 18 C 2.540900 6.332726 8.802875 4.100831 5.337431 19 C 8.190254 11.558784 12.301856 8.003248 9.138910 20 C 3.985957 7.618191 9.510002 4.777722 6.036214 21 C 4.702078 8.696929 10.858517 6.093767 7.020730 22 C 6.074455 9.922223 11.660857 6.979739 7.924384 23 C 6.760552 10.195353 11.253558 6.785588 7.969831 24 C 6.291625 9.296975 9.958379 5.633316 7.115897 25 C 4.977298 7.979805 9.015318 4.498345 6.099997 26 C 5.268107 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648916 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678480 29 C 7.827863 3.614576 2.348014 4.942613 5.155189 30 C 6.912359 2.344316 3.604249 4.792626 4.721436 31 C 5.598884 1.358205 4.058528 3.679693 3.692294 32 H 8.002569 6.945598 6.871623 4.782274 3.124723 33 H 6.827749 3.467170 4.998610 4.269091 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193694 35 H 2.841844 2.273528 6.216352 3.353539 4.124200 36 H 2.455348 7.231721 10.616986 6.063103 6.863532 37 H 4.426095 8.698947 11.377728 6.591581 7.270117 38 H 6.772664 10.779994 12.705969 7.999370 8.770000 39 H 7.115430 9.742451 9.805970 5.820261 7.443114 40 H 4.917227 7.367449 8.011221 3.651167 5.606949 41 H 6.571763 4.508057 2.586576 2.254011 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122849 43 H 7.344879 2.553704 4.504946 5.759096 5.450234 44 H 4.190007 2.293868 6.125117 3.357583 2.075242 45 H 3.523549 3.817225 6.768095 2.732917 2.039728 46 H 4.200600 4.644567 5.473277 2.609305 5.166146 47 H 3.440333 4.394062 6.573445 3.932696 5.958969 48 H 4.593706 3.479812 4.883603 3.355283 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405330 0.000000 9 N 9.127645 11.195704 7.630029 0.000000 10 C 1.317289 1.358439 5.702909 9.877576 0.000000 11 C 2.201565 1.317425 5.651722 11.291438 2.085883 12 C 2.434166 3.601575 3.366750 10.030109 3.471991 13 C 3.305459 4.411157 2.973661 10.014694 4.294756 14 C 4.606737 5.896921 2.478148 10.049321 5.724893 15 C 5.736714 6.928920 3.180150 10.371370 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971579 17 C 6.024701 8.043381 2.302629 7.750567 7.337472 18 C 5.222960 7.351333 1.381473 6.858663 6.522152 19 C 8.198850 10.327654 6.489939 1.156987 9.035083 20 C 5.596436 7.832384 2.467079 5.385031 6.807964 21 C 6.496046 8.747381 3.729602 4.825976 7.662603 22 C 7.214278 9.458649 4.874462 3.504820 8.268913 23 C 7.142353 9.340839 5.087480 2.591567 8.101181 24 C 6.330233 8.485354 4.253427 3.507516 7.291703 25 C 5.505244 7.692148 2.874893 4.829069 6.604206 26 C 4.049407 4.385669 4.434309 11.357791 4.680797 27 C 4.428626 4.484347 5.199637 11.543096 4.807040 28 C 5.516954 5.070736 6.545650 12.860904 5.664448 29 C 6.207325 5.543463 7.212756 13.939283 6.343548 30 C 5.943767 5.459937 6.686795 13.796037 6.248122 31 C 4.931893 4.901227 5.360139 12.569320 5.465817 32 H 2.097562 2.150169 6.317986 9.564765 1.080791 33 H 3.230396 2.144058 6.154380 12.243365 3.145152 34 H 3.198013 4.967344 1.952884 8.165279 4.324421 35 H 5.089133 6.144593 3.317533 10.940725 6.149937 36 H 6.896248 8.937442 3.344529 7.700267 8.193639 37 H 6.861380 9.070729 4.065380 5.629680 8.054629 38 H 8.040385 10.265431 5.831513 3.484193 9.062599 39 H 6.593181 8.630299 4.893835 3.489311 7.432056 40 H 5.103808 7.182466 2.528723 5.642978 6.180203 41 H 4.215585 4.531986 4.952705 10.747932 4.598495 42 H 7.154846 6.270295 8.285655 14.942881 7.170458 43 H 6.736186 6.136525 7.440092 14.699241 7.017248 44 H 3.260698 3.963287 4.084139 10.962313 4.120352 45 H 2.510911 4.179301 2.755037 9.206327 3.738937 46 H 5.626184 6.940568 3.005880 9.654569 6.647228 47 H 6.630827 7.919947 3.470569 10.541487 7.735753 48 H 6.094849 6.952463 4.187736 11.337925 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231231 4.806185 4.827125 3.916586 4.667193 18 C 6.671944 4.391127 4.280200 3.673764 4.351440 19 C 10.336912 8.958747 8.936021 8.923496 9.275011 20 C 7.371759 5.364807 5.292376 4.938435 5.488190 21 C 8.350929 6.398447 6.529367 6.144774 6.774788 22 C 9.221262 7.474584 7.595031 7.342050 7.890836 23 C 9.219823 7.666272 7.631697 7.541352 7.940102 24 C 8.340967 6.828370 6.606680 6.600965 6.881494 25 C 7.374137 5.635025 5.354003 5.240920 5.571451 26 C 3.312534 2.514833 1.525451 2.537102 2.999976 27 C 3.715943 3.580502 2.535355 3.621631 3.665336 28 C 4.381830 4.716009 3.805715 4.764999 4.657185 29 C 4.702324 5.073127 4.347236 5.118541 5.097991 30 C 4.384547 4.384827 3.844026 4.417015 4.640885 31 C 3.694735 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583175 4.880841 5.917542 34 H 4.342244 2.648815 1.931197 2.502540 3.100600 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155219 5.767154 5.886470 4.952468 5.664047 37 H 8.594230 6.547933 6.815880 6.306819 7.048571 38 H 10.055286 8.333172 8.554520 8.271951 8.869205 39 H 8.588043 7.286007 6.949568 7.077629 7.224014 40 H 6.829267 5.151180 4.640667 4.617636 4.799020 41 H 3.990296 3.823664 2.730554 3.865593 3.818443 42 H 5.532898 6.119875 5.430001 6.168893 6.061749 43 H 5.036890 5.061328 4.689296 5.087905 5.351957 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056034 4.216841 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028503 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452422 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453493 2.418334 25 C 4.158850 3.753461 2.486646 3.719285 1.397793 26 C 3.869796 6.254684 5.767532 10.306999 6.776828 27 C 4.879857 7.248540 6.572461 10.556400 7.393287 28 C 6.129545 8.535115 7.920947 11.893991 8.770884 29 C 6.575779 8.987953 8.559431 12.933107 9.559751 30 C 5.868211 8.213343 7.964283 12.739841 9.098862 31 C 4.528700 6.855394 6.612105 11.493215 7.768671 32 H 6.751822 7.928886 7.026121 8.816105 7.098804 33 H 5.744776 7.656027 7.228763 11.259741 8.076931 34 H 2.467274 4.218271 3.204007 7.109716 3.804242 35 H 2.119875 4.263836 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743451 2.723896 4.582591 2.157505 38 H 6.860564 5.068652 4.645480 2.670945 3.401847 39 H 6.182570 5.870454 4.631784 2.672999 3.401125 40 H 3.779629 4.020338 2.684836 4.592614 2.146828 41 H 4.903425 7.154517 6.304342 9.804178 6.939060 42 H 7.639337 10.053448 9.635281 13.952134 10.629982 43 H 6.507179 8.765584 8.657461 13.625010 9.866911 44 H 3.397379 5.168235 5.019736 9.875370 6.133307 45 H 2.561049 3.946384 3.543881 8.121170 4.481848 46 H 2.769888 4.798004 4.201682 8.595250 5.103351 47 H 2.685931 4.466487 4.389507 9.436531 5.581854 48 H 3.436698 5.699862 5.407987 10.257086 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040447 9.082093 9.041513 7.941091 6.731916 27 C 8.716770 9.626859 9.388702 8.175442 7.089942 28 C 10.096938 11.008844 10.748984 9.515161 8.452072 29 C 10.847948 11.858883 11.725691 10.547469 9.403872 30 C 10.320644 11.430086 11.458567 10.375101 9.144407 31 C 8.965928 10.097693 10.184761 9.151948 7.891095 32 H 7.860085 8.297135 8.026014 7.273439 6.779113 33 H 9.084958 10.039356 10.093012 9.195327 8.148801 34 H 5.125491 6.013238 5.855766 4.742173 3.559114 35 H 6.797686 8.066534 8.396160 7.543702 6.170769 36 H 2.929160 4.245970 5.260101 5.269075 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281441 9.077265 8.707455 7.441540 6.456940 42 H 11.924982 12.925348 12.764091 11.565608 10.443210 43 H 11.041020 12.202601 12.315042 11.278549 10.015394 44 H 7.088279 8.241834 8.554312 7.783734 6.553581 45 H 5.413162 6.510385 6.809730 6.096580 4.911530 46 H 6.457075 7.444771 7.323643 6.168422 4.938045 47 H 6.777600 7.933573 8.086892 7.122840 5.810634 48 H 7.837587 8.941635 8.944119 7.835844 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481403 7.248879 7.254952 33 H 3.143348 3.631255 4.037482 4.053789 3.611998 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308624 8.323801 9.604948 10.027235 9.208444 37 H 8.336648 9.153031 10.518443 11.155129 10.503806 38 H 10.057347 10.647581 12.031159 12.851046 12.375847 39 H 8.167614 8.218671 9.506728 10.632010 10.600637 40 H 5.917621 6.159592 7.500046 8.501813 8.334700 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319374 3.650646 4.732866 5.439520 5.223033 47 H 4.010417 4.727009 5.639303 5.963913 5.412877 48 H 2.673591 3.195735 3.931868 4.243830 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953904 4.925416 0.000000 35 H 2.823179 7.125535 4.807305 3.501508 0.000000 36 H 7.853484 8.734426 8.586577 5.257768 5.208229 37 H 9.127830 8.318691 9.264365 5.652894 6.806462 38 H 11.028350 9.047146 10.877876 7.035107 8.933796 39 H 9.452478 7.325474 9.465643 5.025003 8.083105 40 H 7.139371 6.424921 7.563163 2.775643 5.630860 41 H 3.363095 5.297700 4.176869 3.177366 4.518861 42 H 3.383894 8.033408 4.818168 6.932242 6.048319 43 H 2.131928 8.044216 4.130806 6.555810 4.557423 44 H 2.788378 5.156168 2.700324 3.637927 2.575057 45 H 4.093896 4.587230 3.794582 2.552581 3.023263 46 H 4.244821 7.389572 6.232604 2.674054 3.059627 47 H 4.434445 8.579524 6.846442 3.908770 2.518378 48 H 3.076385 7.890700 5.746283 3.772772 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317584 0.000000 38 H 4.709904 2.457951 0.000000 39 H 6.280789 4.949933 4.294679 0.000000 40 H 4.741743 4.290299 4.949957 2.472308 0.000000 41 H 8.230452 8.829081 10.120220 7.382074 5.480891 42 H 11.088649 12.237512 13.922608 11.609481 9.521038 43 H 9.711304 11.139997 13.116322 11.557270 9.248407 44 H 6.063992 7.097080 9.046798 8.298574 6.114178 45 H 4.854869 5.511891 7.326685 6.668302 4.602372 46 H 5.806276 6.889206 8.469990 6.394352 4.056842 47 H 5.354090 6.961464 8.863539 7.541164 5.151313 48 H 6.693230 8.111951 9.929906 8.103374 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491637 6.394381 6.056852 4.763875 4.403370 47 H 4.895423 6.878318 5.991855 4.922463 4.823799 48 H 3.557343 5.139909 4.555423 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936435524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000017 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2282 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3348 934. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000033 -0.000000467 -0.000000495 2 9 0.000000120 0.000000084 -0.000000015 3 9 0.000000582 0.000000854 0.000000372 4 8 0.000000137 0.000000209 0.000000048 5 7 -0.000000338 0.000000056 0.000000356 6 7 -0.000000122 0.000000019 0.000000689 7 7 -0.000000405 0.000000177 0.000000889 8 7 0.000000086 -0.000000252 -0.000000236 9 7 -0.000000477 -0.000000419 -0.000000140 10 6 -0.000000347 0.000000390 0.000000554 11 6 0.000000087 0.000000504 0.000000489 12 6 -0.000000241 -0.000000091 0.000000153 13 6 0.000000127 0.000000094 0.000000025 14 6 0.000000154 -0.000000063 -0.000000185 15 6 0.000000389 0.000000092 -0.000000374 16 6 -0.000000210 -0.000000093 -0.000000441 17 6 -0.000000152 -0.000000532 -0.000000508 18 6 -0.000000239 -0.000000430 -0.000000095 19 6 -0.000000051 -0.000000635 0.000000163 20 6 -0.000000206 -0.000000387 -0.000000305 21 6 -0.000000376 -0.000000530 -0.000000370 22 6 -0.000000547 -0.000000504 -0.000000198 23 6 -0.000000434 -0.000000362 -0.000000271 24 6 -0.000000150 -0.000000266 -0.000000330 25 6 -0.000000153 -0.000000251 -0.000000169 26 6 0.000000211 0.000000312 0.000000116 27 6 0.000000385 0.000000493 0.000000175 28 6 0.000000521 0.000000650 0.000000225 29 6 0.000000472 0.000000645 0.000000245 30 6 0.000000361 0.000000444 0.000000123 31 6 0.000000195 0.000000303 0.000000076 32 1 -0.000000433 0.000000241 0.000000848 33 1 -0.000000166 0.000000254 0.000000554 34 1 0.000000061 0.000000060 0.000000046 35 1 0.000000137 -0.000000080 -0.000000267 36 1 -0.000000267 -0.000000697 -0.000000570 37 1 -0.000000438 -0.000000677 -0.000000369 38 1 -0.000000517 -0.000000714 -0.000000246 39 1 -0.000000047 -0.000000175 -0.000000069 40 1 0.000000019 -0.000000129 -0.000000184 41 1 0.000000373 0.000000508 0.000000228 42 1 0.000000580 0.000000771 0.000000287 43 1 0.000000351 0.000000415 0.000000113 44 1 -0.000000168 -0.000000021 0.000000138 45 1 -0.000000220 -0.000000132 0.000000163 46 1 0.000000421 0.000000136 -0.000000340 47 1 0.000000418 -0.000000018 -0.000000559 48 1 0.000000484 0.000000212 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 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 0.000000373 RMS 0.000000077 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= -5.91D-11 DEPred=-3.90D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00294 0.00348 0.00501 0.00787 Eigenvalues --- 0.01004 0.01037 0.01367 0.01516 0.01650 Eigenvalues --- 0.01825 0.01924 0.02018 0.02122 0.02130 Eigenvalues --- 0.02177 0.02191 0.02220 0.02222 0.02226 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02271 Eigenvalues --- 0.02291 0.02293 0.02309 0.02322 0.02338 Eigenvalues --- 0.02514 0.02551 0.02590 0.03314 0.04290 Eigenvalues --- 0.04718 0.04996 0.05115 0.05452 0.05556 Eigenvalues --- 0.05642 0.05983 0.06592 0.06804 0.06959 Eigenvalues --- 0.07251 0.08313 0.09009 0.09504 0.12649 Eigenvalues --- 0.15407 0.15492 0.15859 0.15961 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16042 0.16641 0.17330 0.17611 Eigenvalues --- 0.19089 0.19304 0.21120 0.22030 0.22160 Eigenvalues --- 0.22688 0.23087 0.23209 0.23555 0.23775 Eigenvalues --- 0.24045 0.24654 0.24894 0.24988 0.25054 Eigenvalues --- 0.25129 0.25359 0.25831 0.25898 0.26537 Eigenvalues --- 0.27741 0.29214 0.29562 0.30435 0.31184 Eigenvalues --- 0.32881 0.33870 0.34232 0.34604 0.34662 Eigenvalues --- 0.34727 0.34949 0.35019 0.35265 0.35468 Eigenvalues --- 0.35533 0.35566 0.35589 0.35617 0.35649 Eigenvalues --- 0.35836 0.35970 0.36094 0.36293 0.37586 Eigenvalues --- 0.39589 0.39812 0.40378 0.42425 0.42838 Eigenvalues --- 0.43440 0.44272 0.45854 0.46099 0.46650 Eigenvalues --- 0.47241 0.47289 0.47500 0.47907 0.48275 Eigenvalues --- 0.48467 0.48960 0.50283 0.52114 0.52300 Eigenvalues --- 0.53122 0.53975 0.55560 0.59715 0.61715 Eigenvalues --- 0.66080 0.76015 1.29863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.31121422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11441079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 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2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 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-1.07266 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 D51 -1.06035 0.00000 0.00000 0.00000 0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 0.00000 0.00000 0.00000 1.04927 D54 0.99924 -0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 -0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 -0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 0.00001 0.00001 -1.14490 D58 0.95046 0.00000 0.00000 0.00001 0.00001 0.95046 D59 3.04298 0.00000 0.00000 0.00001 0.00001 3.04299 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98041 D63 2.38019 -0.00000 0.00000 -0.00002 -0.00002 2.38017 D64 -0.79139 -0.00000 0.00000 -0.00002 -0.00002 -0.79140 D65 -1.75137 -0.00000 0.00000 -0.00002 -0.00002 -1.75139 D66 1.36024 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0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.256597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973881 7.928281 6.666800 2 9 0 -2.010752 10.807653 2.820749 3 9 0 2.349044 9.406394 -0.071935 4 8 0 1.087324 8.425788 4.448306 5 7 0 1.127501 11.186795 5.096724 6 7 0 2.119133 10.907714 5.972511 7 7 0 2.735280 12.582052 4.589427 8 7 0 -0.487340 7.382533 6.488932 9 7 0 3.761446 4.252663 11.999745 10 6 0 3.055836 11.767562 5.628276 11 6 0 1.517434 12.184124 4.282652 12 6 0 -0.104822 10.428550 5.106724 13 6 0 -0.056360 9.192571 4.169299 14 6 0 -1.346819 8.332238 4.367477 15 6 0 -1.354382 7.107821 3.441626 16 6 0 -1.471162 7.876915 5.798355 17 6 0 -2.190547 7.235668 8.031533 18 6 0 -0.870969 7.018650 7.765209 19 6 0 2.981955 4.723750 11.286240 20 6 0 0.123618 6.437365 8.684351 21 6 0 -0.112418 6.380446 10.061764 22 6 0 0.818437 5.817907 10.916935 23 6 0 2.013404 5.306380 10.402794 24 6 0 2.264252 5.366543 9.029838 25 6 0 1.324623 5.928261 8.182131 26 6 0 0.058729 9.653790 2.719805 27 6 0 1.168876 9.310366 1.952782 28 6 0 1.266877 9.753475 0.645395 29 6 0 0.295536 10.538321 0.050612 30 6 0 -0.817124 10.888796 0.804691 31 6 0 -0.912047 10.444198 2.109785 32 1 0 4.002352 11.814629 6.147893 33 1 0 0.888584 12.583495 3.500070 34 1 0 0.945330 8.005938 5.317359 35 1 0 -2.208094 8.961234 4.132505 36 1 0 -2.740486 7.011584 8.932619 37 1 0 -1.024744 6.794805 10.475531 38 1 0 0.629713 5.779615 11.983411 39 1 0 3.192065 4.971198 8.633025 40 1 0 1.514327 5.970617 7.116887 41 1 0 1.950876 8.701043 2.384550 42 1 0 0.412456 10.864238 -0.975665 43 1 0 -1.611967 11.500782 0.395475 44 1 0 -0.927165 11.085588 4.823350 45 1 0 -0.254353 10.104957 6.136239 46 1 0 -0.464666 6.500664 3.615426 47 1 0 -2.238503 6.494249 3.627256 48 1 0 -1.365767 7.414802 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900053 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654312 4.233238 4.794383 0.000000 5 N 5.468491 3.895183 5.601521 2.836410 0.000000 6 N 5.941200 5.196111 6.232348 3.089950 1.352118 7 N 7.652947 5.366706 5.653519 4.473277 2.188389 8 N 2.551934 5.244788 7.428732 2.780666 4.361005 9 N 9.344255 12.670444 13.201564 9.032726 10.132697 10 C 7.223303 5.871451 6.210240 4.053989 2.082861 11 C 6.630858 4.059548 5.231615 3.786493 1.345149 12 C 4.112990 3.000329 5.821063 2.421938 1.446947 13 C 4.043250 2.871711 4.880549 1.404925 2.497714 14 C 2.845593 2.993469 5.875508 2.437281 3.847410 15 C 3.701038 3.808552 5.598564 2.951673 5.053428 16 C 1.736376 4.212662 7.168931 2.944443 4.266221 17 C 1.719250 6.320102 9.538665 5.000034 5.935820 18 C 2.540899 6.332720 8.802877 4.100829 5.337427 19 C 8.190252 11.558787 12.301865 8.003253 9.138931 20 C 3.985956 7.618188 9.510005 4.777723 6.036218 21 C 4.702078 8.696904 10.858500 6.093744 7.020685 22 C 6.074455 9.922203 11.660844 6.979721 7.924351 23 C 6.760549 10.195354 11.253564 6.785591 7.969848 24 C 6.291620 9.296996 9.958407 5.633345 7.115962 25 C 4.977293 7.979826 9.015346 4.498378 6.100064 26 C 5.268100 2.371569 3.619470 2.356632 3.023595 27 C 6.426085 3.620120 2.345527 2.648919 3.661567 28 C 7.587667 4.072629 1.343917 4.032012 4.678478 29 C 7.827858 3.614577 2.348014 4.942615 5.155185 30 C 6.912350 2.344317 3.604249 4.792626 4.721433 31 C 5.598874 1.358205 4.058528 3.679693 3.692291 32 H 8.002549 6.945596 6.871629 4.782282 3.124723 33 H 6.827726 3.467166 4.998614 4.269096 2.134750 34 H 4.145749 4.777143 5.742490 0.975546 3.193700 35 H 2.841844 2.273524 6.216349 3.353538 4.124202 36 H 2.455350 7.231709 10.616988 6.063099 6.863512 37 H 4.426097 8.698900 11.377693 6.591539 7.270027 38 H 6.772666 10.779963 12.705943 7.999340 8.769940 39 H 7.115425 9.742488 9.806018 5.820309 7.443218 40 H 4.917218 7.367490 8.011272 3.651235 5.607067 41 H 6.571763 4.508056 2.586576 2.254013 3.769987 42 H 8.859706 4.504208 2.586969 5.985060 6.122846 43 H 7.344868 2.553705 4.504946 5.759097 5.450231 44 H 4.189982 2.293866 6.125117 3.357583 2.075242 45 H 3.523527 3.817224 6.768094 2.732915 2.039727 46 H 4.200611 4.644572 5.473286 2.609304 5.166146 47 H 3.440357 4.394062 6.573446 3.932695 5.958969 48 H 4.593720 3.479818 4.883600 3.355276 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414441 6.405341 0.000000 9 N 9.127674 11.195738 7.630029 0.000000 10 C 1.317289 1.358439 5.702920 9.877612 0.000000 11 C 2.201566 1.317424 5.651731 11.291466 2.085883 12 C 2.434165 3.601575 3.366755 10.030122 3.471991 13 C 3.305460 4.411161 2.973664 10.014700 4.294759 14 C 4.606739 5.896925 2.478147 10.049320 5.724897 15 C 5.736714 6.928924 3.180142 10.371356 6.778249 16 C 4.701732 6.426038 1.299698 8.886655 5.971580 17 C 6.024686 8.043363 2.302630 7.750564 7.337455 18 C 5.222958 7.351331 1.381473 6.858662 6.522151 19 C 8.198877 10.327685 6.489939 1.156987 9.035116 20 C 5.596443 7.832392 2.467079 5.385031 6.807973 21 C 6.495996 8.747330 3.729595 4.825977 7.662550 22 C 7.214241 9.458611 4.874456 3.504821 8.268874 23 C 7.142375 9.340864 5.087479 2.591568 8.101207 24 C 6.330315 8.485440 4.253432 3.507516 7.291796 25 C 5.505327 7.692231 2.874899 4.829069 6.604296 26 C 4.049406 4.385674 4.434311 11.357798 4.680800 27 C 4.428627 4.484356 5.199639 11.543104 4.807045 28 C 5.516953 5.070743 6.545652 12.860912 5.664452 29 C 6.207322 5.543467 7.212757 13.939290 6.343549 30 C 5.943765 5.459938 6.686796 13.796044 6.248122 31 C 4.931891 4.901228 5.360139 12.569325 5.465817 32 H 2.097562 2.150169 6.317999 9.564807 1.080791 33 H 3.230396 2.144058 6.154386 12.243389 3.145152 34 H 3.198022 4.967356 1.952884 8.165284 4.324433 35 H 5.089136 6.144595 3.317535 10.940728 6.149940 36 H 6.896228 8.937418 3.344529 7.700261 8.193617 37 H 6.861280 9.070625 4.065366 5.629683 8.054522 38 H 8.040316 10.265357 5.831505 3.484193 9.062523 39 H 6.593310 8.630437 4.893843 3.489311 7.432204 40 H 5.103950 7.182608 2.528736 5.642979 6.180355 41 H 4.215587 4.531997 4.952708 10.747941 4.598503 42 H 7.154844 6.270298 8.285656 14.942889 7.170459 43 H 6.736183 6.136524 7.440092 14.699247 7.017247 44 H 3.260697 3.963285 4.084143 10.962326 4.120350 45 H 2.510909 4.179299 2.755043 9.206339 3.738935 46 H 5.626186 6.940578 3.005868 9.654550 6.647234 47 H 6.630828 7.919951 3.470563 10.541474 7.735757 48 H 6.094846 6.952465 4.187728 11.337910 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892666 3.919336 2.561358 1.535075 0.000000 16 C 5.457207 2.975916 2.527140 1.506715 2.481797 17 C 7.231214 4.806169 4.827119 3.916587 4.667201 18 C 6.671941 4.391121 4.280197 3.673763 4.351438 19 C 10.336937 8.958759 8.936027 8.923495 9.274998 20 C 7.371765 5.364807 5.292376 4.938434 5.488184 21 C 8.350883 6.398408 6.529344 6.144766 6.774790 22 C 9.221228 7.474557 7.595013 7.342043 7.890835 23 C 9.219842 7.666281 7.631701 7.541350 7.940090 24 C 8.341039 6.828415 6.606706 6.600969 6.881473 25 C 7.374208 5.635073 5.354032 5.240926 5.571430 26 C 3.312537 2.514833 1.525451 2.537102 2.999978 27 C 3.715948 3.580502 2.535355 3.621631 3.665337 28 C 4.381834 4.716008 3.805715 4.764999 4.657187 29 C 4.702325 5.073126 4.347236 5.118541 5.097994 30 C 4.384547 4.384825 3.844025 4.417014 4.640889 31 C 3.694735 3.103788 2.557414 3.121950 3.619513 32 H 3.128972 4.458040 5.221414 6.626505 7.627092 33 H 1.080455 2.865655 3.583177 4.880842 5.917544 34 H 4.342254 2.648818 1.931198 2.502538 3.100591 35 H 4.928400 2.743333 2.164447 1.092082 2.154363 36 H 8.155197 5.767136 5.886464 4.952470 5.664058 37 H 8.594136 6.547859 6.815836 6.306803 7.048579 38 H 10.055221 8.333124 8.554491 8.271941 8.869208 39 H 8.588157 7.286080 6.949612 7.077638 7.223986 40 H 6.829390 5.151268 4.640724 4.617647 4.798986 41 H 3.990303 3.823664 2.730554 3.865594 3.818442 42 H 5.532899 6.119873 5.430001 6.168893 6.061752 43 H 5.036888 5.061327 4.689296 5.087904 5.351961 44 H 2.734081 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089484 2.177270 2.732130 4.177778 46 H 6.056041 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172838 1.092061 48 H 5.884251 4.246037 2.832830 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607392 5.701689 0.000000 20 C 3.597861 2.533538 1.473743 4.228049 0.000000 21 C 4.718290 3.028508 2.501373 3.717409 1.398649 22 C 5.973412 4.403359 3.772168 2.452423 2.418870 23 C 6.320657 5.197906 4.267122 1.434583 2.793468 24 C 5.540557 4.933100 3.762759 2.453494 2.418333 25 C 4.158853 3.753453 2.486644 3.719286 1.397793 26 C 3.869795 6.254679 5.767530 10.307005 6.776829 27 C 4.879857 7.248539 6.572461 10.556408 7.393289 28 C 6.129545 8.535114 7.920947 11.893999 8.770886 29 C 6.575778 8.987950 8.559430 12.933114 9.559752 30 C 5.868209 8.213336 7.964280 12.739846 9.098862 31 C 4.528697 6.855387 6.612101 11.493220 7.768669 32 H 6.751823 7.928870 7.026121 8.816144 7.098814 33 H 5.744772 7.656009 7.228758 11.259762 8.076934 34 H 2.467273 4.218267 3.204005 7.109721 3.804243 35 H 2.119875 4.263837 4.331059 9.801470 5.703166 36 H 3.490501 1.079167 2.204084 6.596973 2.931630 37 H 4.821435 2.743462 2.723894 4.582593 2.157504 38 H 6.860559 5.068658 4.645479 2.670944 3.401847 39 H 6.182575 5.870445 4.631783 2.672999 3.401124 40 H 3.779635 4.020326 2.684834 4.592615 2.146827 41 H 4.903427 7.154518 6.304344 9.804186 6.939064 42 H 7.639336 10.053445 9.635279 13.952141 10.629983 43 H 6.507176 8.765577 8.657457 13.625015 9.866910 44 H 3.397374 5.168216 5.019729 9.875381 6.133307 45 H 2.561046 3.946366 3.543874 8.121181 4.481848 46 H 2.769888 4.798010 4.201678 8.595232 5.103341 47 H 2.685935 4.466504 4.389510 9.436519 5.581851 48 H 3.436699 5.699870 5.407985 10.257072 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040425 9.082076 9.041517 7.941117 6.731944 27 C 8.716751 9.626844 9.388707 8.175470 7.089971 28 C 10.096920 11.008830 10.748989 9.515188 8.452100 29 C 10.847927 11.858867 11.725696 10.547494 9.403898 30 C 10.320622 11.430069 11.458571 10.375125 9.144432 31 C 8.965905 10.097675 10.184764 9.151971 7.891119 32 H 7.860030 8.297093 8.026045 7.273542 6.779210 33 H 9.084914 10.039323 10.093028 9.195390 8.148863 34 H 5.125469 6.013221 5.855769 4.742200 3.559147 35 H 6.797679 8.066529 8.396161 7.543710 6.170777 36 H 2.929171 4.245975 5.260095 5.269062 4.273398 37 H 1.084082 2.132248 3.383939 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281424 9.077252 8.707461 7.441569 6.456971 42 H 11.924962 12.925332 12.764095 11.565634 10.443235 43 H 11.040997 12.202584 12.315045 11.278572 10.015416 44 H 7.088241 8.241806 8.554319 7.783775 6.553624 45 H 5.413120 6.510355 6.809739 6.096626 4.911581 46 H 6.457074 7.444767 7.323627 6.168394 4.938016 47 H 6.777616 7.933583 8.086882 7.122809 5.810602 48 H 7.837585 8.941631 8.944106 7.835824 6.553221 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481408 7.248881 7.254952 33 H 3.143350 3.631258 4.037485 4.053789 3.611996 34 H 3.201370 3.615507 4.998453 5.879951 5.637490 35 H 2.759319 4.034478 4.986282 5.041550 4.089577 36 H 7.308619 8.323799 9.604947 10.027231 9.208437 37 H 8.336606 9.152993 10.518404 11.155089 10.503763 38 H 10.057318 10.647555 12.031132 12.851018 12.375817 39 H 8.167658 8.218718 9.506774 10.632054 10.600679 40 H 5.917673 6.159646 7.500097 8.501860 8.334745 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957169 4.024979 45 H 3.460288 4.489796 5.708507 6.125769 5.418167 46 H 3.319380 3.650654 4.732875 5.439530 5.223042 47 H 4.010416 4.727008 5.639303 5.963913 5.412877 48 H 2.673589 3.195730 3.931866 4.243831 3.859680 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953917 4.925423 0.000000 35 H 2.823175 7.125538 4.807304 3.501507 0.000000 36 H 7.853476 8.734403 8.586555 5.257764 5.208231 37 H 9.127786 8.318580 9.264276 5.652855 6.806447 38 H 11.028320 9.047063 10.877816 7.035081 8.933788 39 H 9.452519 7.325640 9.465745 5.025048 8.083118 40 H 7.139417 6.425083 7.563271 2.775714 5.630874 41 H 3.363095 5.297709 4.176875 3.177368 4.518858 42 H 3.383894 8.033410 4.818168 6.932243 6.048314 43 H 2.131928 8.044214 4.130803 6.555810 4.557418 44 H 2.788376 5.156166 2.700322 3.637929 2.575059 45 H 4.093895 4.587227 3.794581 2.552584 3.023269 46 H 4.244828 7.389578 6.232610 2.674045 3.059627 47 H 4.434444 8.579529 6.846442 3.908765 2.518375 48 H 3.076388 7.890700 5.746284 3.772761 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317615 0.000000 38 H 4.709917 2.457954 0.000000 39 H 6.280771 4.949934 4.294679 0.000000 40 H 4.741721 4.290298 4.949957 2.472311 0.000000 41 H 8.230453 8.829045 10.120195 7.382123 5.480950 42 H 11.088646 12.237472 13.922580 11.609525 9.521084 43 H 9.711296 11.139954 13.116292 11.557310 9.248449 44 H 6.063970 7.097006 9.046750 8.298641 6.114255 45 H 4.854848 5.511811 7.326634 6.668374 4.602462 46 H 5.806284 6.889213 8.469991 6.394314 4.056796 47 H 5.354110 6.961495 8.863559 7.541119 5.151257 48 H 6.693240 8.111954 9.929906 8.103348 5.716779 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955850 4.499712 0.000000 45 H 4.572656 7.183336 6.061997 1.771438 0.000000 46 H 3.491643 6.394391 6.056861 4.763876 4.403369 47 H 4.895422 6.878318 5.991855 4.922463 4.823801 48 H 3.557335 5.139911 4.555429 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933718740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000027 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000390 -0.000000362 -0.000000389 2 9 0.000000097 0.000000136 -0.000000118 3 9 0.000000759 0.000000775 0.000000238 4 8 0.000000446 0.000000127 0.000000039 5 7 -0.000000248 0.000000511 0.000000491 6 7 -0.000000226 0.000000066 0.000000456 7 7 0.000000014 0.000000410 0.000000670 8 7 -0.000000246 -0.000000030 -0.000000419 9 7 -0.000000461 -0.000000444 -0.000000125 10 6 -0.000000328 0.000000236 0.000000839 11 6 -0.000000649 -0.000000270 0.000000619 12 6 0.000000055 0.000000078 0.000000038 13 6 -0.000000290 0.000000111 0.000000190 14 6 0.000000209 0.000000171 -0.000000279 15 6 0.000000131 0.000000027 -0.000000378 16 6 0.000000378 -0.000000501 -0.000000094 17 6 -0.000000207 -0.000000518 -0.000000586 18 6 -0.000000057 -0.000000410 -0.000000314 19 6 -0.000000334 -0.000000428 -0.000000111 20 6 -0.000000242 -0.000000353 -0.000000355 21 6 -0.000000402 -0.000000687 -0.000000185 22 6 -0.000000646 -0.000000526 -0.000000249 23 6 -0.000000212 -0.000000501 -0.000000142 24 6 -0.000000170 -0.000000191 -0.000000263 25 6 0.000000108 -0.000000192 -0.000000257 26 6 0.000000352 0.000000257 0.000000083 27 6 0.000000416 0.000000428 0.000000247 28 6 0.000000240 0.000000758 0.000000454 29 6 0.000000518 0.000000607 0.000000130 30 6 0.000000362 0.000000446 0.000000206 31 6 0.000000222 0.000000334 -0.000000012 32 1 -0.000000340 0.000000267 0.000000851 33 1 -0.000000065 0.000000399 0.000000590 34 1 0.000000098 0.000000090 -0.000000032 35 1 0.000000096 -0.000000101 -0.000000171 36 1 -0.000000335 -0.000000666 -0.000000582 37 1 -0.000000429 -0.000000821 -0.000000308 38 1 -0.000000609 -0.000000776 -0.000000249 39 1 0.000000016 -0.000000080 -0.000000105 40 1 0.000000109 -0.000000091 -0.000000064 41 1 0.000000355 0.000000525 0.000000241 42 1 0.000000567 0.000000773 0.000000312 43 1 0.000000324 0.000000432 0.000000133 44 1 -0.000000155 -0.000000118 0.000000227 45 1 -0.000000292 -0.000000158 0.000000033 46 1 0.000000487 0.000000135 -0.000000318 47 1 0.000000492 -0.000000009 -0.000000584 48 1 0.000000483 0.000000133 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000363 RMS 0.000000099 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= 7.09D-11 DEPred=-4.26D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00263 0.00336 0.00370 0.00787 Eigenvalues --- 0.00983 0.01034 0.01341 0.01592 0.01667 Eigenvalues --- 0.01825 0.01924 0.02013 0.02123 0.02131 Eigenvalues --- 0.02177 0.02190 0.02216 0.02222 0.02227 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02296 0.02308 0.02332 0.02345 Eigenvalues --- 0.02516 0.02563 0.02594 0.03314 0.04365 Eigenvalues --- 0.04729 0.05124 0.05186 0.05479 0.05592 Eigenvalues --- 0.05657 0.05977 0.06646 0.06895 0.06963 Eigenvalues --- 0.07282 0.08316 0.09026 0.09562 0.12711 Eigenvalues --- 0.15478 0.15627 0.15857 0.15980 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16042 0.16623 0.17539 0.17581 Eigenvalues --- 0.19254 0.19385 0.21106 0.22037 0.22292 Eigenvalues --- 0.22921 0.23062 0.23311 0.23576 0.23907 Eigenvalues --- 0.24112 0.24654 0.24934 0.24990 0.25065 Eigenvalues --- 0.25126 0.25427 0.25853 0.26232 0.26768 Eigenvalues --- 0.28060 0.29355 0.29570 0.30498 0.31202 Eigenvalues --- 0.32917 0.34206 0.34352 0.34612 0.34726 Eigenvalues --- 0.34752 0.34974 0.35079 0.35307 0.35474 Eigenvalues --- 0.35534 0.35570 0.35592 0.35627 0.35659 Eigenvalues --- 0.35851 0.36006 0.36106 0.36389 0.37799 Eigenvalues --- 0.39685 0.39941 0.40640 0.42514 0.42841 Eigenvalues --- 0.43446 0.44382 0.46097 0.46365 0.46652 Eigenvalues --- 0.47281 0.47345 0.47538 0.47962 0.48332 Eigenvalues --- 0.48516 0.49130 0.50520 0.52161 0.52315 Eigenvalues --- 0.53154 0.53974 0.55630 0.59758 0.61708 Eigenvalues --- 0.66531 0.76200 1.30183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.32108630D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42693 0.57307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 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1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 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-0.87996 D7 -2.97661 0.00000 -0.00000 0.00000 -0.00000 -2.97661 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11377 -0.00000 -0.00000 -0.00000 -0.00000 3.11377 D10 -0.00324 0.00000 -0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D12 -3.11146 0.00000 0.00000 0.00000 0.00001 -3.11146 D13 0.03727 0.00000 0.00001 0.00000 0.00001 0.03727 D14 -1.57843 0.00000 0.00000 0.00000 0.00000 -1.57842 D15 2.56202 0.00000 0.00000 0.00000 0.00000 2.56202 D16 0.52063 0.00000 0.00000 0.00000 0.00000 0.52063 D17 1.52652 -0.00000 -0.00000 -0.00000 -0.00000 1.52652 D18 -0.61622 -0.00000 -0.00000 -0.00000 -0.00000 -0.61622 D19 -2.65761 -0.00000 -0.00000 0.00000 -0.00000 -2.65761 D20 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D21 3.13426 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D22 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 -0.00000 -0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 -0.00000 0.00000 0.00000 0.00000 0.00284 D25 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0.00000 -0.00000 0.00000 -0.01147 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11134 D81 -3.13025 -0.00000 -0.00000 0.00000 -0.00000 -3.13025 D82 0.00461 0.00000 -0.00000 0.00000 -0.00000 0.00461 D83 0.00838 -0.00000 -0.00000 0.00000 -0.00000 0.00838 D84 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D85 0.00651 0.00000 -0.00000 -0.00000 -0.00000 0.00651 D86 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11650 -0.00000 -0.00000 -0.00000 -0.00000 -3.11650 D88 0.01586 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D91 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00785 D92 -3.13074 -0.00000 -0.00000 -0.00000 -0.00000 -3.13074 D93 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 -0.00000 0.00000 -0.00470 D96 3.13956 -0.00000 -0.00000 0.00000 -0.00000 3.13956 D97 -0.00039 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.724269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928277 6.666801 2 9 0 -2.010749 10.807660 2.820749 3 9 0 2.349038 9.406381 -0.071937 4 8 0 1.087321 8.425785 4.448305 5 7 0 1.127509 11.186792 5.096723 6 7 0 2.119142 10.907706 5.972507 7 7 0 2.735295 12.582037 4.589417 8 7 0 -0.487342 7.382540 6.488935 9 7 0 3.761451 4.252675 11.999746 10 6 0 3.055849 11.767548 5.628267 11 6 0 1.517445 12.184116 4.282647 12 6 0 -0.104817 10.428552 5.106724 13 6 0 -0.056362 9.192572 4.169300 14 6 0 -1.346824 8.332244 4.367480 15 6 0 -1.354395 7.107827 3.441628 16 6 0 -1.471165 7.876920 5.798358 17 6 0 -2.190551 7.235662 8.031533 18 6 0 -0.870972 7.018651 7.765211 19 6 0 2.981960 4.723759 11.286241 20 6 0 0.123616 6.437367 8.684353 21 6 0 -0.112438 6.380408 10.061761 22 6 0 0.818419 5.817872 10.916932 23 6 0 2.013407 5.306388 10.402795 24 6 0 2.264272 5.366589 9.029844 25 6 0 1.324642 5.928304 8.182138 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168872 9.310360 1.952781 28 6 0 1.266873 9.753468 0.645394 29 6 0 0.295535 10.538317 0.050610 30 6 0 -0.817124 10.888797 0.804690 31 6 0 -0.912046 10.444200 2.109785 32 1 0 4.002367 11.814610 6.147881 33 1 0 0.888596 12.583491 3.500066 34 1 0 0.945327 8.005938 5.317360 35 1 0 -2.208097 8.961244 4.132512 36 1 0 -2.740492 7.011576 8.932617 37 1 0 -1.024779 6.794733 10.475527 38 1 0 0.629680 5.779549 11.983404 39 1 0 3.192100 4.971277 8.633035 40 1 0 1.514360 5.970690 7.116898 41 1 0 1.950871 8.701035 2.384549 42 1 0 0.412455 10.864232 -0.975666 43 1 0 -1.611964 11.500785 0.395475 44 1 0 -0.927158 11.085593 4.823351 45 1 0 -0.254349 10.104959 6.136240 46 1 0 -0.464679 6.500668 3.615424 47 1 0 -2.238516 6.494258 3.627263 48 1 0 -1.365783 7.414809 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900061 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233238 4.794381 0.000000 5 N 5.468501 3.895184 5.601522 2.836410 0.000000 6 N 5.941210 5.196113 6.232347 3.089948 1.352118 7 N 7.652958 5.366706 5.653513 4.473272 2.188389 8 N 2.551934 5.244789 7.428731 2.780665 4.361002 9 N 9.344256 12.670443 13.201559 9.032724 10.132688 10 C 7.223313 5.871453 6.210235 4.053985 2.082861 11 C 6.630869 4.059548 5.231612 3.786490 1.345149 12 C 4.113000 3.000330 5.821063 2.421938 1.446947 13 C 4.043254 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701031 3.808551 5.598563 2.951675 5.053428 16 C 1.736377 4.212665 7.168931 2.944443 4.266222 17 C 1.719250 6.320108 9.538665 5.000036 5.935828 18 C 2.540900 6.332724 8.802876 4.100830 5.337430 19 C 8.190254 11.558787 12.301860 8.003251 9.138923 20 C 3.985956 7.618191 9.510003 4.777723 6.036218 21 C 4.702078 8.696919 10.858510 6.093758 7.020712 22 C 6.074455 9.922216 11.660851 6.979732 7.924372 23 C 6.760551 10.195355 11.253560 6.785590 7.969842 24 C 6.291623 9.296985 9.958390 5.633329 7.115929 25 C 4.977296 7.979815 9.015330 4.498360 6.100028 26 C 5.268103 2.371569 3.619470 2.356631 3.023596 27 C 6.426086 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032011 4.678479 29 C 7.827861 3.614576 2.348014 4.942614 5.155187 30 C 6.912355 2.344316 3.604249 4.792626 4.721434 31 C 5.598879 1.358205 4.058528 3.679693 3.692292 32 H 8.002560 6.945597 6.871623 4.782278 3.124723 33 H 6.827737 3.467167 4.998613 4.269094 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193697 35 H 2.841844 2.273526 6.216351 3.353538 4.124201 36 H 2.455348 7.231716 10.616987 6.063101 6.863523 37 H 4.426096 8.698928 11.377713 6.591563 7.270080 38 H 6.772665 10.779982 12.705958 7.999357 8.769976 39 H 7.115428 9.742468 9.805991 5.820283 7.443163 40 H 4.917223 7.367467 8.011243 3.651197 5.607003 41 H 6.571763 4.508057 2.586576 2.254011 3.769986 42 H 8.859709 4.504208 2.586969 5.985059 6.122847 43 H 7.344874 2.553704 4.504946 5.759096 5.450232 44 H 4.189994 2.293868 6.125117 3.357583 2.075242 45 H 3.523538 3.817225 6.768094 2.732916 2.039728 46 H 4.200606 4.644569 5.473281 2.609305 5.166146 47 H 3.440345 4.394062 6.573446 3.932696 5.958969 48 H 4.593713 3.479815 4.883603 3.355280 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414437 6.405337 0.000000 9 N 9.127663 11.195725 7.630029 0.000000 10 C 1.317289 1.358439 5.702916 9.877598 0.000000 11 C 2.201566 1.317425 5.651727 11.291455 2.085883 12 C 2.434166 3.601575 3.366753 10.030117 3.471992 13 C 3.305459 4.411159 2.973663 10.014698 4.294757 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736714 6.928922 3.180146 10.371363 6.778247 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024695 8.043373 2.302629 7.750566 7.337465 18 C 5.222961 7.351334 1.381473 6.858663 6.522153 19 C 8.198867 10.327673 6.489939 1.156987 9.035103 20 C 5.596441 7.832390 2.467079 5.385031 6.807971 21 C 6.496027 8.747362 3.729599 4.825977 7.662584 22 C 7.214266 9.458636 4.874459 3.504821 8.268901 23 C 7.142367 9.340855 5.087480 2.591568 8.101197 24 C 6.330273 8.485396 4.253429 3.507516 7.291749 25 C 5.505283 7.692188 2.874895 4.829069 6.604249 26 C 4.049406 4.385670 4.434310 11.357795 4.680797 27 C 4.428626 4.484350 5.199638 11.543100 4.807041 28 C 5.516952 5.070738 6.545651 12.860908 5.664448 29 C 6.207322 5.543463 7.212756 13.939287 6.343547 30 C 5.943765 5.459936 6.686796 13.796041 6.248121 31 C 4.931892 4.901226 5.360139 12.569324 5.465816 32 H 2.097562 2.150169 6.317994 9.564791 1.080791 33 H 3.230396 2.144058 6.154383 12.243380 3.145152 34 H 3.198018 4.967350 1.952884 8.165282 4.324427 35 H 5.089135 6.144594 3.317534 10.940727 6.149939 36 H 6.896239 8.937431 3.344529 7.700265 8.193629 37 H 6.861339 9.070686 4.065374 5.629681 8.054585 38 H 8.040359 10.265403 5.831510 3.484193 9.062571 39 H 6.593242 8.630364 4.893838 3.489311 7.432126 40 H 5.103873 7.182531 2.528728 5.642979 6.180273 41 H 4.215585 4.531991 4.952706 10.747936 4.598498 42 H 7.154844 6.270295 8.285656 14.942885 7.170457 43 H 6.736184 6.136523 7.440092 14.699245 7.017246 44 H 3.260697 3.963286 4.084141 10.962321 4.120351 45 H 2.510910 4.179300 2.755040 9.206335 3.738937 46 H 5.626185 6.940573 3.005874 9.654559 6.647231 47 H 6.630828 7.919949 3.470565 10.541479 7.735755 48 H 6.094848 6.952464 4.187732 11.337918 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975918 2.527140 1.506715 2.481796 17 C 7.231223 4.806177 4.827122 3.916586 4.667197 18 C 6.671944 4.391124 4.280199 3.673763 4.351439 19 C 10.336927 8.958754 8.936025 8.923496 9.275004 20 C 7.371764 5.364808 5.292377 4.938435 5.488187 21 C 8.350911 6.398431 6.529358 6.144771 6.774789 22 C 9.221250 7.474574 7.595024 7.342047 7.890835 23 C 9.219835 7.666277 7.631699 7.541351 7.940096 24 C 8.341002 6.828391 6.606692 6.600967 6.881484 25 C 7.374171 5.635047 5.354016 5.240922 5.571440 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621631 3.665337 28 C 4.381831 4.716009 3.805715 4.764999 4.657187 29 C 4.702324 5.073127 4.347236 5.118541 5.097993 30 C 4.384546 4.384826 3.844026 4.417015 4.640887 31 C 3.694734 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221412 6.626503 7.627090 33 H 1.080455 2.865655 3.583176 4.880841 5.917543 34 H 4.342249 2.648817 1.931197 2.502539 3.100596 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155209 5.767145 5.886467 4.952469 5.664052 37 H 8.594191 6.547901 6.815861 6.306812 7.048575 38 H 10.055261 8.333153 8.554508 8.271947 8.869206 39 H 8.588097 7.286041 6.949588 7.077633 7.224000 40 H 6.829323 5.151220 4.640692 4.617640 4.799004 41 H 3.990299 3.823664 2.730554 3.865593 3.818443 42 H 5.532898 6.119874 5.430001 6.168893 6.061751 43 H 5.036889 5.061328 4.689296 5.087905 5.351959 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028505 2.501374 3.717409 1.398650 22 C 5.973414 4.403358 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158851 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254682 5.767531 10.307003 6.776829 27 C 4.879857 7.248539 6.572461 10.556404 7.393288 28 C 6.129545 8.535114 7.920947 11.893995 8.770884 29 C 6.575779 8.987952 8.559431 12.933110 9.559751 30 C 5.868210 8.213340 7.964282 12.739844 9.098863 31 C 4.528699 6.855391 6.612104 11.493218 7.768671 32 H 6.751823 7.928880 7.026123 8.816129 7.098812 33 H 5.744774 7.656018 7.228761 11.259754 8.076933 34 H 2.467274 4.218269 3.204007 7.109719 3.804243 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821441 2.743456 2.723895 4.582592 2.157505 38 H 6.860562 5.068654 4.645480 2.670945 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401125 40 H 3.779631 4.020333 2.684835 4.592615 2.146828 41 H 4.903426 7.154517 6.304343 9.804182 6.939062 42 H 7.639336 10.053447 9.635280 13.952137 10.629983 43 H 6.507178 8.765581 8.657459 13.625013 9.866911 44 H 3.397376 5.168226 5.019732 9.875377 6.133307 45 H 2.561048 3.946376 3.543878 8.121177 4.481849 46 H 2.769888 4.798007 4.201680 8.595241 5.103346 47 H 2.685933 4.466495 4.389508 9.436524 5.581852 48 H 3.436699 5.699866 5.407986 10.257079 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040438 9.082086 9.041516 7.941103 6.731928 27 C 8.716762 9.626853 9.388705 8.175455 7.089955 28 C 10.096930 11.008838 10.748986 9.515173 8.452084 29 C 10.847939 11.858877 11.725694 10.547480 9.403883 30 C 10.320635 11.430079 11.458569 10.375111 9.144418 31 C 8.965919 10.097686 10.184763 9.151959 7.891106 32 H 7.860065 8.297122 8.026033 7.273490 6.779160 33 H 9.084940 10.039344 10.093022 9.195358 8.148831 34 H 5.125482 6.013231 5.855768 4.742185 3.559129 35 H 6.797683 8.066532 8.396161 7.543705 6.170773 36 H 2.929165 4.245972 5.260099 5.269070 4.273406 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141651 1.082833 41 H 8.281433 9.077259 8.707457 7.441552 6.456953 42 H 11.924974 12.925342 12.764093 11.565619 10.443220 43 H 11.041011 12.202595 12.315045 11.278559 10.015404 44 H 7.088263 8.241823 8.554316 7.783753 6.553600 45 H 5.413145 6.510374 6.809736 6.096602 4.911554 46 H 6.457074 7.444768 7.323635 6.168408 4.938031 47 H 6.777606 7.933576 8.086886 7.122824 5.810618 48 H 7.837586 8.941632 8.944113 7.835834 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481403 7.248878 7.254950 33 H 3.143349 3.631257 4.037484 4.053789 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089580 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336630 9.153015 10.518426 11.155112 10.503788 38 H 10.057335 10.647570 12.031147 12.851034 12.375835 39 H 8.167634 8.218692 9.506748 10.632029 10.600656 40 H 5.917644 6.159615 7.500068 8.501833 8.334720 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319376 3.650650 4.732870 5.439525 5.223037 47 H 4.010417 4.727009 5.639304 5.963914 5.412877 48 H 2.673591 3.195733 3.931868 4.243831 3.859678 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953911 4.925420 0.000000 35 H 2.823177 7.125536 4.807303 3.501508 0.000000 36 H 7.853481 8.734416 8.586566 5.257766 5.208230 37 H 9.127812 8.318646 9.264328 5.652878 6.806456 38 H 11.028338 9.047115 10.877853 7.035097 8.933793 39 H 9.452497 7.325553 9.465691 5.025023 8.083110 40 H 7.139392 6.424995 7.563212 2.775674 5.630866 41 H 3.363095 5.297702 4.176873 3.177366 4.518860 42 H 3.383894 8.033406 4.818168 6.932242 6.048317 43 H 2.131928 8.044213 4.130804 6.555810 4.557421 44 H 2.788378 5.156167 2.700323 3.637928 2.575057 45 H 4.093896 4.587229 3.794582 2.552583 3.023266 46 H 4.244824 7.389575 6.232607 2.674050 3.059627 47 H 4.434445 8.579526 6.846442 3.908768 2.518377 48 H 3.076386 7.890700 5.746284 3.772767 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317598 0.000000 38 H 4.709910 2.457952 0.000000 39 H 6.280782 4.949934 4.294679 0.000000 40 H 4.741734 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829066 10.120209 7.382095 5.480917 42 H 11.088648 12.237495 13.922596 11.609500 9.521058 43 H 9.711301 11.139980 13.116310 11.557288 9.248425 44 H 6.063980 7.097048 9.046778 8.298605 6.114212 45 H 4.854859 5.511857 7.326664 6.668335 4.602413 46 H 5.806280 6.889209 8.469990 6.394333 4.056820 47 H 5.354100 6.961477 8.863546 7.541142 5.151287 48 H 6.693235 8.111952 9.929905 8.103362 5.716795 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499714 0.000000 45 H 4.572655 7.183337 6.061998 1.771437 0.000000 46 H 3.491640 6.394385 6.056856 4.763875 4.403370 47 H 4.895423 6.878319 5.991855 4.922463 4.823800 48 H 3.557341 5.139910 4.555426 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934322997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000017 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2953 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000205 -0.000000413 -0.000000495 2 9 0.000000136 0.000000097 -0.000000052 3 9 0.000000637 0.000000825 0.000000321 4 8 0.000000194 0.000000168 0.000000078 5 7 -0.000000174 0.000000252 0.000000451 6 7 -0.000000287 0.000000112 0.000000458 7 7 -0.000000192 0.000000405 0.000000687 8 7 -0.000000121 -0.000000192 -0.000000154 9 7 -0.000000377 -0.000000474 -0.000000054 10 6 -0.000000337 0.000000147 0.000000824 11 6 -0.000000387 0.000000067 0.000000593 12 6 -0.000000083 0.000000013 0.000000132 13 6 0.000000020 0.000000158 0.000000060 14 6 0.000000192 0.000000025 -0.000000250 15 6 0.000000324 0.000000059 -0.000000389 16 6 0.000000096 -0.000000271 -0.000000258 17 6 -0.000000055 -0.000000566 -0.000000519 18 6 -0.000000093 -0.000000403 -0.000000301 19 6 -0.000000437 -0.000000404 -0.000000180 20 6 -0.000000218 -0.000000375 -0.000000383 21 6 -0.000000351 -0.000000644 -0.000000352 22 6 -0.000000443 -0.000000617 -0.000000249 23 6 -0.000000298 -0.000000433 -0.000000198 24 6 -0.000000193 -0.000000195 -0.000000176 25 6 -0.000000068 -0.000000203 -0.000000115 26 6 0.000000273 0.000000280 0.000000082 27 6 0.000000356 0.000000476 0.000000233 28 6 0.000000445 0.000000663 0.000000324 29 6 0.000000493 0.000000638 0.000000183 30 6 0.000000342 0.000000452 0.000000169 31 6 0.000000218 0.000000290 0.000000097 32 1 -0.000000357 0.000000272 0.000000848 33 1 -0.000000099 0.000000316 0.000000571 34 1 0.000000077 0.000000079 -0.000000005 35 1 0.000000104 -0.000000073 -0.000000244 36 1 -0.000000317 -0.000000689 -0.000000557 37 1 -0.000000469 -0.000000738 -0.000000338 38 1 -0.000000563 -0.000000752 -0.000000287 39 1 -0.000000058 -0.000000096 -0.000000062 40 1 0.000000055 -0.000000092 -0.000000112 41 1 0.000000354 0.000000526 0.000000217 42 1 0.000000576 0.000000774 0.000000285 43 1 0.000000340 0.000000425 0.000000114 44 1 -0.000000152 -0.000000065 0.000000168 45 1 -0.000000241 -0.000000137 0.000000078 46 1 0.000000427 0.000000151 -0.000000334 47 1 0.000000429 -0.000000022 -0.000000561 48 1 0.000000482 0.000000185 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 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 0.000000127 RMS 0.000000036 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= 2.27D-12 DEPred=-5.72D-11 R=-3.97D-02 Trust test=-3.97D-02 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00268 0.00331 0.00378 0.00788 Eigenvalues --- 0.00986 0.01036 0.01348 0.01555 0.01653 Eigenvalues --- 0.01825 0.01924 0.02018 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02222 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02269 Eigenvalues --- 0.02288 0.02294 0.02308 0.02327 0.02339 Eigenvalues --- 0.02514 0.02562 0.02591 0.03320 0.04310 Eigenvalues --- 0.04717 0.05032 0.05116 0.05452 0.05565 Eigenvalues --- 0.05646 0.05978 0.06602 0.06822 0.06961 Eigenvalues --- 0.07235 0.08312 0.09024 0.09530 0.12674 Eigenvalues --- 0.15433 0.15558 0.15858 0.15962 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16042 0.16627 0.17363 0.17624 Eigenvalues --- 0.19138 0.19342 0.21100 0.22032 0.22235 Eigenvalues --- 0.22754 0.23078 0.23221 0.23566 0.23800 Eigenvalues --- 0.24074 0.24655 0.24904 0.24988 0.25057 Eigenvalues --- 0.25129 0.25387 0.25837 0.26018 0.26642 Eigenvalues --- 0.27781 0.29234 0.29568 0.30447 0.31189 Eigenvalues --- 0.32905 0.34021 0.34263 0.34608 0.34675 Eigenvalues --- 0.34728 0.34956 0.35037 0.35276 0.35468 Eigenvalues --- 0.35534 0.35567 0.35589 0.35613 0.35653 Eigenvalues --- 0.35842 0.35977 0.36095 0.36331 0.37637 Eigenvalues --- 0.39598 0.39836 0.40478 0.42455 0.42840 Eigenvalues --- 0.43441 0.44372 0.45921 0.46100 0.46649 Eigenvalues --- 0.47251 0.47287 0.47499 0.47910 0.48291 Eigenvalues --- 0.48462 0.48963 0.50329 0.52124 0.52318 Eigenvalues --- 0.53132 0.53977 0.55590 0.59706 0.61806 Eigenvalues --- 0.66277 0.77296 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.98919845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14080363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 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A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 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0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.591181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928268 6.666800 2 9 0 -2.010745 10.807672 2.820753 3 9 0 2.349028 9.406363 -0.071942 4 8 0 1.087316 8.425779 4.448302 5 7 0 1.127520 11.186786 5.096722 6 7 0 2.119155 10.907691 5.972502 7 7 0 2.735318 12.582013 4.589404 8 7 0 -0.487347 7.382548 6.488940 9 7 0 3.761461 4.252699 11.999750 10 6 0 3.055869 11.767524 5.628254 11 6 0 1.517462 12.184103 4.282641 12 6 0 -0.104810 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169301 14 6 0 -1.346830 8.332252 4.367485 15 6 0 -1.354413 7.107837 3.441630 16 6 0 -1.471169 7.876924 5.798361 17 6 0 -2.190559 7.235652 8.031531 18 6 0 -0.870977 7.018650 7.765213 19 6 0 2.981967 4.723779 11.286244 20 6 0 0.123614 6.437370 8.684354 21 6 0 -0.112467 6.380355 10.061757 22 6 0 0.818393 5.817825 10.916928 23 6 0 2.013411 5.306401 10.402798 24 6 0 2.264301 5.366658 9.029854 25 6 0 1.324668 5.928367 8.182148 26 6 0 0.058725 9.653788 2.719806 27 6 0 1.168866 9.310352 1.952780 28 6 0 1.266867 9.753458 0.645392 29 6 0 0.295533 10.538312 0.050610 30 6 0 -0.817122 10.888800 0.804692 31 6 0 -0.912045 10.444205 2.109787 32 1 0 4.002390 11.814577 6.147863 33 1 0 0.888613 12.583483 3.500063 34 1 0 0.945324 8.005936 5.317359 35 1 0 -2.208100 8.961258 4.132522 36 1 0 -2.740501 7.011561 8.932612 37 1 0 -1.024832 6.794630 10.475519 38 1 0 0.629634 5.779459 11.983394 39 1 0 3.192152 4.971394 8.633051 40 1 0 1.514407 5.970794 7.116913 41 1 0 1.950862 8.701023 2.384547 42 1 0 0.412452 10.864226 -0.975668 43 1 0 -1.611960 11.500793 0.395478 44 1 0 -0.927148 11.085597 4.823355 45 1 0 -0.254342 10.104960 6.136241 46 1 0 -0.464699 6.500674 3.615419 47 1 0 -2.238535 6.494270 3.627270 48 1 0 -1.365808 7.414819 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794379 0.000000 5 N 5.468518 3.895185 5.601524 2.836410 0.000000 6 N 5.941226 5.196114 6.232345 3.089946 1.352118 7 N 7.652975 5.366705 5.653504 4.473265 2.188389 8 N 2.551934 5.244789 7.428729 2.780664 4.360996 9 N 9.344259 12.670439 13.201552 9.032719 10.132670 10 C 7.223330 5.871452 6.210229 4.053979 2.082861 11 C 6.630885 4.059547 5.231609 3.786485 1.345149 12 C 4.113016 3.000332 5.821064 2.421939 1.446947 13 C 4.043260 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875508 2.437283 3.847409 15 C 3.701020 3.808549 5.598562 2.951678 5.053429 16 C 1.736377 4.212669 7.168930 2.944444 4.266224 17 C 1.719250 6.320116 9.538664 5.000039 5.935841 18 C 2.540901 6.332729 8.802875 4.100832 5.337433 19 C 8.190256 11.558783 12.301853 8.003246 9.138906 20 C 3.985957 7.618192 9.510001 4.777722 6.036214 21 C 4.702077 8.696938 10.858523 6.093776 7.020749 22 C 6.074455 9.922230 11.660862 6.979746 7.924399 23 C 6.760553 10.195353 11.253555 6.785587 7.969828 24 C 6.291627 9.296967 9.958368 5.633306 7.115876 25 C 4.977300 7.979797 9.015308 4.498334 6.099974 26 C 5.268108 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648915 3.661568 28 C 7.587670 4.072628 1.343918 4.032009 4.678481 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912361 2.344316 3.604249 4.792625 4.721435 31 C 5.598887 1.358205 4.058528 3.679693 3.692293 32 H 8.002577 6.945597 6.871614 4.782271 3.124724 33 H 6.827754 3.467167 4.998612 4.269092 2.134750 34 H 4.145756 4.777145 5.742486 0.975546 3.193694 35 H 2.841844 2.273529 6.216353 3.353539 4.124199 36 H 2.455347 7.231724 10.616986 6.063105 6.863538 37 H 4.426095 8.698964 11.377742 6.591598 7.270152 38 H 6.772663 10.780006 12.705978 7.999381 8.770025 39 H 7.115432 9.742438 9.805953 5.820243 7.443079 40 H 4.917230 7.367434 8.011203 3.651142 5.606908 41 H 6.571763 4.508057 2.586576 2.254009 3.769987 42 H 8.859713 4.504208 2.586970 5.985058 6.122849 43 H 7.344881 2.553703 4.504947 5.759096 5.450233 44 H 4.190011 2.293870 6.125119 3.357583 2.075242 45 H 3.523556 3.817226 6.768095 2.732916 2.039728 46 H 4.200597 4.644566 5.473273 2.609305 5.166146 47 H 3.440327 4.394064 6.573446 3.932697 5.958969 48 H 4.593702 3.479812 4.883606 3.355287 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405329 0.000000 9 N 9.127640 11.195699 7.630029 0.000000 10 C 1.317288 1.358439 5.702908 9.877571 0.000000 11 C 2.201566 1.317425 5.651721 11.291434 2.085883 12 C 2.434166 3.601575 3.366748 10.030105 3.471992 13 C 3.305458 4.411154 2.973661 10.014692 4.294754 14 C 4.606737 5.896919 2.478149 10.049321 5.724892 15 C 5.736714 6.928917 3.180152 10.371373 6.778244 16 C 4.701735 6.426039 1.299697 8.886655 5.971581 17 C 6.024709 8.043387 2.302628 7.750568 7.337479 18 C 5.222964 7.351336 1.381473 6.858664 6.522156 19 C 8.198846 10.327650 6.489940 1.156987 9.035079 20 C 5.596437 7.832385 2.467079 5.385032 6.807966 21 C 6.496070 8.747405 3.729604 4.825977 7.662629 22 C 7.214297 9.458668 4.874463 3.504821 8.268935 23 C 7.142350 9.340837 5.087480 2.591568 8.101178 24 C 6.330207 8.485329 4.253425 3.507516 7.291676 25 C 5.505217 7.692123 2.874890 4.829069 6.604179 26 C 4.049405 4.385664 4.434309 11.357790 4.680793 27 C 4.428624 4.484342 5.199636 11.543094 4.807035 28 C 5.516951 5.070729 6.545649 12.860901 5.664442 29 C 6.207322 5.543457 7.212756 13.939281 6.343543 30 C 5.943765 5.459931 6.686795 13.796035 6.248117 31 C 4.931892 4.901222 5.360139 12.569318 5.465814 32 H 2.097562 2.150169 6.317986 9.564760 1.080792 33 H 3.230397 2.144057 6.154379 12.243361 3.145152 34 H 3.198011 4.967341 1.952885 8.165278 4.324418 35 H 5.089133 6.144591 3.317533 10.940725 6.149936 36 H 6.896257 8.937449 3.344529 7.700270 8.193648 37 H 6.861421 9.070771 4.065385 5.629680 8.054673 38 H 8.040415 10.265464 5.831515 3.484194 9.062634 39 H 6.593139 8.630255 4.893832 3.489312 7.432009 40 H 5.103759 7.182419 2.528718 5.642977 6.180152 41 H 4.215582 4.531981 4.952704 10.747929 4.598490 42 H 7.154843 6.270289 8.285655 14.942878 7.170452 43 H 6.736184 6.136520 7.440092 14.699239 7.017244 44 H 3.260698 3.963288 4.084137 10.962308 4.120353 45 H 2.510912 4.179302 2.755034 9.206322 3.738939 46 H 5.626184 6.940565 3.005883 9.654575 6.647225 47 H 6.630827 7.919945 3.470569 10.541490 7.735751 48 H 6.094851 6.952461 4.187738 11.337930 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892661 3.919337 2.561359 1.535075 0.000000 16 C 5.457208 2.975921 2.527141 1.506716 2.481795 17 C 7.231236 4.806189 4.827126 3.916586 4.667190 18 C 6.671946 4.391128 4.280201 3.673764 4.351440 19 C 10.336908 8.958743 8.936020 8.923496 9.275014 20 C 7.371760 5.364806 5.292376 4.938436 5.488191 21 C 8.350949 6.398460 6.529376 6.144777 6.774787 22 C 9.221278 7.474595 7.595037 7.342053 7.890836 23 C 9.219820 7.666268 7.631696 7.541352 7.940105 24 C 8.340945 6.828353 6.606670 6.600963 6.881500 25 C 7.374114 5.635006 5.353992 5.240918 5.571457 26 C 3.312531 2.514834 1.525451 2.537102 2.999977 27 C 3.715941 3.580502 2.535355 3.621630 3.665336 28 C 4.381827 4.716009 3.805715 4.764999 4.657185 29 C 4.702321 5.073128 4.347236 5.118542 5.097990 30 C 4.384544 4.384827 3.844026 4.417015 4.640885 31 C 3.694732 3.103790 2.557415 3.121952 3.619510 32 H 3.128973 4.458040 5.221408 6.626500 7.627086 33 H 1.080455 2.865655 3.583175 4.880840 5.917541 34 H 4.342242 2.648814 1.931197 2.502542 3.100602 35 H 4.928396 2.743329 2.164446 1.092082 2.154364 36 H 8.155225 5.767158 5.886471 4.952468 5.664044 37 H 8.594267 6.547960 6.815897 6.306825 7.048568 38 H 10.055313 8.333190 8.554531 8.271955 8.869203 39 H 8.588005 7.285980 6.949552 7.077625 7.224022 40 H 6.829225 5.151148 4.640646 4.617631 4.799031 41 H 3.990294 3.823663 2.730554 3.865593 3.818443 42 H 5.532896 6.119876 5.430001 6.168893 6.061749 43 H 5.036887 5.061329 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183940 2.822209 4.232528 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056031 4.216840 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.306998 6.776828 27 C 4.879857 7.248540 6.572461 10.556398 7.393286 28 C 6.129544 8.535115 7.920947 11.893989 8.770883 29 C 6.575779 8.987954 8.559432 12.933105 9.559751 30 C 5.868212 8.213344 7.964284 12.739839 9.098863 31 C 4.528701 6.855396 6.612107 11.493213 7.768671 32 H 6.751823 7.928895 7.026126 8.816101 7.098806 33 H 5.744776 7.656030 7.228764 11.259737 8.076931 34 H 2.467275 4.218273 3.204009 7.109715 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204085 6.596982 2.931635 37 H 4.821450 2.743446 2.723897 4.582590 2.157506 38 H 6.860566 5.068650 4.645479 2.670945 3.401847 39 H 6.182567 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020343 2.684838 4.592613 2.146828 41 H 4.903424 7.154516 6.304342 9.804176 6.939059 42 H 7.639337 10.053449 9.635281 13.952132 10.629982 43 H 6.507180 8.765586 8.657462 13.625009 9.866911 44 H 3.397379 5.168238 5.019736 9.875366 6.133305 45 H 2.561050 3.946389 3.543882 8.121166 4.481846 46 H 2.769889 4.798002 4.201684 8.595255 5.103354 47 H 2.685930 4.466481 4.389505 9.436533 5.581853 48 H 3.436698 5.699859 5.407988 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082099 9.041512 7.941081 6.731906 27 C 8.716777 9.626865 9.388700 8.175432 7.089931 28 C 10.096945 11.008850 10.748982 9.515151 8.452062 29 C 10.847955 11.858889 11.725690 10.547459 9.403863 30 C 10.320653 11.430093 11.458566 10.375092 9.144398 31 C 8.965937 10.097699 10.184760 9.151939 7.891086 32 H 7.860113 8.297159 8.026012 7.273410 6.779084 33 H 9.084976 10.039370 10.093009 9.195307 8.148781 34 H 5.125499 6.013244 5.855765 4.742163 3.559102 35 H 6.797688 8.066536 8.396159 7.543699 6.170765 36 H 2.929156 4.245968 5.260104 5.269081 4.273418 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281448 9.077271 8.707452 7.441529 6.456928 42 H 11.924990 12.925354 12.764089 11.565599 10.443200 43 H 11.041028 12.202608 12.315041 11.278540 10.015385 44 H 7.088291 8.241843 8.554308 7.783717 6.553563 45 H 5.413177 6.510396 6.809726 6.096562 4.911510 46 H 6.457074 7.444772 7.323648 6.168431 4.938054 47 H 6.777592 7.933567 8.086894 7.122848 5.810643 48 H 7.837586 8.941636 8.944123 7.835850 6.553246 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654475 5.647896 6.481396 7.248872 7.254946 33 H 3.143347 3.631255 4.037483 4.053788 3.611996 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041556 4.089583 36 H 7.308625 8.323801 9.604948 10.027236 9.208445 37 H 8.336664 9.153046 10.518457 11.155145 10.503822 38 H 10.057357 10.647592 12.031169 12.851057 12.375858 39 H 8.167598 8.218654 9.506711 10.631993 10.600622 40 H 5.917602 6.159571 7.500027 8.501795 8.334684 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460288 4.489796 5.708507 6.125771 5.418168 46 H 3.319371 3.650643 4.732862 5.439517 5.223030 47 H 4.010417 4.727009 5.639304 5.963915 5.412879 48 H 2.673593 3.195737 3.931870 4.243831 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953901 4.925416 0.000000 35 H 2.823180 7.125533 4.807302 3.501509 0.000000 36 H 7.853486 8.734436 8.586582 5.257770 5.208228 37 H 9.127847 8.318740 9.264398 5.652910 6.806468 38 H 11.028361 9.047185 10.877901 7.035118 8.933800 39 H 9.452463 7.325422 9.465609 5.024987 8.083100 40 H 7.139354 6.424867 7.563126 2.775617 5.630855 41 H 3.363095 5.297693 4.176871 3.177364 4.518861 42 H 3.383894 8.033400 4.818168 6.932241 6.048321 43 H 2.131927 8.044210 4.130803 6.555810 4.557424 44 H 2.788379 5.156169 2.700324 3.637926 2.575055 45 H 4.093897 4.587232 3.794583 2.552580 3.023262 46 H 4.244819 7.389569 6.232602 2.674056 3.059627 47 H 4.434446 8.579522 6.846441 3.908771 2.518379 48 H 3.076385 7.890700 5.746284 3.772776 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709900 2.457950 0.000000 39 H 6.280796 4.949933 4.294680 0.000000 40 H 4.741751 4.290300 4.949957 2.472307 0.000000 41 H 8.230452 8.829095 10.120230 7.382055 5.480870 42 H 11.088650 12.237527 13.922619 11.609465 9.521021 43 H 9.711306 11.140014 13.116333 11.557255 9.248391 44 H 6.063994 7.097105 9.046814 8.298548 6.114149 45 H 4.854874 5.511921 7.326703 6.668274 4.602338 46 H 5.806274 6.889203 8.469989 6.394363 4.056857 47 H 5.354084 6.961451 8.863529 7.541177 5.151331 48 H 6.693226 8.111949 9.929906 8.103382 5.716818 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955854 4.499716 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763873 4.403370 47 H 4.895423 6.878320 5.991857 4.922462 4.823799 48 H 3.557347 5.139909 4.555423 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937356979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000022 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2417 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1504. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000047 -0.000000519 -0.000000493 2 9 0.000000087 0.000000090 0.000000074 3 9 0.000000486 0.000000890 0.000000444 4 8 -0.000000108 0.000000244 0.000000125 5 7 -0.000000076 -0.000000197 0.000000432 6 7 -0.000000516 0.000000222 0.000000378 7 7 -0.000000328 0.000000358 0.000000827 8 7 0.000000113 -0.000000242 -0.000000176 9 7 -0.000000408 -0.000000444 -0.000000080 10 6 -0.000000272 0.000000165 0.000000699 11 6 -0.000000021 0.000000470 0.000000625 12 6 -0.000000182 0.000000051 0.000000309 13 6 0.000000383 0.000000084 -0.000000090 14 6 0.000000057 -0.000000165 -0.000000251 15 6 0.000000592 0.000000125 -0.000000374 16 6 -0.000000026 -0.000000089 -0.000000325 17 6 -0.000000346 -0.000000573 -0.000000293 18 6 -0.000000163 -0.000000292 -0.000000605 19 6 -0.000000381 -0.000000456 -0.000000133 20 6 -0.000000176 -0.000000474 -0.000000091 21 6 -0.000000379 -0.000000526 -0.000000345 22 6 -0.000000306 -0.000000678 -0.000000268 23 6 -0.000000351 -0.000000402 -0.000000157 24 6 -0.000000039 -0.000000286 0.000000002 25 6 -0.000000249 -0.000000219 -0.000000224 26 6 0.000000154 0.000000318 0.000000126 27 6 0.000000291 0.000000559 0.000000157 28 6 0.000000630 0.000000605 0.000000096 29 6 0.000000452 0.000000643 0.000000352 30 6 0.000000362 0.000000446 0.000000068 31 6 0.000000311 0.000000212 0.000000095 32 1 -0.000000420 0.000000259 0.000000828 33 1 -0.000000191 0.000000220 0.000000505 34 1 0.000000028 0.000000070 0.000000035 35 1 0.000000147 -0.000000081 -0.000000326 36 1 -0.000000264 -0.000000728 -0.000000546 37 1 -0.000000479 -0.000000705 -0.000000444 38 1 -0.000000527 -0.000000771 -0.000000325 39 1 -0.000000091 -0.000000090 -0.000000040 40 1 -0.000000008 -0.000000040 -0.000000217 41 1 0.000000375 0.000000497 0.000000206 42 1 0.000000585 0.000000766 0.000000276 43 1 0.000000376 0.000000413 0.000000097 44 1 -0.000000158 0.000000004 0.000000101 45 1 -0.000000194 -0.000000127 0.000000139 46 1 0.000000354 0.000000152 -0.000000354 47 1 0.000000351 -0.000000030 -0.000000539 48 1 0.000000476 0.000000268 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000890 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 0.000000253 RMS 0.000000054 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= -1.19D-10 DEPred=-1.59D-11 R= 7.46D+00 Trust test= 7.46D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00268 0.00329 0.00377 0.00787 Eigenvalues --- 0.00985 0.01035 0.01349 0.01577 0.01659 Eigenvalues --- 0.01825 0.01923 0.02013 0.02122 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02307 0.02330 0.02341 Eigenvalues --- 0.02514 0.02567 0.02590 0.03311 0.04336 Eigenvalues --- 0.04725 0.04997 0.05120 0.05461 0.05563 Eigenvalues --- 0.05647 0.05977 0.06595 0.06847 0.06962 Eigenvalues --- 0.07246 0.08312 0.09017 0.09538 0.12689 Eigenvalues --- 0.15431 0.15559 0.15855 0.15972 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16042 0.16644 0.17393 0.17609 Eigenvalues --- 0.19196 0.19336 0.21094 0.22031 0.22264 Eigenvalues --- 0.22803 0.23075 0.23241 0.23565 0.23795 Eigenvalues --- 0.24081 0.24655 0.24911 0.24988 0.25058 Eigenvalues --- 0.25128 0.25397 0.25839 0.26080 0.26684 Eigenvalues --- 0.27877 0.29247 0.29568 0.30468 0.31199 Eigenvalues --- 0.32901 0.34008 0.34309 0.34613 0.34695 Eigenvalues --- 0.34728 0.34952 0.35043 0.35275 0.35470 Eigenvalues --- 0.35534 0.35568 0.35590 0.35624 0.35652 Eigenvalues --- 0.35845 0.35983 0.36098 0.36319 0.37623 Eigenvalues --- 0.39607 0.39843 0.40512 0.42471 0.42843 Eigenvalues --- 0.43442 0.44363 0.46089 0.46134 0.46650 Eigenvalues --- 0.47251 0.47284 0.47510 0.47934 0.48318 Eigenvalues --- 0.48485 0.49027 0.50330 0.52119 0.52312 Eigenvalues --- 0.53126 0.53973 0.55575 0.59721 0.61907 Eigenvalues --- 0.66411 0.77717 1.30033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.40837898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27123880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 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2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.415021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928258 6.666796 2 9 0 -2.010745 10.807675 2.820755 3 9 0 2.349025 9.406365 -0.071944 4 8 0 1.087314 8.425777 4.448301 5 7 0 1.127522 11.186781 5.096724 6 7 0 2.119154 10.907686 5.972507 7 7 0 2.735324 12.582005 4.589410 8 7 0 -0.487347 7.382548 6.488938 9 7 0 3.761465 4.252713 11.999753 10 6 0 3.055870 11.767515 5.628262 11 6 0 1.517469 12.184098 4.282644 12 6 0 -0.104810 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346832 8.332251 4.367483 15 6 0 -1.354415 7.107838 3.441627 16 6 0 -1.471171 7.876921 5.798359 17 6 0 -2.190561 7.235642 8.031527 18 6 0 -0.870978 7.018647 7.765210 19 6 0 2.981970 4.723790 11.286246 20 6 0 0.123614 6.437370 8.684353 21 6 0 -0.112465 6.380361 10.061756 22 6 0 0.818397 5.817834 10.916928 23 6 0 2.013413 5.306408 10.402799 24 6 0 2.264302 5.366659 9.029854 25 6 0 1.324667 5.928364 8.182147 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168864 9.310353 1.952778 28 6 0 1.266865 9.753460 0.645391 29 6 0 0.295531 10.538316 0.050610 30 6 0 -0.817123 10.888804 0.804693 31 6 0 -0.912045 10.444207 2.109788 32 1 0 4.002390 11.814567 6.147874 33 1 0 0.888623 12.583479 3.500065 34 1 0 0.945322 8.005935 5.317358 35 1 0 -2.208101 8.961258 4.132521 36 1 0 -2.740504 7.011547 8.932607 37 1 0 -1.024829 6.794639 10.475517 38 1 0 0.629638 5.779473 11.983395 39 1 0 3.192152 4.971392 8.633051 40 1 0 1.514404 5.970787 7.116912 41 1 0 1.950859 8.701022 2.384544 42 1 0 0.412450 10.864231 -0.975667 43 1 0 -1.611961 11.500798 0.395481 44 1 0 -0.927146 11.085598 4.823354 45 1 0 -0.254344 10.104957 6.136241 46 1 0 -0.464702 6.500674 3.615415 47 1 0 -2.238538 6.494272 3.627266 48 1 0 -1.365810 7.414822 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794379 0.000000 5 N 5.468523 3.895186 5.601525 2.836409 0.000000 6 N 5.941229 5.196115 6.232350 3.089947 1.352118 7 N 7.652980 5.366709 5.653507 4.473263 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360992 9 N 9.344258 12.670435 13.201552 9.032717 10.132658 10 C 7.223333 5.871454 6.210234 4.053978 2.082861 11 C 6.630891 4.059550 5.231608 3.786483 1.345149 12 C 4.113022 3.000331 5.821064 2.421939 1.446947 13 C 4.043262 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701017 3.808549 5.598560 2.951678 5.053429 16 C 1.736377 4.212669 7.168929 2.944443 4.266224 17 C 1.719250 6.320118 9.538664 5.000040 5.935843 18 C 2.540900 6.332728 8.802875 4.100831 5.337431 19 C 8.190255 11.558780 12.301854 8.003245 9.138895 20 C 3.985957 7.618191 9.510001 4.777721 6.036209 21 C 4.702077 8.696934 10.858522 6.093773 7.020739 22 C 6.074455 9.922226 11.660861 6.979744 7.924387 23 C 6.760552 10.195350 11.253555 6.785585 7.969819 24 C 6.291626 9.296967 9.958370 5.633306 7.115870 25 C 4.977300 7.979797 9.015310 4.498334 6.099971 26 C 5.268110 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648916 3.661569 28 C 7.587670 4.072628 1.343918 4.032009 4.678482 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912363 2.344316 3.604249 4.792625 4.721437 31 C 5.598889 1.358205 4.058528 3.679693 3.692294 32 H 8.002579 6.945599 6.871622 4.782271 3.124724 33 H 6.827762 3.467171 4.998607 4.269088 2.134750 34 H 4.145757 4.777144 5.742487 0.975546 3.193691 35 H 2.841845 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231727 10.616986 6.063105 6.863541 37 H 4.426095 8.698958 11.377739 6.591593 7.270140 38 H 6.772663 10.780000 12.705976 7.999377 8.770011 39 H 7.115432 9.742439 9.805956 5.820245 7.443075 40 H 4.917229 7.367436 8.011206 3.651146 5.606909 41 H 6.571764 4.508057 2.586576 2.254010 3.769988 42 H 8.859714 4.504208 2.586969 5.985058 6.122851 43 H 7.344883 2.553704 4.504946 5.759096 5.450235 44 H 4.190019 2.293868 6.125118 3.357583 2.075242 45 H 3.523561 3.817225 6.768095 2.732917 2.039728 46 H 4.200594 4.644566 5.473272 2.609305 5.166145 47 H 3.440322 4.394063 6.573444 3.932697 5.958969 48 H 4.593700 3.479811 4.883604 3.355286 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405323 0.000000 9 N 9.127625 11.195680 7.630029 0.000000 10 C 1.317289 1.358439 5.702902 9.877551 0.000000 11 C 2.201566 1.317425 5.651716 11.291419 2.085883 12 C 2.434166 3.601575 3.366746 10.030098 3.471991 13 C 3.305459 4.411154 2.973660 10.014690 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928917 3.180154 10.371379 6.778244 16 C 4.701733 6.426038 1.299697 8.886655 5.971579 17 C 6.024708 8.043389 2.302629 7.750568 7.337479 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198831 10.327632 6.489940 1.156987 9.035060 20 C 5.596428 7.832377 2.467079 5.385032 6.807956 21 C 6.496056 8.747391 3.729603 4.825977 7.662613 22 C 7.214281 9.458652 4.874463 3.504821 8.268916 23 C 7.142336 9.340822 5.087481 2.591568 8.101162 24 C 6.330199 8.485318 4.253426 3.507516 7.291665 25 C 5.505212 7.692116 2.874891 4.829069 6.604171 26 C 4.049408 4.385666 4.434308 11.357788 4.680796 27 C 4.428628 4.484343 5.199636 11.543093 4.807039 28 C 5.516955 5.070732 6.545649 12.860901 5.664447 29 C 6.207326 5.543461 7.212755 13.939279 6.343548 30 C 5.943768 5.459936 6.686795 13.796033 6.248122 31 C 4.931894 4.901225 5.360138 12.569316 5.465817 32 H 2.097562 2.150169 6.317979 9.564735 1.080791 33 H 3.230397 2.144058 6.154375 12.243348 3.145152 34 H 3.198009 4.967337 1.952883 8.165276 4.324415 35 H 5.089132 6.144592 3.317533 10.940724 6.149936 36 H 6.896257 8.937452 3.344529 7.700270 8.193649 37 H 6.861405 9.070756 4.065383 5.629680 8.054656 38 H 8.040397 10.265445 5.831514 3.484193 9.062613 39 H 6.593132 8.630246 4.893833 3.489312 7.432000 40 H 5.103758 7.182417 2.528720 5.642978 6.180150 41 H 4.215586 4.531981 4.952704 10.747929 4.598493 42 H 7.154848 6.270293 8.285655 14.942877 7.170458 43 H 6.736187 6.136525 7.440091 14.699237 7.017249 44 H 3.260698 3.963288 4.084136 10.962303 4.120353 45 H 2.510911 4.179302 2.755032 9.206316 3.738938 46 H 5.626184 6.940563 3.005886 9.654581 6.647225 47 H 6.630826 7.919945 3.470573 10.541497 7.735751 48 H 6.094851 6.952461 4.187740 11.337935 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481796 17 C 7.231239 4.806192 4.827127 3.916586 4.667189 18 C 6.671944 4.391128 4.280201 3.673764 4.351441 19 C 10.336895 8.958737 8.936017 8.923497 9.275019 20 C 7.371754 5.364803 5.292375 4.938436 5.488194 21 C 8.350938 6.398454 6.529373 6.144776 6.774790 22 C 9.221265 7.474588 7.595034 7.342052 7.890839 23 C 9.219808 7.666264 7.631694 7.541353 7.940109 24 C 8.340937 6.828351 6.606670 6.600964 6.881505 25 C 7.374110 5.635006 5.353992 5.240919 5.571460 26 C 3.312532 2.514834 1.525451 2.537102 2.999976 27 C 3.715940 3.580502 2.535355 3.621630 3.665335 28 C 4.381827 4.716009 3.805715 4.764998 4.657184 29 C 4.702323 5.073128 4.347236 5.118541 5.097989 30 C 4.384547 4.384827 3.844026 4.417015 4.640884 31 C 3.694734 3.103789 2.557415 3.121952 3.619509 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865656 3.583173 4.880840 5.917540 34 H 4.342238 2.648813 1.931197 2.502542 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155229 5.767163 5.886473 4.952468 5.664043 37 H 8.594255 6.547952 6.815892 6.306823 7.048570 38 H 10.055298 8.333181 8.554526 8.271954 8.869207 39 H 8.587999 7.285980 6.949553 7.077628 7.224027 40 H 6.829225 5.151151 4.640649 4.617634 4.799034 41 H 3.990292 3.823664 2.730554 3.865592 3.818442 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036890 5.061328 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056030 4.216841 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306996 6.776827 27 C 4.879856 7.248540 6.572461 10.556397 7.393286 28 C 6.129544 8.535115 7.920947 11.893988 8.770883 29 C 6.575779 8.987955 8.559432 12.933104 9.559750 30 C 5.868212 8.213345 7.964284 12.739837 9.098862 31 C 4.528701 6.855397 6.612106 11.493211 7.768670 32 H 6.751821 7.928893 7.026119 8.816079 7.098794 33 H 5.744777 7.656035 7.228763 11.259726 8.076926 34 H 2.467275 4.218273 3.204008 7.109714 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821448 2.743448 2.723897 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804176 6.939059 42 H 7.639337 10.053450 9.635281 13.952131 10.629981 43 H 6.507180 8.765587 8.657462 13.625006 9.866910 44 H 3.397382 5.168244 5.019737 9.875361 6.133305 45 H 2.561050 3.946393 3.543881 8.121160 4.481844 46 H 2.769889 4.798001 4.201685 8.595261 5.103357 47 H 2.685930 4.466480 4.389508 9.436540 5.581858 48 H 3.436698 5.699859 5.407989 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082096 9.041511 7.941082 6.731907 27 C 8.716775 9.626863 9.388699 8.175433 7.089933 28 C 10.096943 11.008848 10.748981 9.515152 8.452064 29 C 10.847953 11.858887 11.725689 10.547460 9.403864 30 C 10.320649 11.430089 11.458565 10.375092 9.144400 31 C 8.965933 10.097696 10.184758 9.151939 7.891087 32 H 7.860095 8.297138 8.025992 7.273396 6.779074 33 H 9.084967 10.039359 10.093000 9.195301 8.148777 34 H 5.125496 6.013242 5.855763 4.742163 3.559103 35 H 6.797687 8.066534 8.396159 7.543700 6.170767 36 H 2.929157 4.245969 5.260103 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281446 9.077269 8.707452 7.441530 6.456930 42 H 11.924987 12.925352 12.764088 11.565600 10.443202 43 H 11.041025 12.202604 12.315040 11.278540 10.015386 44 H 7.088286 8.241838 8.554304 7.783717 6.553564 45 H 5.413170 6.510389 6.809722 6.096560 4.911510 46 H 6.457078 7.444777 7.323653 6.168436 4.938058 47 H 6.777598 7.933574 8.086900 7.122854 5.810647 48 H 7.837589 8.941639 8.944127 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481402 7.248879 7.254952 33 H 3.143345 3.631251 4.037479 4.053786 3.611997 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041556 4.089583 36 H 7.308626 8.323801 9.604948 10.027236 9.208447 37 H 8.336659 9.153042 10.518453 11.155140 10.503817 38 H 10.057353 10.647588 12.031166 12.851053 12.375853 39 H 8.167600 8.218656 9.506714 10.631996 10.600624 40 H 5.917605 6.159575 7.500031 8.501799 8.334687 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650642 4.732862 5.439516 5.223030 47 H 4.010416 4.727008 5.639302 5.963913 5.412878 48 H 2.673591 3.195735 3.931868 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953898 4.925412 0.000000 35 H 2.823180 7.125533 4.807305 3.501509 0.000000 36 H 7.853488 8.734435 8.586588 5.257770 5.208229 37 H 9.127841 8.318720 9.264389 5.652905 6.806465 38 H 11.028356 9.047161 10.877888 7.035114 8.933798 39 H 9.452465 7.325410 9.465604 5.024989 8.083102 40 H 7.139358 6.424863 7.563126 2.775621 5.630857 41 H 3.363095 5.297697 4.176866 3.177365 4.518861 42 H 3.383894 8.033408 4.818166 6.932241 6.048320 43 H 2.131928 8.044216 4.130806 6.555810 4.557424 44 H 2.788378 5.156169 2.700326 3.637926 2.575056 45 H 4.093896 4.587230 3.794583 2.552580 3.023261 46 H 4.244818 7.389568 6.232600 2.674058 3.059627 47 H 4.434445 8.579522 6.846441 3.908773 2.518378 48 H 3.076384 7.890700 5.746282 3.772777 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457950 0.000000 39 H 6.280794 4.949933 4.294680 0.000000 40 H 4.741748 4.290300 4.949957 2.472308 0.000000 41 H 8.230452 8.829092 10.120228 7.382058 5.480874 42 H 11.088651 12.237523 13.922615 11.609468 9.521025 43 H 9.711308 11.140008 13.116328 11.557257 9.248395 44 H 6.064001 7.097099 9.046807 8.298549 6.114152 45 H 4.854878 5.511912 7.326694 6.668274 4.602342 46 H 5.806273 6.889206 8.469994 6.394369 4.056861 47 H 5.354082 6.961455 8.863536 7.541183 5.151334 48 H 6.693225 8.111950 9.929909 8.103387 5.716821 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394377 6.056849 4.763874 4.403371 47 H 4.895422 6.878318 5.991855 4.922464 4.823799 48 H 3.557345 5.139908 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938484083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000011 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 728 42. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000000443 -0.000000498 2 9 0.000000099 0.000000079 0.000000017 3 9 0.000000538 0.000000877 0.000000407 4 8 -0.000000011 0.000000246 0.000000098 5 7 -0.000000090 -0.000000118 0.000000489 6 7 -0.000000419 0.000000163 0.000000332 7 7 -0.000000284 0.000000351 0.000000854 8 7 0.000000015 -0.000000304 -0.000000160 9 7 -0.000000434 -0.000000477 -0.000000105 10 6 -0.000000305 0.000000205 0.000000731 11 6 -0.000000159 0.000000375 0.000000588 12 6 -0.000000128 0.000000078 0.000000257 13 6 0.000000286 0.000000104 -0.000000043 14 6 0.000000093 -0.000000137 -0.000000240 15 6 0.000000491 0.000000103 -0.000000377 16 6 -0.000000036 -0.000000140 -0.000000300 17 6 -0.000000220 -0.000000509 -0.000000383 18 6 -0.000000110 -0.000000359 -0.000000496 19 6 -0.000000303 -0.000000461 -0.000000062 20 6 -0.000000185 -0.000000428 -0.000000190 21 6 -0.000000363 -0.000000567 -0.000000343 22 6 -0.000000403 -0.000000652 -0.000000280 23 6 -0.000000371 -0.000000404 -0.000000208 24 6 -0.000000098 -0.000000239 -0.000000084 25 6 -0.000000179 -0.000000198 -0.000000191 26 6 0.000000185 0.000000324 0.000000100 27 6 0.000000321 0.000000540 0.000000186 28 6 0.000000594 0.000000612 0.000000178 29 6 0.000000451 0.000000647 0.000000292 30 6 0.000000343 0.000000438 0.000000111 31 6 0.000000280 0.000000238 0.000000096 32 1 -0.000000396 0.000000260 0.000000838 33 1 -0.000000183 0.000000255 0.000000505 34 1 0.000000048 0.000000063 0.000000040 35 1 0.000000137 -0.000000073 -0.000000301 36 1 -0.000000271 -0.000000707 -0.000000540 37 1 -0.000000493 -0.000000738 -0.000000414 38 1 -0.000000553 -0.000000800 -0.000000307 39 1 -0.000000064 -0.000000076 -0.000000046 40 1 0.000000023 -0.000000029 -0.000000175 41 1 0.000000369 0.000000515 0.000000214 42 1 0.000000583 0.000000767 0.000000270 43 1 0.000000357 0.000000412 0.000000101 44 1 -0.000000170 -0.000000027 0.000000116 45 1 -0.000000214 -0.000000122 0.000000134 46 1 0.000000383 0.000000148 -0.000000348 47 1 0.000000387 -0.000000027 -0.000000550 48 1 0.000000480 0.000000234 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 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 0.000000222 RMS 0.000000049 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= 5.68D-11 DEPred=-1.42D-12 R=-4.02D+01 Trust test=-4.02D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00267 0.00328 0.00374 0.00789 Eigenvalues --- 0.00988 0.01034 0.01347 0.01584 0.01661 Eigenvalues --- 0.01825 0.01925 0.02019 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02217 0.02222 0.02227 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02269 Eigenvalues --- 0.02288 0.02295 0.02308 0.02332 0.02343 Eigenvalues --- 0.02515 0.02567 0.02597 0.03314 0.04351 Eigenvalues --- 0.04742 0.05032 0.05123 0.05471 0.05573 Eigenvalues --- 0.05653 0.05977 0.06612 0.06874 0.06963 Eigenvalues --- 0.07248 0.08314 0.09043 0.09548 0.12702 Eigenvalues --- 0.15466 0.15587 0.15863 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16029 0.16046 0.16676 0.17453 0.17619 Eigenvalues --- 0.19243 0.19378 0.21089 0.22033 0.22287 Eigenvalues --- 0.22872 0.23076 0.23303 0.23565 0.23846 Eigenvalues --- 0.24099 0.24655 0.24923 0.24989 0.25063 Eigenvalues --- 0.25128 0.25421 0.25845 0.26181 0.26755 Eigenvalues --- 0.27981 0.29293 0.29569 0.30489 0.31210 Eigenvalues --- 0.32909 0.34059 0.34337 0.34613 0.34725 Eigenvalues --- 0.34735 0.34955 0.35056 0.35295 0.35471 Eigenvalues --- 0.35534 0.35569 0.35591 0.35630 0.35658 Eigenvalues --- 0.35858 0.35990 0.36102 0.36335 0.37724 Eigenvalues --- 0.39645 0.39871 0.40555 0.42495 0.42843 Eigenvalues --- 0.43441 0.44386 0.46097 0.46264 0.46651 Eigenvalues --- 0.47266 0.47285 0.47516 0.47949 0.48322 Eigenvalues --- 0.48512 0.49110 0.50412 0.52133 0.52329 Eigenvalues --- 0.53128 0.53974 0.55598 0.59753 0.62006 Eigenvalues --- 0.66577 0.79124 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.19619262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64859324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 -0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09356 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 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0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D109 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.484368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928301 6.666819 2 9 0 -2.010741 10.807674 2.820747 3 9 0 2.349026 9.406337 -0.071942 4 8 0 1.087315 8.425780 4.448306 5 7 0 1.127529 11.186794 5.096707 6 7 0 2.119177 10.907697 5.972472 7 7 0 2.735323 12.582019 4.589368 8 7 0 -0.487349 7.382559 6.488951 9 7 0 3.761454 4.252667 11.999741 10 6 0 3.055886 11.767528 5.628213 11 6 0 1.517462 12.184112 4.282622 12 6 0 -0.104801 10.428562 5.106723 13 6 0 -0.056362 9.192577 4.169304 14 6 0 -1.346832 8.332263 4.367496 15 6 0 -1.354424 7.107843 3.441648 16 6 0 -1.471170 7.876942 5.798375 17 6 0 -2.190558 7.235678 8.031546 18 6 0 -0.870979 7.018663 7.765226 19 6 0 2.981961 4.723756 11.286240 20 6 0 0.123610 6.437373 8.684363 21 6 0 -0.112509 6.380264 10.061755 22 6 0 0.818350 5.817726 10.916921 23 6 0 2.013407 5.306388 10.402798 24 6 0 2.264337 5.366738 9.029866 25 6 0 1.324703 5.928454 8.182164 26 6 0 0.058726 9.653785 2.719806 27 6 0 1.168866 9.310341 1.952782 28 6 0 1.266866 9.753438 0.645391 29 6 0 0.295533 10.538290 0.050604 30 6 0 -0.817120 10.888785 0.804685 31 6 0 -0.912042 10.444200 2.109784 32 1 0 4.002415 11.814579 6.147809 33 1 0 0.888603 12.583495 3.500054 34 1 0 0.945322 8.005941 5.317365 35 1 0 -2.208100 8.961272 4.132533 36 1 0 -2.740502 7.011597 8.932629 37 1 0 -1.024907 6.794468 10.475516 38 1 0 0.629557 5.779286 11.983379 39 1 0 3.192218 4.971540 8.633067 40 1 0 1.514474 5.970951 7.116938 41 1 0 1.950861 8.701014 2.384552 42 1 0 0.412452 10.864196 -0.975676 43 1 0 -1.611958 11.500777 0.395468 44 1 0 -0.927140 11.085606 4.823353 45 1 0 -0.254329 10.104975 6.136241 46 1 0 -0.464710 6.500679 3.615436 47 1 0 -2.238547 6.494280 3.627296 48 1 0 -1.365823 7.414819 2.394519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713721 5.416545 0.000000 4 O 4.654319 4.233240 4.794377 0.000000 5 N 5.468517 3.895185 5.601519 2.836414 0.000000 6 N 5.941234 5.196114 6.232323 3.089940 1.352119 7 N 7.652975 5.366698 5.653494 4.473271 2.188389 8 N 2.551934 5.244793 7.428729 2.780667 4.361007 9 N 9.344262 12.670450 13.201545 9.032721 10.132698 10 C 7.223336 5.871448 6.210205 4.053978 2.082862 11 C 6.630881 4.059541 5.231611 3.786494 1.345149 12 C 4.113014 3.000336 5.821063 2.421939 1.446947 13 C 4.043260 2.871714 4.880548 1.404927 2.497715 14 C 2.845592 2.993471 5.875509 2.437283 3.847409 15 C 3.701020 3.808546 5.598565 2.951679 5.053430 16 C 1.736377 4.212671 7.168930 2.944444 4.266227 17 C 1.719250 6.320120 9.538663 5.000040 5.935849 18 C 2.540902 6.332735 8.802875 4.100835 5.337448 19 C 8.190259 11.558794 12.301848 8.003249 9.138933 20 C 3.985959 7.618200 9.509999 4.777725 6.036234 21 C 4.702077 8.696979 10.858549 6.093810 7.020835 22 C 6.074454 9.922267 11.660883 6.979775 7.924480 23 C 6.760556 10.195363 11.253551 6.785590 7.969854 24 C 6.291632 9.296948 9.958335 5.633277 7.115836 25 C 4.977307 7.979773 9.015274 4.498298 6.099923 26 C 5.268109 2.371570 3.619470 2.356630 3.023594 27 C 6.426089 3.620120 2.345527 2.648914 3.661564 28 C 7.587671 4.072628 1.343918 4.032007 4.678476 29 C 7.827865 3.614576 2.348014 4.942611 5.155185 30 C 6.912362 2.344316 3.604249 4.792625 4.721433 31 C 5.598887 1.358205 4.058528 3.679693 3.692291 32 H 8.002586 6.945592 6.871581 4.782267 3.124724 33 H 6.827745 3.467159 4.998632 4.269106 2.134751 34 H 4.145756 4.777146 5.742484 0.975546 3.193700 35 H 2.841843 2.273529 6.216357 3.353539 4.124197 36 H 2.455344 7.231726 10.616985 6.063106 6.863544 37 H 4.426093 8.699033 11.377792 6.591655 7.270289 38 H 6.772660 10.780060 12.706016 7.999425 8.770141 39 H 7.115440 9.742398 9.805895 5.820190 7.442995 40 H 4.917241 7.367380 8.011139 3.651061 5.606789 41 H 6.571764 4.508057 2.586577 2.254007 3.769982 42 H 8.859714 4.504208 2.586969 5.985056 6.122846 43 H 7.344881 2.553702 4.504947 5.759095 5.450231 44 H 4.190004 2.293876 6.125122 3.357583 2.075242 45 H 3.523556 3.817233 6.768093 2.732915 2.039729 46 H 4.200599 4.644561 5.473273 2.609304 5.166146 47 H 3.440326 4.394062 6.573451 3.932697 5.958970 48 H 4.593702 3.479807 4.883613 3.355291 5.267488 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414445 6.405343 0.000000 9 N 9.127676 11.195744 7.630030 0.000000 10 C 1.317288 1.358439 5.702924 9.877617 0.000000 11 C 2.201566 1.317425 5.651732 11.291468 2.085883 12 C 2.434167 3.601574 3.366754 10.030120 3.471992 13 C 3.305454 4.411154 2.973664 10.014698 4.294751 14 C 4.606737 5.896918 2.478148 10.049321 5.724891 15 C 5.736712 6.928917 3.180148 10.371365 6.778242 16 C 4.701741 6.426043 1.299697 8.886657 5.971587 17 C 6.024726 8.043398 2.302628 7.750573 7.337496 18 C 5.222986 7.351355 1.381474 6.858666 6.522179 19 C 8.198881 10.327692 6.489941 1.156987 9.035123 20 C 5.596466 7.832413 2.467079 5.385033 6.807998 21 C 6.496176 8.747510 3.729615 4.825977 7.662743 22 C 7.214397 9.458773 4.874472 3.504821 8.269047 23 C 7.142383 9.340875 5.087482 2.591568 8.101220 24 C 6.330162 8.485289 4.253418 3.507516 7.291633 25 C 5.505160 7.692071 2.874879 4.829070 6.604124 26 C 4.049394 4.385658 4.434311 11.357793 4.680782 27 C 4.428605 4.484334 5.199637 11.543092 4.807017 28 C 5.516932 5.070719 6.545650 12.860899 5.664421 29 C 6.207307 5.543445 7.212757 13.939281 6.343525 30 C 5.943755 5.459920 6.686797 13.796039 6.248104 31 C 4.931884 4.901213 5.360141 12.569324 5.465803 32 H 2.097562 2.150169 6.318004 9.564815 1.080792 33 H 3.230397 2.144057 6.154388 12.243392 3.145152 34 H 3.198013 4.967351 1.952887 8.165281 4.324425 35 H 5.089132 6.144586 3.317533 10.940727 6.149934 36 H 6.896275 8.937460 3.344529 7.700280 8.193666 37 H 6.861583 9.070933 4.065405 5.629677 8.054846 38 H 8.040558 10.265614 5.831527 3.484194 9.062795 39 H 6.593037 8.630159 4.893819 3.489313 7.431903 40 H 5.103619 7.182291 2.528696 5.642977 6.180013 41 H 4.215561 4.531975 4.952705 10.747925 4.598470 42 H 7.154828 6.270276 8.285656 14.942877 7.170433 43 H 6.736177 6.136508 7.440094 14.699245 7.017232 44 H 3.260701 3.963286 4.084139 10.962323 4.120354 45 H 2.510918 4.179304 2.755041 9.206338 3.738944 46 H 5.626180 6.940566 3.005880 9.654564 6.647223 47 H 6.630826 7.919945 3.470562 10.541474 7.735750 48 H 6.094848 6.952462 4.187736 11.337922 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800846 2.546284 1.563563 0.000000 15 C 5.892662 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975921 2.527142 1.506716 2.481795 17 C 7.231241 4.806192 4.827127 3.916585 4.667186 18 C 6.671960 4.391136 4.280205 3.673765 4.351436 19 C 10.336940 8.958758 8.936025 8.923497 9.275006 20 C 7.371781 5.364817 5.292380 4.938436 5.488185 21 C 8.351038 6.398524 6.529413 6.144790 6.774772 22 C 9.221364 7.474652 7.595069 7.342062 7.890821 23 C 9.219849 7.666283 7.631701 7.541353 7.940097 24 C 8.340908 6.828318 6.606644 6.600953 6.881501 25 C 7.374066 5.634962 5.353960 5.240906 5.571461 26 C 3.312531 2.514834 1.525451 2.537103 2.999977 27 C 3.715943 3.580501 2.535355 3.621632 3.665339 28 C 4.381828 4.716009 3.805714 4.765000 4.657187 29 C 4.702320 5.073130 4.347237 5.118542 5.097990 30 C 4.384540 4.384830 3.844027 4.417015 4.640883 31 C 3.694728 3.103792 2.557415 3.121952 3.619508 32 H 3.128973 4.458041 5.221404 6.626499 7.627083 33 H 1.080455 2.865654 3.583181 4.880840 5.917546 34 H 4.342252 2.648815 1.931197 2.502541 3.100601 35 H 4.928391 2.743328 2.164446 1.092082 2.154364 36 H 8.155228 5.767160 5.886471 4.952466 5.664040 37 H 8.594408 6.548067 6.815960 6.306850 7.048552 38 H 10.055438 8.333274 8.554578 8.271970 8.869184 39 H 8.587920 7.285913 6.949504 7.077608 7.224028 40 H 6.829109 5.151050 4.640576 4.617608 4.799048 41 H 3.990298 3.823660 2.730553 3.865595 3.818449 42 H 5.532894 6.119877 5.430002 6.168894 6.061748 43 H 5.036882 5.061332 4.689296 5.087905 5.351953 44 H 2.734079 1.090068 2.183940 2.822205 4.232526 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056034 4.216839 2.778458 2.167587 1.091074 47 H 6.849178 4.713825 3.512336 2.172840 1.092061 48 H 5.884252 4.246042 2.832839 2.175938 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432240 0.000000 18 C 2.228312 1.363566 0.000000 19 C 7.738838 6.607401 5.701692 0.000000 20 C 3.597862 2.533542 1.473743 4.228051 0.000000 21 C 4.718306 3.028493 2.501375 3.717409 1.398650 22 C 5.973423 4.403352 3.772170 2.452423 2.418872 23 C 6.320660 5.197915 4.267126 1.434582 2.793471 24 C 5.540548 4.933120 3.762762 2.453494 2.418335 25 C 4.158841 3.753476 2.486647 3.719286 1.397794 26 C 3.869798 6.254686 5.767536 10.307001 6.776832 27 C 4.879857 7.248540 6.572462 10.556397 7.393287 28 C 6.129545 8.535115 7.920948 11.893986 8.770883 29 C 6.575780 8.987955 8.559434 12.933106 9.559753 30 C 5.868213 8.213346 7.964288 12.739843 9.098866 31 C 4.528702 6.855398 6.612111 11.493219 7.768676 32 H 6.751831 7.928917 7.026153 8.816154 7.098843 33 H 5.744776 7.656031 7.228775 11.259767 8.076948 34 H 2.467275 4.218273 3.204012 7.109719 3.804246 35 H 2.119874 4.263834 4.331060 9.801469 5.703165 36 H 3.490498 1.079167 2.204087 6.596991 2.931639 37 H 4.821468 2.743428 2.723900 4.582588 2.157507 38 H 6.860575 5.068640 4.645480 2.670946 3.401848 39 H 6.182558 5.870471 4.631785 2.673000 3.401125 40 H 3.779614 4.020362 2.684840 4.592613 2.146829 41 H 4.903425 7.154516 6.304342 9.804172 6.939058 42 H 7.639338 10.053450 9.635283 13.952131 10.629983 43 H 6.507181 8.765588 8.657466 13.625014 9.866916 44 H 3.397375 5.168237 5.019741 9.875379 6.133314 45 H 2.561051 3.946394 3.543892 8.121181 4.481859 46 H 2.769889 4.798000 4.201680 8.595245 5.103347 47 H 2.685927 4.466474 4.389496 9.436518 5.581841 48 H 3.436698 5.699856 5.407985 10.257083 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040489 9.082129 9.041516 7.941054 6.731875 27 C 8.716807 9.626890 9.388699 8.175401 7.089898 28 C 10.096974 11.008875 10.748980 9.515120 8.452029 29 C 10.847987 11.858917 11.725691 10.547431 9.403832 30 C 10.320687 11.430124 11.458570 10.375066 9.144370 31 C 8.965973 10.097732 10.184766 9.151915 7.891058 32 H 7.860239 8.297286 8.026061 7.273364 6.779028 33 H 9.085055 10.039447 10.093035 9.195274 8.148737 34 H 5.125531 6.013271 5.855768 4.742136 3.559066 35 H 6.797704 8.066548 8.396162 7.543689 6.170753 36 H 2.929139 4.245959 5.260113 5.269101 4.273440 37 H 1.084082 2.132243 3.383936 3.866192 3.395602 38 H 2.145804 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146301 40 H 3.389183 3.866256 3.389315 2.141649 1.082832 41 H 8.281474 9.077293 8.707449 7.441496 6.456893 42 H 11.925020 12.925381 12.764089 11.565570 10.443169 43 H 11.041064 12.202640 12.315047 11.278516 10.015358 44 H 7.088351 8.241897 8.554320 7.783683 6.553520 45 H 5.413247 6.510457 6.809741 6.096526 4.911463 46 H 6.457056 7.444753 7.323639 6.168434 4.938061 47 H 6.777558 7.933535 8.086880 7.122856 5.810657 48 H 7.837577 8.941625 8.944117 7.835849 6.553247 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654461 5.647873 6.481368 7.248848 7.254929 33 H 3.143356 3.631272 4.037500 4.053801 3.612001 34 H 3.201368 3.615502 4.998448 5.879949 5.637489 35 H 2.759324 4.034484 4.986289 5.041558 4.089585 36 H 7.308625 8.323801 9.604947 10.027235 9.208446 37 H 8.336725 9.153101 10.518512 11.155203 10.503885 38 H 10.057404 10.647633 12.031210 12.851102 12.375907 39 H 8.167548 8.218599 9.506655 10.631941 10.600573 40 H 5.917536 6.159504 7.499963 8.501734 8.334625 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728910 3.973032 4.903437 4.957178 4.024989 45 H 3.460289 4.489794 5.708506 6.125772 5.418172 46 H 3.319369 3.650643 4.732860 5.439513 5.223025 47 H 4.010419 4.727014 5.639307 5.963917 5.412879 48 H 2.673597 3.195745 3.931875 4.243832 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506573 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953906 4.925428 0.000000 35 H 2.823182 7.125531 4.807296 3.501508 0.000000 36 H 7.853487 8.734460 8.586579 5.257771 5.208225 37 H 9.127911 8.318926 9.264525 5.652963 6.806498 38 H 11.028411 9.047365 10.878014 7.035157 8.933819 39 H 9.452417 7.325307 9.465534 5.024938 8.083081 40 H 7.139295 6.424722 7.563023 2.775532 5.630831 41 H 3.363095 5.297666 4.176889 3.177362 4.518864 42 H 3.383894 8.033374 4.818181 6.932239 6.048323 43 H 2.131927 8.044195 4.130803 6.555809 4.557425 44 H 2.788385 5.156171 2.700318 3.637925 2.575050 45 H 4.093900 4.587238 3.794580 2.552580 3.023263 46 H 4.244815 7.389564 6.232610 2.674055 3.059627 47 H 4.434447 8.579520 6.846444 3.908769 2.518381 48 H 3.076384 7.890695 5.746291 3.772778 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.317523 0.000000 38 H 4.709880 2.457946 0.000000 39 H 6.280823 4.949932 4.294680 0.000000 40 H 4.741783 4.290301 4.949956 2.472305 0.000000 41 H 8.230452 8.829145 10.120268 7.381997 5.480798 42 H 11.088650 12.237585 13.922663 11.609412 9.520961 43 H 9.711306 11.140078 13.116384 11.557209 9.248335 44 H 6.063991 7.097209 9.046895 8.298484 6.114058 45 H 4.854877 5.512037 7.326791 6.668206 4.602237 46 H 5.806273 6.889182 8.469965 6.394373 4.056883 47 H 5.354077 6.961404 8.863485 7.541199 5.151373 48 H 6.693222 8.111941 9.929892 8.103384 5.716827 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955859 4.499723 0.000000 45 H 4.572651 7.183340 6.062004 1.771436 0.000000 46 H 3.491638 6.394373 6.056843 4.763870 4.403369 47 H 4.895429 6.878322 5.991855 4.922459 4.823799 48 H 3.557357 5.139910 4.555419 4.423387 4.740553 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771523 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): 0.2306995 0.0724195 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934292914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000083 -0.000006 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2428 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2810 2691. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000000570 -0.000000591 2 9 0.000000188 0.000000066 0.000000153 3 9 0.000000438 0.000000914 0.000000494 4 8 -0.000000309 0.000000230 0.000000234 5 7 0.000000273 -0.000000294 0.000000280 6 7 -0.000000731 0.000000244 0.000000529 7 7 -0.000000536 0.000000355 0.000000720 8 7 0.000000299 -0.000000284 0.000000074 9 7 -0.000000295 -0.000000473 0.000000032 10 6 -0.000000294 0.000000059 0.000000679 11 6 0.000000116 0.000000829 0.000000595 12 6 -0.000000407 0.000000010 0.000000412 13 6 0.000000594 0.000000051 -0.000000301 14 6 -0.000000032 -0.000000171 -0.000000256 15 6 0.000000795 0.000000145 -0.000000386 16 6 -0.000000128 0.000000014 -0.000000436 17 6 -0.000000356 -0.000000768 -0.000000242 18 6 -0.000000137 -0.000000191 -0.000000680 19 6 -0.000000524 -0.000000413 -0.000000287 20 6 -0.000000148 -0.000000552 -0.000000008 21 6 -0.000000395 -0.000000428 -0.000000461 22 6 -0.000000111 -0.000000763 -0.000000212 23 6 -0.000000424 -0.000000336 -0.000000190 24 6 0.000000037 -0.000000358 0.000000103 25 6 -0.000000492 -0.000000232 -0.000000184 26 6 0.000000028 0.000000368 0.000000120 27 6 0.000000193 0.000000619 0.000000174 28 6 0.000000772 0.000000535 -0.000000016 29 6 0.000000435 0.000000678 0.000000437 30 6 0.000000319 0.000000463 0.000000056 31 6 0.000000308 0.000000102 0.000000195 32 1 -0.000000410 0.000000248 0.000000854 33 1 -0.000000167 0.000000101 0.000000563 34 1 0.000000009 0.000000076 0.000000035 35 1 0.000000197 -0.000000087 -0.000000392 36 1 -0.000000225 -0.000000768 -0.000000509 37 1 -0.000000488 -0.000000631 -0.000000512 38 1 -0.000000486 -0.000000751 -0.000000359 39 1 -0.000000153 -0.000000081 -0.000000005 40 1 -0.000000061 -0.000000020 -0.000000251 41 1 0.000000366 0.000000473 0.000000155 42 1 0.000000588 0.000000775 0.000000235 43 1 0.000000412 0.000000411 0.000000072 44 1 -0.000000155 0.000000058 0.000000074 45 1 -0.000000117 -0.000000131 0.000000136 46 1 0.000000298 0.000000155 -0.000000361 47 1 0.000000288 -0.000000030 -0.000000520 48 1 0.000000469 0.000000350 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 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 0.000000471 RMS 0.000000117 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= 7.28D-12 DEPred=-3.48D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00266 0.00326 0.00375 0.00788 Eigenvalues --- 0.00983 0.01033 0.01351 0.01554 0.01653 Eigenvalues --- 0.01826 0.01925 0.02014 0.02122 0.02131 Eigenvalues --- 0.02177 0.02191 0.02216 0.02223 0.02226 Eigenvalues --- 0.02238 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02294 0.02307 0.02330 0.02339 Eigenvalues --- 0.02515 0.02555 0.02599 0.03320 0.04319 Eigenvalues --- 0.04726 0.04984 0.05118 0.05462 0.05566 Eigenvalues --- 0.05646 0.05974 0.06584 0.06837 0.06963 Eigenvalues --- 0.07250 0.08311 0.09041 0.09507 0.12661 Eigenvalues --- 0.15421 0.15507 0.15864 0.15980 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16045 0.16680 0.17430 0.17629 Eigenvalues --- 0.19140 0.19352 0.21088 0.22030 0.22253 Eigenvalues --- 0.22831 0.23075 0.23262 0.23556 0.23801 Eigenvalues --- 0.24066 0.24654 0.24914 0.24988 0.25064 Eigenvalues --- 0.25131 0.25396 0.25841 0.26116 0.26626 Eigenvalues --- 0.27877 0.29254 0.29569 0.30438 0.31193 Eigenvalues --- 0.32892 0.33947 0.34291 0.34614 0.34710 Eigenvalues --- 0.34728 0.34951 0.35037 0.35279 0.35470 Eigenvalues --- 0.35533 0.35567 0.35589 0.35629 0.35657 Eigenvalues --- 0.35854 0.35986 0.36098 0.36304 0.37623 Eigenvalues --- 0.39570 0.39869 0.40509 0.42472 0.42844 Eigenvalues --- 0.43436 0.44292 0.46075 0.46109 0.46651 Eigenvalues --- 0.47260 0.47284 0.47513 0.47910 0.48310 Eigenvalues --- 0.48491 0.49034 0.50310 0.52122 0.52298 Eigenvalues --- 0.53118 0.53971 0.55563 0.59709 0.62113 Eigenvalues --- 0.66465 0.79679 1.30103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.31310937D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37227 0.62773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84351 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 0.00000 2.16166 A42 1.92838 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 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2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 -0.00000 0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11274 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23100 0.00000 -0.00000 -0.00000 -0.00000 1.23100 D6 -0.87996 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.344579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928272 6.666804 2 9 0 -2.010743 10.807675 2.820753 3 9 0 2.349024 9.406354 -0.071944 4 8 0 1.087315 8.425778 4.448303 5 7 0 1.127526 11.186786 5.096717 6 7 0 2.119163 10.907689 5.972494 7 7 0 2.735326 12.582010 4.589395 8 7 0 -0.487347 7.382553 6.488944 9 7 0 3.761461 4.252696 11.999750 10 6 0 3.055878 11.767519 5.628244 11 6 0 1.517468 12.184103 4.282636 12 6 0 -0.104805 10.428555 5.106724 13 6 0 -0.056364 9.192574 4.169301 14 6 0 -1.346832 8.332256 4.367488 15 6 0 -1.354419 7.107841 3.441635 16 6 0 -1.471170 7.876929 5.798365 17 6 0 -2.190560 7.235653 8.031533 18 6 0 -0.870979 7.018652 7.765216 19 6 0 2.981966 4.723778 11.286245 20 6 0 0.123612 6.437372 8.684357 21 6 0 -0.112482 6.380323 10.061756 22 6 0 0.818378 5.817792 10.916925 23 6 0 2.013410 5.306401 10.402799 24 6 0 2.264316 5.366691 9.029860 25 6 0 1.324682 5.928401 8.182154 26 6 0 0.058724 9.653787 2.719805 27 6 0 1.168864 9.310348 1.952779 28 6 0 1.266864 9.753451 0.645390 29 6 0 0.295530 10.538306 0.050607 30 6 0 -0.817123 10.888797 0.804690 31 6 0 -0.912045 10.444204 2.109787 32 1 0 4.002401 11.814571 6.147850 33 1 0 0.888617 12.583485 3.500060 34 1 0 0.945322 8.005937 5.317361 35 1 0 -2.208101 8.961264 4.132526 36 1 0 -2.740504 7.011562 8.932614 37 1 0 -1.024860 6.794572 10.475516 38 1 0 0.629606 5.779399 11.983389 39 1 0 3.192179 4.971452 8.633059 40 1 0 1.514433 5.970853 7.116923 41 1 0 1.950859 8.701018 2.384546 42 1 0 0.412449 10.864217 -0.975671 43 1 0 -1.611961 11.500790 0.395477 44 1 0 -0.927143 11.085602 4.823354 45 1 0 -0.254337 10.104964 6.136241 46 1 0 -0.464706 6.500676 3.615423 47 1 0 -2.238542 6.494277 3.627277 48 1 0 -1.365815 7.414822 2.394507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794379 0.000000 5 N 5.468523 3.895186 5.601523 2.836410 0.000000 6 N 5.941233 5.196114 6.232341 3.089945 1.352118 7 N 7.652981 5.366705 5.653503 4.473266 2.188389 8 N 2.551934 5.244790 7.428729 2.780664 4.360997 9 N 9.344259 12.670441 13.201551 9.032719 10.132673 10 C 7.223337 5.871452 6.210225 4.053978 2.082861 11 C 6.630890 4.059548 5.231610 3.786487 1.345149 12 C 4.113021 3.000333 5.821064 2.421939 1.446947 13 C 4.043262 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875508 2.437282 3.847409 15 C 3.701017 3.808547 5.598561 2.951678 5.053429 16 C 1.736377 4.212670 7.168930 2.944443 4.266225 17 C 1.719250 6.320119 9.538664 5.000040 5.935848 18 C 2.540901 6.332730 8.802875 4.100833 5.337438 19 C 8.190257 11.558785 12.301853 8.003247 9.138910 20 C 3.985958 7.618194 9.510001 4.777723 6.036219 21 C 4.702077 8.696951 10.858533 6.093788 7.020777 22 C 6.074454 9.922241 11.660871 6.979757 7.924424 23 C 6.760554 10.195355 11.253555 6.785587 7.969832 24 C 6.291628 9.296959 9.958358 5.633295 7.115856 25 C 4.977302 7.979787 9.015297 4.498320 6.099951 26 C 5.268110 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648915 3.661567 28 C 7.587670 4.072628 1.343918 4.032009 4.678480 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912362 2.344316 3.604249 4.792625 4.721436 31 C 5.598888 1.358205 4.058528 3.679693 3.692293 32 H 8.002583 6.945597 6.871609 4.782270 3.124724 33 H 6.827758 3.467167 4.998616 4.269095 2.134750 34 H 4.145756 4.777144 5.742487 0.975546 3.193694 35 H 2.841844 2.273529 6.216354 3.353539 4.124199 36 H 2.455346 7.231727 10.616986 6.063106 6.863545 37 H 4.426094 8.698987 11.377760 6.591618 7.270199 38 H 6.772662 10.780023 12.705993 7.999396 8.770063 39 H 7.115435 9.742422 9.805934 5.820223 7.443042 40 H 4.917233 7.367414 8.011181 3.651112 5.606860 41 H 6.571764 4.508057 2.586576 2.254009 3.769986 42 H 8.859713 4.504208 2.586969 5.985058 6.122849 43 H 7.344883 2.553703 4.504946 5.759096 5.450234 44 H 4.190017 2.293871 6.125119 3.357583 2.075242 45 H 3.523562 3.817227 6.768094 2.732916 2.039728 46 H 4.200594 4.644564 5.473272 2.609305 5.166146 47 H 3.440321 4.394062 6.573446 3.932697 5.958969 48 H 4.593699 3.479809 4.883606 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405330 0.000000 9 N 9.127644 11.195703 7.630030 0.000000 10 C 1.317289 1.358439 5.702909 9.877575 0.000000 11 C 2.201566 1.317425 5.651722 11.291438 2.085883 12 C 2.434166 3.601575 3.366749 10.030107 3.471992 13 C 3.305457 4.411155 2.973661 10.014694 4.294753 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180153 10.371374 6.778243 16 C 4.701736 6.426041 1.299697 8.886656 5.971582 17 C 6.024717 8.043395 2.302628 7.750570 7.337487 18 C 5.222969 7.351341 1.381473 6.858665 6.522161 19 C 8.198850 10.327654 6.489940 1.156987 9.035083 20 C 5.596442 7.832391 2.467079 5.385032 6.807972 21 C 6.496102 8.747437 3.729608 4.825977 7.662663 22 C 7.214326 9.458699 4.874466 3.504821 8.268967 23 C 7.142354 9.340841 5.087481 2.591568 8.101183 24 C 6.330183 8.485305 4.253423 3.507516 7.291650 25 C 5.505190 7.692097 2.874886 4.829069 6.604151 26 C 4.049403 4.385664 4.434309 11.357790 4.680791 27 C 4.428620 4.484341 5.199636 11.543094 4.807032 28 C 5.516948 5.070729 6.545650 12.860901 5.664439 29 C 6.207320 5.543457 7.212755 13.939281 6.343541 30 C 5.943764 5.459932 6.686795 13.796036 6.248117 31 C 4.931891 4.901222 5.360139 12.569319 5.465813 32 H 2.097562 2.150169 6.317987 9.564765 1.080791 33 H 3.230397 2.144058 6.154380 12.243365 3.145152 34 H 3.198010 4.967342 1.952884 8.165278 4.324418 35 H 5.089132 6.144590 3.317533 10.940726 6.149936 36 H 6.896266 8.937458 3.344529 7.700273 8.193658 37 H 6.861475 9.070825 4.065391 5.629679 8.054730 38 H 8.040460 10.265511 5.831519 3.484194 9.062684 39 H 6.593093 8.630210 4.893828 3.489312 7.431959 40 H 5.103702 7.182365 2.528711 5.642977 6.180094 41 H 4.215578 4.531980 4.952704 10.747929 4.598486 42 H 7.154842 6.270289 8.285655 14.942879 7.170451 43 H 6.736184 6.136521 7.440092 14.699240 7.017244 44 H 3.260699 3.963288 4.084137 10.962311 4.120353 45 H 2.510913 4.179302 2.755035 9.206324 3.738940 46 H 5.626183 6.940565 3.005885 9.654576 6.647225 47 H 6.630826 7.919945 3.470570 10.541490 7.735751 48 H 6.094849 6.952461 4.187739 11.337931 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892661 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975922 2.527142 1.506716 2.481795 17 C 7.231242 4.806194 4.827128 3.916586 4.667187 18 C 6.671951 4.391132 4.280202 3.673765 4.351440 19 C 10.336912 8.958745 8.936021 8.923497 9.275015 20 C 7.371764 5.364809 5.292377 4.938436 5.488192 21 C 8.350977 6.398482 6.529389 6.144782 6.774783 22 C 9.221304 7.474613 7.595048 7.342056 7.890833 23 C 9.219824 7.666271 7.631697 7.541353 7.940105 24 C 8.340925 6.828338 6.606660 6.600960 6.881505 25 C 7.374091 5.634988 5.353980 5.240914 5.571462 26 C 3.312532 2.514834 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621631 3.665336 28 C 4.381829 4.716009 3.805715 4.764999 4.657184 29 C 4.702323 5.073128 4.347236 5.118541 5.097989 30 C 4.384546 4.384828 3.844026 4.417015 4.640883 31 C 3.694733 3.103790 2.557415 3.121951 3.619508 32 H 3.128973 4.458040 5.221407 6.626499 7.627085 33 H 1.080455 2.865655 3.583176 4.880841 5.917542 34 H 4.342243 2.648814 1.931197 2.502541 3.100603 35 H 4.928396 2.743329 2.164446 1.092082 2.154364 36 H 8.155232 5.767164 5.886473 4.952467 5.664041 37 H 8.594315 6.547997 6.815919 6.306833 7.048563 38 H 10.055353 8.333218 8.554547 8.271960 8.869198 39 H 8.587966 7.285953 6.949534 7.077620 7.224029 40 H 6.829178 5.151110 4.640620 4.617624 4.799041 41 H 3.990295 3.823663 2.730554 3.865593 3.818444 42 H 5.532897 6.119876 5.430001 6.168893 6.061747 43 H 5.036889 5.061330 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183940 2.822209 4.232528 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056032 4.216840 2.778459 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933113 3.762761 2.453494 2.418334 25 C 4.158846 3.753468 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767534 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556399 7.393287 28 C 6.129544 8.535115 7.920948 11.893989 8.770883 29 C 6.575779 8.987955 8.559433 12.933106 9.559752 30 C 5.868212 8.213346 7.964285 12.739840 9.098864 31 C 4.528701 6.855398 6.612108 11.493215 7.768672 32 H 6.751824 7.928904 7.026132 8.816106 7.098812 33 H 5.744777 7.656036 7.228768 11.259741 8.076935 34 H 2.467274 4.218273 3.204009 7.109716 3.804244 35 H 2.119875 4.263836 4.331059 9.801468 5.703164 36 H 3.490499 1.079167 2.204086 6.596984 2.931636 37 H 4.821455 2.743440 2.723898 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870462 4.631784 2.673000 3.401125 40 H 3.779622 4.020349 2.684838 4.592613 2.146828 41 H 4.903424 7.154517 6.304343 9.804176 6.939060 42 H 7.639337 10.053450 9.635282 13.952132 10.629982 43 H 6.507180 8.765588 8.657463 13.625010 9.866912 44 H 3.397380 5.168244 5.019740 9.875368 6.133309 45 H 2.561051 3.946396 3.543886 8.121168 4.481850 46 H 2.769889 4.797999 4.201683 8.595256 5.103354 47 H 2.685929 4.466477 4.389504 9.436534 5.581852 48 H 3.436698 5.699857 5.407988 10.257091 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040467 9.082109 9.041513 7.941072 6.731895 27 C 8.716788 9.626875 9.388700 8.175422 7.089920 28 C 10.096956 11.008860 10.748982 9.515141 8.452051 29 C 10.847967 11.858899 11.725690 10.547449 9.403852 30 C 10.320664 11.430103 11.458567 10.375082 9.144388 31 C 8.965949 10.097710 10.184762 9.151930 7.891076 32 H 7.860150 8.297195 8.026017 7.273381 6.779054 33 H 9.085002 10.039394 10.093013 9.195289 8.148761 34 H 5.125510 6.013254 5.855766 4.742153 3.559089 35 H 6.797693 8.066540 8.396160 7.543696 6.170762 36 H 2.929150 4.245965 5.260106 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077280 8.707452 7.441518 6.456916 42 H 11.925000 12.925364 12.764089 11.565589 10.443190 43 H 11.041040 12.202619 12.315043 11.278531 10.015375 44 H 7.088312 8.241862 8.554310 7.783704 6.553547 45 H 5.413201 6.510416 6.809729 6.096546 4.911491 46 H 6.457070 7.444768 7.323649 6.168437 4.938061 47 H 6.777583 7.933560 8.086894 7.122857 5.810653 48 H 7.837585 8.941634 8.944124 7.835854 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654473 5.647892 6.481392 7.248870 7.254945 33 H 3.143350 3.631259 4.037487 4.053793 3.611999 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308627 8.323802 9.604948 10.027236 9.208447 37 H 8.336685 9.153066 10.518476 11.155165 10.503843 38 H 10.057374 10.647607 12.031184 12.851073 12.375875 39 H 8.167580 8.218635 9.506692 10.631975 10.600605 40 H 5.917578 6.159547 7.500005 8.501774 8.334663 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024984 45 H 3.460289 4.489796 5.708507 6.125771 5.418169 46 H 3.319370 3.650643 4.732861 5.439515 5.223028 47 H 4.010417 4.727009 5.639303 5.963913 5.412877 48 H 2.673592 3.195738 3.931869 4.243829 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953901 4.925418 0.000000 35 H 2.823180 7.125533 4.807302 3.501508 0.000000 36 H 7.853488 8.734447 8.586588 5.257771 5.208228 37 H 9.127868 8.318800 9.264443 5.652928 6.806478 38 H 11.028378 9.047240 10.877938 7.035132 8.933806 39 H 9.452446 7.325366 9.465575 5.024969 8.083094 40 H 7.139333 6.424805 7.563084 2.775586 5.630847 41 H 3.363095 5.297687 4.176874 3.177365 4.518862 42 H 3.383894 8.033398 4.818172 6.932241 6.048321 43 H 2.131927 8.044210 4.130806 6.555809 4.557424 44 H 2.788380 5.156169 2.700323 3.637925 2.575054 45 H 4.093897 4.587233 3.794582 2.552579 3.023262 46 H 4.244816 7.389567 6.232604 2.674057 3.059627 47 H 4.434445 8.579521 6.846442 3.908771 2.518379 48 H 3.076383 7.890698 5.746285 3.772777 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317556 0.000000 38 H 4.709893 2.457949 0.000000 39 H 6.280804 4.949933 4.294680 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829114 10.120245 7.382035 5.480845 42 H 11.088651 12.237547 13.922635 11.609447 9.521000 43 H 9.711308 11.140035 13.116350 11.557239 9.248372 44 H 6.064000 7.097142 9.046842 8.298523 6.114115 45 H 4.854881 5.511962 7.326733 6.668247 4.602300 46 H 5.806271 6.889197 8.469983 6.394373 4.056871 47 H 5.354078 6.961436 8.863517 7.541192 5.151352 48 H 6.693223 8.111946 9.929903 8.103388 5.716825 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955854 4.499717 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491635 6.394375 6.056846 4.763873 4.403371 47 H 4.895424 6.878318 5.991854 4.922462 4.823799 48 H 3.557348 5.139907 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936251914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000052 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2598 2526. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2951 930. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000000513 -0.000000511 2 9 0.000000119 0.000000084 0.000000053 3 9 0.000000536 0.000000873 0.000000404 4 8 -0.000000077 0.000000206 0.000000159 5 7 -0.000000051 0.000000147 0.000000170 6 7 -0.000000360 0.000000050 0.000000581 7 7 -0.000000651 0.000000357 0.000000635 8 7 0.000000115 -0.000000238 -0.000000176 9 7 -0.000000460 -0.000000415 -0.000000132 10 6 -0.000000249 0.000000116 0.000000821 11 6 0.000000012 0.000000487 0.000000570 12 6 -0.000000318 -0.000000029 0.000000284 13 6 0.000000363 0.000000091 -0.000000059 14 6 0.000000095 -0.000000081 -0.000000214 15 6 0.000000551 0.000000098 -0.000000385 16 6 -0.000000074 -0.000000089 -0.000000376 17 6 -0.000000327 -0.000000564 -0.000000346 18 6 -0.000000109 -0.000000375 -0.000000438 19 6 -0.000000134 -0.000000602 0.000000092 20 6 -0.000000150 -0.000000478 -0.000000142 21 6 -0.000000434 -0.000000502 -0.000000443 22 6 -0.000000526 -0.000000591 -0.000000199 23 6 -0.000000356 -0.000000391 -0.000000201 24 6 -0.000000038 -0.000000244 -0.000000231 25 6 -0.000000335 -0.000000163 -0.000000235 26 6 0.000000136 0.000000345 0.000000104 27 6 0.000000301 0.000000545 0.000000176 28 6 0.000000582 0.000000615 0.000000159 29 6 0.000000456 0.000000652 0.000000314 30 6 0.000000344 0.000000449 0.000000115 31 6 0.000000314 0.000000210 0.000000095 32 1 -0.000000368 0.000000258 0.000000862 33 1 -0.000000087 0.000000158 0.000000639 34 1 0.000000057 0.000000098 -0.000000012 35 1 0.000000148 -0.000000085 -0.000000310 36 1 -0.000000250 -0.000000724 -0.000000551 37 1 -0.000000467 -0.000000747 -0.000000433 38 1 -0.000000532 -0.000000811 -0.000000269 39 1 -0.000000022 -0.000000086 -0.000000033 40 1 0.000000022 -0.000000025 -0.000000172 41 1 0.000000364 0.000000504 0.000000204 42 1 0.000000583 0.000000768 0.000000274 43 1 0.000000374 0.000000414 0.000000099 44 1 -0.000000131 -0.000000014 0.000000120 45 1 -0.000000194 -0.000000123 0.000000143 46 1 0.000000369 0.000000148 -0.000000353 47 1 0.000000354 -0.000000038 -0.000000545 48 1 0.000000479 0.000000256 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 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 0.000000287 RMS 0.000000071 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= -2.86D-11 DEPred=-5.34D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 Eigenvalues --- 0.00164 0.00258 0.00323 0.00367 0.00787 Eigenvalues --- 0.00981 0.01034 0.01347 0.01581 0.01661 Eigenvalues --- 0.01826 0.01924 0.02014 0.02123 0.02132 Eigenvalues --- 0.02177 0.02191 0.02217 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02263 0.02268 Eigenvalues --- 0.02287 0.02295 0.02308 0.02332 0.02345 Eigenvalues --- 0.02515 0.02570 0.02596 0.03318 0.04353 Eigenvalues --- 0.04739 0.05026 0.05124 0.05471 0.05576 Eigenvalues --- 0.05658 0.05972 0.06601 0.06876 0.06964 Eigenvalues --- 0.07255 0.08310 0.09059 0.09550 0.12706 Eigenvalues --- 0.15463 0.15598 0.15864 0.15989 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16030 0.16046 0.16688 0.17473 0.17626 Eigenvalues --- 0.19256 0.19404 0.21084 0.22033 0.22289 Eigenvalues --- 0.22885 0.23071 0.23320 0.23566 0.23816 Eigenvalues --- 0.24104 0.24655 0.24924 0.24988 0.25068 Eigenvalues --- 0.25131 0.25420 0.25845 0.26196 0.26759 Eigenvalues --- 0.28007 0.29300 0.29572 0.30491 0.31225 Eigenvalues --- 0.32907 0.34048 0.34341 0.34615 0.34726 Eigenvalues --- 0.34743 0.34952 0.35063 0.35297 0.35473 Eigenvalues --- 0.35534 0.35570 0.35592 0.35627 0.35657 Eigenvalues --- 0.35860 0.36013 0.36105 0.36338 0.37790 Eigenvalues --- 0.39671 0.39906 0.40506 0.42476 0.42845 Eigenvalues --- 0.43443 0.44428 0.46098 0.46320 0.46651 Eigenvalues --- 0.47278 0.47297 0.47534 0.47955 0.48323 Eigenvalues --- 0.48508 0.49089 0.50394 0.52129 0.52319 Eigenvalues --- 0.53128 0.53987 0.55605 0.59759 0.62188 Eigenvalues --- 0.66583 0.81325 1.30146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.19761398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67941 0.32059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84351 -0.00000 -0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57677 0.00000 0.00000 -0.00000 0.00000 2.57677 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.526753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973904 7.928253 6.666797 2 9 0 -2.010739 10.807686 2.820759 3 9 0 2.349013 9.406344 -0.071950 4 8 0 1.087310 8.425771 4.448299 5 7 0 1.127536 11.186777 5.096719 6 7 0 2.119172 10.907675 5.972495 7 7 0 2.735345 12.581988 4.589391 8 7 0 -0.487350 7.382558 6.488945 9 7 0 3.761470 4.252727 11.999757 10 6 0 3.055892 11.767498 5.628242 11 6 0 1.517484 12.184089 4.282634 12 6 0 -0.104800 10.428553 5.106726 13 6 0 -0.056365 9.192572 4.169301 14 6 0 -1.346836 8.332261 4.367489 15 6 0 -1.354433 7.107848 3.441632 16 6 0 -1.471174 7.876929 5.798365 17 6 0 -2.190568 7.235635 8.031526 18 6 0 -0.870983 7.018648 7.765214 19 6 0 2.981973 4.723801 11.286250 20 6 0 0.123610 6.437373 8.684357 21 6 0 -0.112498 6.380298 10.061752 22 6 0 0.818365 5.817774 10.916924 23 6 0 2.013414 5.306417 10.402803 24 6 0 2.264334 5.366734 9.029867 25 6 0 1.324696 5.928435 8.182160 26 6 0 0.058722 9.653787 2.719806 27 6 0 1.168858 9.310343 1.952776 28 6 0 1.266857 9.753447 0.645388 29 6 0 0.295526 10.538308 0.050608 30 6 0 -0.817123 10.888804 0.804694 31 6 0 -0.912044 10.444211 2.109790 32 1 0 4.002416 11.814543 6.147848 33 1 0 0.888636 12.583474 3.500059 34 1 0 0.945319 8.005934 5.317359 35 1 0 -2.208103 8.961274 4.132532 36 1 0 -2.740513 7.011535 8.932604 37 1 0 -1.024890 6.794519 10.475510 38 1 0 0.629581 5.779360 11.983384 39 1 0 3.192210 4.971521 8.633070 40 1 0 1.514459 5.970908 7.116931 41 1 0 1.950851 8.701008 2.384540 42 1 0 0.412444 10.864220 -0.975670 43 1 0 -1.611958 11.500803 0.395483 44 1 0 -0.927134 11.085604 4.823357 45 1 0 -0.254331 10.104961 6.136242 46 1 0 -0.464721 6.500679 3.615415 47 1 0 -2.238557 6.494287 3.627275 48 1 0 -1.365831 7.414832 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900085 0.000000 3 F 8.713720 5.416545 0.000000 4 O 4.654323 4.233239 4.794379 0.000000 5 N 5.468541 3.895185 5.601525 2.836410 0.000000 6 N 5.941249 5.196114 6.232346 3.089945 1.352119 7 N 7.652999 5.366705 5.653500 4.473261 2.188389 8 N 2.551934 5.244788 7.428728 2.780662 4.360990 9 N 9.344261 12.670433 13.201549 9.032715 10.132650 10 C 7.223354 5.871452 6.210227 4.053976 2.082861 11 C 6.630909 4.059547 5.231607 3.786483 1.345149 12 C 4.113038 3.000332 5.821064 2.421939 1.446947 13 C 4.043269 2.871713 4.880549 1.404926 2.497715 14 C 2.845591 2.993472 5.875507 2.437282 3.847409 15 C 3.701006 3.808546 5.598558 2.951679 5.053429 16 C 1.736377 4.212672 7.168929 2.944444 4.266227 17 C 1.719250 6.320125 9.538664 5.000043 5.935860 18 C 2.540901 6.332732 8.802875 4.100834 5.337439 19 C 8.190258 11.558779 12.301852 8.003243 9.138889 20 C 3.985958 7.618193 9.510001 4.777723 6.036212 21 C 4.702076 8.696957 10.858541 6.093797 7.020789 22 C 6.074454 9.922244 11.660878 6.979763 7.924429 23 C 6.760555 10.195350 11.253554 6.785584 7.969815 24 C 6.291630 9.296947 9.958348 5.633281 7.115818 25 C 4.977304 7.979776 9.015287 4.498306 6.099916 26 C 5.268115 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648915 3.661569 28 C 7.587672 4.072628 1.343918 4.032009 4.678482 29 C 7.827868 3.614576 2.348014 4.942612 5.155190 30 C 6.912368 2.344316 3.604249 4.792625 4.721436 31 C 5.598895 1.358205 4.058528 3.679693 3.692294 32 H 8.002600 6.945596 6.871612 4.782268 3.124724 33 H 6.827777 3.467167 4.998610 4.269090 2.134750 34 H 4.145760 4.777144 5.742487 0.975546 3.193689 35 H 2.841845 2.273530 6.216355 3.353539 4.124198 36 H 2.455346 7.231734 10.616986 6.063109 6.863561 37 H 4.426093 8.699001 11.377775 6.591634 7.270231 38 H 6.772661 10.780030 12.706004 7.999407 8.770079 39 H 7.115437 9.742405 9.805917 5.820202 7.442987 40 H 4.917236 7.367396 8.011162 3.651083 5.606804 41 H 6.571764 4.508057 2.586576 2.254009 3.769988 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344889 2.553703 4.504947 5.759096 5.450234 44 H 4.190037 2.293869 6.125119 3.357583 2.075242 45 H 3.523581 3.817226 6.768095 2.732917 2.039728 46 H 4.200584 4.644562 5.473266 2.609305 5.166145 47 H 3.440303 4.394063 6.573443 3.932697 5.958969 48 H 4.593689 3.479807 4.883604 3.355290 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405321 0.000000 9 N 9.127615 11.195670 7.630030 0.000000 10 C 1.317289 1.358439 5.702900 9.877541 0.000000 11 C 2.201566 1.317425 5.651714 11.291411 2.085883 12 C 2.434166 3.601575 3.366743 10.030092 3.471992 13 C 3.305458 4.411152 2.973658 10.014688 4.294752 14 C 4.606736 5.896917 2.478150 10.049323 5.724890 15 C 5.736714 6.928914 3.180160 10.371388 6.778242 16 C 4.701737 6.426041 1.299697 8.886656 5.971582 17 C 6.024728 8.043408 2.302628 7.750571 7.337500 18 C 5.222969 7.351341 1.381474 6.858665 6.522160 19 C 8.198824 10.327625 6.489941 1.156987 9.035052 20 C 5.596433 7.832381 2.467080 5.385033 6.807962 21 C 6.496116 8.747451 3.729610 4.825977 7.662677 22 C 7.214331 9.458704 4.874468 3.504821 8.268972 23 C 7.142332 9.340818 5.087482 2.591568 8.101157 24 C 6.330136 8.485256 4.253422 3.507517 7.291598 25 C 5.505146 7.692053 2.874884 4.829070 6.604103 26 C 4.049405 4.385661 4.434308 11.357785 4.680791 27 C 4.428624 4.484338 5.199635 11.543090 4.807032 28 C 5.516952 5.070726 6.545649 12.860898 5.664440 29 C 6.207323 5.543455 7.212755 13.939277 6.343542 30 C 5.943766 5.459930 6.686794 13.796031 6.248117 31 C 4.931892 4.901220 5.360138 12.569313 5.465813 32 H 2.097562 2.150169 6.317977 9.564725 1.080792 33 H 3.230397 2.144057 6.154373 12.243341 3.145152 34 H 3.198005 4.967333 1.952883 8.165274 4.324411 35 H 5.089131 6.144589 3.317532 10.940724 6.149934 36 H 6.896281 8.937476 3.344529 7.700275 8.193675 37 H 6.861510 9.070863 4.065395 5.629679 8.054769 38 H 8.040478 10.265531 5.831522 3.484194 9.062704 39 H 6.593026 8.630137 4.893825 3.489313 7.431882 40 H 5.103634 7.182298 2.528707 5.642977 6.180021 41 H 4.215582 4.531976 4.952703 10.747927 4.598487 42 H 7.154845 6.270287 8.285654 14.942875 7.170452 43 H 6.736185 6.136519 7.440091 14.699234 7.017244 44 H 3.260699 3.963289 4.084132 10.962296 4.120354 45 H 2.510913 4.179303 2.755027 9.206309 3.738940 46 H 5.626184 6.940559 3.005894 9.654593 6.647222 47 H 6.630826 7.919942 3.470577 10.541507 7.735749 48 H 6.094851 6.952458 4.187745 11.337945 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800845 2.546285 1.563563 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975925 2.527143 1.506716 2.481795 17 C 7.231255 4.806206 4.827133 3.916585 4.667182 18 C 6.671951 4.391133 4.280203 3.673765 4.351442 19 C 10.336888 8.958732 8.936016 8.923499 9.275027 20 C 7.371757 5.364805 5.292376 4.938437 5.488198 21 C 8.350990 6.398493 6.529396 6.144785 6.774786 22 C 9.221309 7.474618 7.595053 7.342059 7.890838 23 C 9.219804 7.666260 7.631693 7.541354 7.940116 24 C 8.340884 6.828312 6.606647 6.600960 6.881520 25 C 7.374054 5.634963 5.353966 5.240913 5.571476 26 C 3.312529 2.514834 1.525451 2.537102 2.999974 27 C 3.715938 3.580502 2.535355 3.621630 3.665333 28 C 4.381825 4.716010 3.805715 4.764998 4.657181 29 C 4.702321 5.073129 4.347236 5.118541 5.097986 30 C 4.384544 4.384828 3.844026 4.417015 4.640881 31 C 3.694731 3.103790 2.557415 3.121951 3.619506 32 H 3.128973 4.458040 5.221406 6.626498 7.627084 33 H 1.080455 2.865655 3.583173 4.880839 5.917538 34 H 4.342236 2.648811 1.931196 2.502543 3.100608 35 H 4.928395 2.743328 2.164446 1.092082 2.154364 36 H 8.155249 5.767178 5.886479 4.952467 5.664033 37 H 8.594349 6.548023 6.815935 6.306839 7.048561 38 H 10.055371 8.333231 8.554556 8.271964 8.869201 39 H 8.587906 7.285915 6.949514 7.077619 7.224048 40 H 6.829119 5.151070 4.640596 4.617621 4.799062 41 H 3.990291 3.823664 2.730554 3.865592 3.818442 42 H 5.532895 6.119876 5.430001 6.168892 6.061744 43 H 5.036887 5.061329 4.689296 5.087905 5.351952 44 H 2.734083 1.090068 2.183940 2.822209 4.232528 45 H 3.301207 1.089484 2.177269 2.732128 4.177779 46 H 6.056027 4.216840 2.778458 2.167587 1.091074 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607399 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228051 0.000000 21 C 4.718302 3.028497 2.501375 3.717409 1.398650 22 C 5.973420 4.403354 3.772170 2.452423 2.418872 23 C 6.320659 5.197913 4.267125 1.434582 2.793470 24 C 5.540551 4.933115 3.762762 2.453494 2.418334 25 C 4.158845 3.753471 2.486647 3.719286 1.397793 26 C 3.869798 6.254690 5.767535 10.306994 6.776828 27 C 4.879856 7.248542 6.572462 10.556396 7.393286 28 C 6.129544 8.535116 7.920948 11.893986 8.770883 29 C 6.575780 8.987957 8.559433 12.933102 9.559751 30 C 5.868213 8.213349 7.964286 12.739836 9.098863 31 C 4.528702 6.855402 6.612109 11.493210 7.768671 32 H 6.751825 7.928916 7.026131 8.816071 7.098801 33 H 5.744779 7.656049 7.228770 11.259720 8.076929 34 H 2.467276 4.218276 3.204011 7.109713 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596987 2.931637 37 H 4.821459 2.743436 2.723898 4.582590 2.157507 38 H 6.860571 5.068645 4.645480 2.670946 3.401848 39 H 6.182563 5.870465 4.631785 2.673000 3.401125 40 H 3.779621 4.020353 2.684839 4.592613 2.146829 41 H 4.903423 7.154518 6.304343 9.804174 6.939059 42 H 7.639337 10.053452 9.635282 13.952129 10.629982 43 H 6.507182 8.765592 8.657465 13.625005 9.866912 44 H 3.397384 5.168257 5.019742 9.875355 6.133305 45 H 2.561054 3.946410 3.543888 8.121154 4.481845 46 H 2.769888 4.797995 4.201687 8.595273 5.103363 47 H 2.685927 4.466467 4.389505 9.436549 5.581859 48 H 3.436698 5.699852 5.407990 10.257104 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406761 1.384570 0.000000 26 C 8.040474 9.082114 9.041510 7.941060 6.731883 27 C 8.716796 9.626880 9.388698 8.175411 7.089909 28 C 10.096964 11.008865 10.748980 9.515130 8.452041 29 C 10.847974 11.858904 11.725688 10.547439 9.403842 30 C 10.320671 11.430108 11.458564 10.375072 9.144378 31 C 8.965955 10.097714 10.184758 9.151918 7.891065 32 H 7.860165 8.297199 8.025988 7.273322 6.779003 33 H 9.085014 10.039399 10.092996 9.195252 8.148727 34 H 5.125518 6.013259 5.855763 4.742140 3.559074 35 H 6.797694 8.066540 8.396159 7.543693 6.170759 36 H 2.929146 4.245963 5.260108 5.269091 4.273430 37 H 1.084082 2.132244 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281466 9.077286 8.707451 7.441507 6.456905 42 H 11.925007 12.925369 12.764087 11.565579 10.443180 43 H 11.041046 12.202622 12.315039 11.278520 10.015365 44 H 7.088322 8.241866 8.554299 7.783679 6.553524 45 H 5.413212 6.510420 6.809717 6.096519 4.911464 46 H 6.457075 7.444777 7.323664 6.168457 4.938080 47 H 6.777581 7.933562 8.086907 7.122878 5.810674 48 H 7.837588 8.941640 8.944135 7.835868 6.553263 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654473 5.647893 6.481393 7.248871 7.254946 33 H 3.143345 3.631253 4.037481 4.053787 3.611996 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034483 4.986287 5.041557 4.089585 36 H 7.308630 8.323803 9.604950 10.027239 9.208451 37 H 8.336700 9.153081 10.518491 11.155179 10.503857 38 H 10.057383 10.647618 12.031195 12.851083 12.375883 39 H 8.167561 8.218616 9.506674 10.631958 10.600587 40 H 5.917557 6.159526 7.499985 8.501756 8.334645 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460289 4.489797 5.708507 6.125771 5.418168 46 H 3.319367 3.650637 4.732855 5.439510 5.223024 47 H 4.010416 4.727007 5.639301 5.963911 5.412876 48 H 2.673591 3.195737 3.931867 4.243826 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122778 4.159046 0.000000 34 H 4.436608 4.953893 4.925411 0.000000 35 H 2.823182 7.125531 4.807302 3.501509 0.000000 36 H 7.853493 8.734464 8.586605 5.257774 5.208228 37 H 9.127883 8.318840 9.264475 5.652943 6.806481 38 H 11.028386 9.047261 10.877954 7.035141 8.933807 39 H 9.452428 7.325279 9.465520 5.024949 8.083090 40 H 7.139314 6.424728 7.563032 2.775555 5.630843 41 H 3.363095 5.297689 4.176868 3.177365 4.518862 42 H 3.383894 8.033400 4.818168 6.932241 6.048322 43 H 2.131927 8.044211 4.130804 6.555809 4.557426 44 H 2.788379 5.156170 2.700325 3.637923 2.575054 45 H 4.093897 4.587233 3.794583 2.552577 3.023260 46 H 4.244813 7.389565 6.232598 2.674064 3.059627 47 H 4.434444 8.579520 6.846439 3.908776 2.518380 48 H 3.076381 7.890698 5.746280 3.772783 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317546 0.000000 38 H 4.709889 2.457948 0.000000 39 H 6.280810 4.949933 4.294680 0.000000 40 H 4.741768 4.290300 4.949956 2.472306 0.000000 41 H 8.230453 8.829129 10.120256 7.382016 5.480822 42 H 11.088653 12.237561 13.922645 11.609430 9.520983 43 H 9.711313 11.140049 13.116358 11.557222 9.248355 44 H 6.064016 7.097168 9.046854 8.298488 6.114079 45 H 4.854897 5.511990 7.326746 6.668208 4.602257 46 H 5.806265 6.889197 8.469989 6.394398 4.056898 47 H 5.354066 6.961425 8.863515 7.541221 5.151383 48 H 6.693216 8.111946 9.929907 8.103406 5.716843 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955854 4.499716 0.000000 45 H 4.572656 7.183338 6.061999 1.771437 0.000000 46 H 3.491630 6.394370 6.056843 4.763873 4.403372 47 H 4.895421 6.878316 5.991854 4.922463 4.823799 48 H 3.557348 5.139904 4.555417 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938556095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000001 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000055 -0.000000490 -0.000000586 2 9 0.000000138 0.000000058 0.000000031 3 9 0.000000470 0.000000901 0.000000449 4 8 -0.000000134 0.000000293 0.000000087 5 7 -0.000000031 -0.000000454 0.000000589 6 7 -0.000000559 0.000000341 0.000000179 7 7 -0.000000204 0.000000437 0.000000886 8 7 0.000000156 -0.000000357 0.000000115 9 7 -0.000000306 -0.000000522 0.000000017 10 6 -0.000000352 0.000000096 0.000000754 11 6 -0.000000021 0.000000495 0.000000637 12 6 -0.000000181 0.000000133 0.000000355 13 6 0.000000459 0.000000137 -0.000000105 14 6 0.000000037 -0.000000235 -0.000000252 15 6 0.000000614 0.000000085 -0.000000412 16 6 -0.000000239 0.000000007 -0.000000384 17 6 -0.000000079 -0.000000591 -0.000000366 18 6 -0.000000130 -0.000000335 -0.000000552 19 6 -0.000000567 -0.000000321 -0.000000302 20 6 -0.000000188 -0.000000437 -0.000000249 21 6 -0.000000308 -0.000000521 -0.000000416 22 6 -0.000000146 -0.000000736 -0.000000265 23 6 -0.000000405 -0.000000368 -0.000000257 24 6 -0.000000122 -0.000000274 0.000000067 25 6 -0.000000256 -0.000000265 -0.000000062 26 6 0.000000165 0.000000329 0.000000059 27 6 0.000000235 0.000000581 0.000000205 28 6 0.000000762 0.000000532 0.000000109 29 6 0.000000408 0.000000671 0.000000331 30 6 0.000000312 0.000000463 0.000000090 31 6 0.000000258 0.000000205 0.000000203 32 1 -0.000000417 0.000000272 0.000000828 33 1 -0.000000254 0.000000233 0.000000422 34 1 0.000000010 0.000000059 0.000000078 35 1 0.000000158 -0.000000074 -0.000000330 36 1 -0.000000280 -0.000000744 -0.000000519 37 1 -0.000000514 -0.000000662 -0.000000427 38 1 -0.000000515 -0.000000744 -0.000000356 39 1 -0.000000160 -0.000000097 -0.000000018 40 1 -0.000000030 -0.000000070 -0.000000200 41 1 0.000000373 0.000000504 0.000000198 42 1 0.000000597 0.000000779 0.000000238 43 1 0.000000374 0.000000419 0.000000087 44 1 -0.000000159 -0.000000013 0.000000096 45 1 -0.000000192 -0.000000116 0.000000115 46 1 0.000000340 0.000000151 -0.000000360 47 1 0.000000349 -0.000000026 -0.000000538 48 1 0.000000476 0.000000273 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000901 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 0.000000421 RMS 0.000000078 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= -3.09D-11 DEPred=-1.53D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 Eigenvalues --- 0.00230 0.00272 0.00327 0.00383 0.00782 Eigenvalues --- 0.00985 0.01033 0.01356 0.01519 0.01652 Eigenvalues --- 0.01825 0.01924 0.02013 0.02122 0.02131 Eigenvalues --- 0.02177 0.02191 0.02217 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02268 Eigenvalues --- 0.02288 0.02294 0.02308 0.02327 0.02338 Eigenvalues --- 0.02515 0.02553 0.02597 0.03321 0.04316 Eigenvalues --- 0.04731 0.04994 0.05118 0.05463 0.05569 Eigenvalues --- 0.05652 0.05973 0.06591 0.06844 0.06964 Eigenvalues --- 0.07250 0.08312 0.09043 0.09513 0.12653 Eigenvalues --- 0.15448 0.15509 0.15866 0.15976 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16046 0.16690 0.17429 0.17624 Eigenvalues --- 0.19123 0.19391 0.21093 0.22030 0.22229 Eigenvalues --- 0.22806 0.23082 0.23240 0.23553 0.23802 Eigenvalues --- 0.24066 0.24656 0.24912 0.24988 0.25067 Eigenvalues --- 0.25131 0.25384 0.25842 0.26055 0.26619 Eigenvalues --- 0.27857 0.29261 0.29569 0.30435 0.31211 Eigenvalues --- 0.32895 0.33996 0.34267 0.34614 0.34700 Eigenvalues --- 0.34727 0.34952 0.35039 0.35298 0.35470 Eigenvalues --- 0.35534 0.35566 0.35589 0.35618 0.35655 Eigenvalues --- 0.35855 0.35980 0.36102 0.36327 0.37667 Eigenvalues --- 0.39618 0.39858 0.40501 0.42482 0.42845 Eigenvalues --- 0.43432 0.44296 0.45987 0.46102 0.46650 Eigenvalues --- 0.47260 0.47287 0.47522 0.47905 0.48315 Eigenvalues --- 0.48482 0.48977 0.50327 0.52148 0.52314 Eigenvalues --- 0.53114 0.53982 0.55573 0.59697 0.62233 Eigenvalues --- 0.66445 0.82036 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.81267633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30007832D-03 Skip linear search -- no minimum in search direction. 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 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11398 0.00000 0.00000 0.00001 0.00001 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11274 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23099 D6 -0.87997 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D10 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11144 -0.00000 0.00000 -0.00001 -0.00001 -3.11145 D13 0.03729 -0.00000 0.00000 -0.00001 -0.00001 0.03728 D14 -1.57842 -0.00000 0.00000 -0.00001 -0.00001 -1.57843 D15 2.56203 -0.00000 0.00000 -0.00001 -0.00001 2.56202 D16 0.52064 -0.00000 0.00000 -0.00001 -0.00001 0.52063 D17 1.52651 0.00000 0.00000 0.00001 0.00001 1.52651 D18 -0.61623 0.00000 0.00000 0.00001 0.00001 -0.61623 D19 -2.65762 0.00000 0.00000 0.00001 0.00001 -2.65761 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D27 -3.12036 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D28 0.01218 0.00000 0.00000 0.00000 0.00000 0.01218 D29 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 0.00000 0.00000 -0.00000 -0.00000 0.90251 D31 3.02019 -0.00000 0.00000 -0.00000 -0.00000 3.02019 D32 -1.14488 -0.00000 0.00000 -0.00000 -0.00000 -1.14489 D33 3.03231 0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13320 -0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 -0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95743 -0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 -0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08536 -0.00000 0.00000 0.00000 0.00000 1.08537 D41 -3.13282 -0.00000 0.00000 0.00000 0.00000 -3.13281 D42 3.12509 -0.00000 0.00000 0.00000 0.00000 3.12510 D43 -1.02829 0.00000 0.00000 0.00000 0.00000 -1.02828 D44 1.03672 0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01570 0.00000 0.00000 0.00000 0.00000 1.01570 D46 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D47 -1.07267 0.00000 0.00000 0.00000 0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 D50 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 D51 -1.06035 0.00000 0.00000 0.00000 0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 0.00000 0.00000 0.00000 1.04927 D54 0.99923 -0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09459 0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 -0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 0.00001 0.00001 -1.14491 D58 0.95045 0.00000 0.00000 0.00001 0.00001 0.95046 D59 3.04298 0.00000 0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11213 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38022 -0.00000 0.00000 -0.00001 -0.00001 2.38020 D64 -0.79137 -0.00000 0.00000 -0.00001 -0.00001 -0.79138 D65 -1.75134 -0.00000 0.00000 -0.00002 -0.00002 -1.75136 D66 1.36026 -0.00000 0.00000 -0.00001 -0.00001 1.36024 D67 0.31943 -0.00000 0.00000 -0.00001 -0.00001 0.31941 D68 -2.85216 0.00000 0.00000 -0.00001 -0.00001 -2.85217 D69 -0.01223 0.00000 0.00000 -0.00000 -0.00000 -0.01223 D70 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D71 3.10550 -0.00000 0.00000 -0.00000 -0.00000 3.10549 D72 -0.02146 -0.00000 0.00000 -0.00000 -0.00000 -0.02147 D73 2.84661 -0.00000 0.00000 -0.00006 -0.00006 2.84655 D74 -0.29801 -0.00000 0.00000 -0.00006 -0.00006 -0.29807 D75 -0.31034 -0.00000 0.00000 -0.00007 -0.00007 -0.31041 D76 2.82823 -0.00000 0.00000 -0.00007 -0.00007 2.82816 D77 3.12713 0.00000 0.00000 -0.00000 -0.00000 3.12713 D78 -0.03324 -0.00000 0.00000 -0.00000 -0.00000 -0.03324 D79 -0.01146 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13026 D82 0.00461 -0.00000 0.00000 0.00000 0.00000 0.00461 D83 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D84 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D94 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D95 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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 0.000045 0.000004 NO Predicted change in Energy=-3.075564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928253 6.666793 2 9 0 -2.010746 10.807673 2.820757 3 9 0 2.349023 9.406369 -0.071947 4 8 0 1.087315 8.425777 4.448299 5 7 0 1.127523 11.186779 5.096725 6 7 0 2.119152 10.907684 5.972511 7 7 0 2.735325 12.582007 4.589420 8 7 0 -0.487345 7.382548 6.488937 9 7 0 3.761464 4.252715 11.999755 10 6 0 3.055868 11.767515 5.628271 11 6 0 1.517471 12.184098 4.282648 12 6 0 -0.104810 10.428550 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346830 8.332250 4.367481 15 6 0 -1.354413 7.107837 3.441624 16 6 0 -1.471170 7.876920 5.798357 17 6 0 -2.190560 7.235639 8.031524 18 6 0 -0.870977 7.018646 7.765209 19 6 0 2.981969 4.723792 11.286248 20 6 0 0.123615 6.437371 8.684352 21 6 0 -0.112459 6.380374 10.061756 22 6 0 0.818401 5.817847 10.916929 23 6 0 2.013412 5.306410 10.402799 24 6 0 2.264297 5.366649 9.029854 25 6 0 1.324662 5.928354 8.182146 26 6 0 0.058723 9.653789 2.719804 27 6 0 1.168863 9.310354 1.952776 28 6 0 1.266863 9.753462 0.645389 29 6 0 0.295528 10.538318 0.050610 30 6 0 -0.817126 10.888804 0.804694 31 6 0 -0.912047 10.444207 2.109789 32 1 0 4.002386 11.814567 6.147886 33 1 0 0.888627 12.583478 3.500067 34 1 0 0.945322 8.005934 5.317357 35 1 0 -2.208101 8.961256 4.132519 36 1 0 -2.740503 7.011541 8.932604 37 1 0 -1.024820 6.794662 10.475517 38 1 0 0.629647 5.779495 11.983397 39 1 0 3.192143 4.971373 8.633051 40 1 0 1.514396 5.970768 7.116909 41 1 0 1.950859 8.701023 2.384541 42 1 0 0.412445 10.864233 -0.975667 43 1 0 -1.611964 11.500798 0.395482 44 1 0 -0.927145 11.085598 4.823353 45 1 0 -0.254345 10.104957 6.136240 46 1 0 -0.464699 6.500672 3.615414 47 1 0 -2.238536 6.494271 3.627261 48 1 0 -1.365805 7.414822 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233238 4.794381 0.000000 5 N 5.468524 3.895188 5.601525 2.836407 0.000000 6 N 5.941227 5.196115 6.232355 3.089947 1.352118 7 N 7.652981 5.366714 5.653516 4.473265 2.188389 8 N 2.551934 5.244786 7.428730 2.780662 4.360989 9 N 9.344257 12.670434 13.201557 9.032718 10.132655 10 C 7.223332 5.871457 6.210243 4.053980 2.082861 11 C 6.630894 4.059555 5.231611 3.786483 1.345149 12 C 4.113023 3.000330 5.821064 2.421938 1.446947 13 C 4.043263 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701017 3.808549 5.598559 2.951677 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320116 9.538664 5.000039 5.935843 18 C 2.540900 6.332725 8.802876 4.100831 5.337428 19 C 8.190254 11.558778 12.301859 8.003246 9.138893 20 C 3.985957 7.618189 9.510003 4.777722 6.036206 21 C 4.702077 8.696927 10.858521 6.093770 7.020727 22 C 6.074454 9.922220 11.660861 6.979741 7.924378 23 C 6.760551 10.195348 11.253560 6.785586 7.969816 24 C 6.291625 9.296969 9.958378 5.633311 7.115875 25 C 4.977298 7.979800 9.015317 4.498340 6.099977 26 C 5.268110 2.371569 3.619470 2.356631 3.023598 27 C 6.426089 3.620120 2.345527 2.648917 3.661570 28 C 7.587670 4.072628 1.343918 4.032011 4.678483 29 C 7.827864 3.614576 2.348014 4.942614 5.155192 30 C 6.912361 2.344317 3.604249 4.792626 4.721439 31 C 5.598887 1.358205 4.058528 3.679693 3.692296 32 H 8.002576 6.945602 6.871634 4.782273 3.124723 33 H 6.827765 3.467176 4.998606 4.269087 2.134750 34 H 4.145756 4.777143 5.742489 0.975546 3.193689 35 H 2.841845 2.273527 6.216352 3.353538 4.124201 36 H 2.455348 7.231725 10.616987 6.063105 6.863541 37 H 4.426094 8.698946 11.377733 6.591586 7.270122 38 H 6.772663 10.779992 12.705974 7.999373 8.769997 39 H 7.115431 9.742444 9.805968 5.820253 7.443085 40 H 4.917227 7.367442 8.011217 3.651157 5.606923 41 H 6.571764 4.508056 2.586576 2.254012 3.769988 42 H 8.859712 4.504208 2.586969 5.985059 6.122853 43 H 7.344881 2.553704 4.504946 5.759096 5.450237 44 H 4.190023 2.293867 6.125115 3.357583 2.075242 45 H 3.523562 3.817222 6.768096 2.732917 2.039727 46 H 4.200592 4.644567 5.473274 2.609306 5.166145 47 H 3.440322 4.394061 6.573442 3.932697 5.958968 48 H 4.593700 3.479811 4.883600 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405321 0.000000 9 N 9.127621 11.195674 7.630029 0.000000 10 C 1.317289 1.358439 5.702898 9.877545 0.000000 11 C 2.201565 1.317425 5.651715 11.291416 2.085883 12 C 2.434165 3.601575 3.366745 10.030098 3.471991 13 C 3.305459 4.411157 2.973659 10.014691 4.294756 14 C 4.606736 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180155 10.371379 6.778245 16 C 4.701731 6.426038 1.299698 8.886655 5.971577 17 C 6.024705 8.043387 2.302629 7.750566 7.337475 18 C 5.222954 7.351329 1.381473 6.858663 6.522145 19 C 8.198827 10.327627 6.489939 1.156987 9.035054 20 C 5.596423 7.832372 2.467079 5.385031 6.807950 21 C 6.496041 8.747376 3.729602 4.825977 7.662596 22 C 7.214268 9.458638 4.874462 3.504820 8.268901 23 C 7.142332 9.340817 5.087480 2.591568 8.101156 24 C 6.330204 8.485324 4.253427 3.507516 7.291670 25 C 5.505218 7.692122 2.874893 4.829069 6.604177 26 C 4.049410 4.385672 4.434308 11.357789 4.680801 27 C 4.428632 4.484351 5.199636 11.543096 4.807046 28 C 5.516960 5.070742 6.545650 12.860905 5.664456 29 C 6.207331 5.543471 7.212755 13.939282 6.343557 30 C 5.943772 5.459945 6.686794 13.796035 6.248129 31 C 4.931896 4.901232 5.360137 12.569316 5.465823 32 H 2.097562 2.150169 6.317974 9.564728 1.080791 33 H 3.230396 2.144058 6.154374 12.243345 3.145152 34 H 3.198008 4.967337 1.952882 8.165277 4.324415 35 H 5.089132 6.144595 3.317533 10.940725 6.149938 36 H 6.896254 8.937451 3.344529 7.700266 8.193645 37 H 6.861382 9.070732 4.065379 5.629681 8.054631 38 H 8.040379 10.265425 5.831513 3.484193 9.062592 39 H 6.593145 8.630259 4.893835 3.489312 7.432013 40 H 5.103774 7.182433 2.528723 5.642978 6.180167 41 H 4.215590 4.531987 4.952705 10.747934 4.598500 42 H 7.154853 6.270304 8.285655 14.942881 7.170468 43 H 6.736191 6.136534 7.440090 14.699238 7.017256 44 H 3.260697 3.963288 4.084137 10.962303 4.120352 45 H 2.510909 4.179301 2.755031 9.206316 3.738936 46 H 5.626184 6.940567 3.005886 9.654582 6.647227 47 H 6.630826 7.919947 3.470575 10.541500 7.735752 48 H 6.094849 6.952463 4.187740 11.337935 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481796 17 C 7.231239 4.806193 4.827128 3.916586 4.667189 18 C 6.671942 4.391127 4.280200 3.673764 4.351442 19 C 10.336892 8.958737 8.936018 8.923497 9.275020 20 C 7.371751 5.364803 5.292375 4.938436 5.488195 21 C 8.350926 6.398447 6.529369 6.144775 6.774791 22 C 9.221254 7.474582 7.595031 7.342051 7.890841 23 C 9.219805 7.666263 7.631694 7.541353 7.940110 24 C 8.340943 6.828357 6.606675 6.600966 6.881505 25 C 7.374116 5.635013 5.353998 5.240921 5.571460 26 C 3.312535 2.514833 1.525451 2.537102 2.999975 27 C 3.715943 3.580502 2.535355 3.621630 3.665334 28 C 4.381832 4.716009 3.805715 4.764998 4.657183 29 C 4.702328 5.073127 4.347236 5.118540 5.097988 30 C 4.384552 4.384826 3.844026 4.417014 4.640883 31 C 3.694739 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221411 6.626500 7.627087 33 H 1.080455 2.865656 3.583174 4.880842 5.917541 34 H 4.342238 2.648813 1.931197 2.502541 3.100602 35 H 4.928401 2.743331 2.164446 1.092082 2.154363 36 H 8.155230 5.767164 5.886474 4.952468 5.664043 37 H 8.594236 6.547938 6.815883 6.306819 7.048571 38 H 10.055282 8.333172 8.554521 8.271952 8.869209 39 H 8.588011 7.285990 6.949561 7.077631 7.224026 40 H 6.829240 5.151164 4.640658 4.617637 4.799032 41 H 3.990294 3.823664 2.730554 3.865592 3.818441 42 H 5.532902 6.119875 5.430001 6.168892 6.061746 43 H 5.036897 5.061328 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232531 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056033 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933106 3.762760 2.453494 2.418334 25 C 4.158850 3.753461 2.486645 3.719286 1.397793 26 C 3.869797 6.254686 5.767532 10.306998 6.776828 27 C 4.879857 7.248541 6.572461 10.556401 7.393287 28 C 6.129544 8.535116 7.920947 11.893992 8.770884 29 C 6.575778 8.987954 8.559431 12.933107 9.559751 30 C 5.868211 8.213344 7.964283 12.739838 9.098861 31 C 4.528700 6.855396 6.612105 11.493212 7.768669 32 H 6.751819 7.928888 7.026113 8.816071 7.098787 33 H 5.744778 7.656036 7.228762 11.259723 8.076924 34 H 2.467274 4.218272 3.204007 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821445 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870454 4.631784 2.672999 3.401125 40 H 3.779629 4.020338 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639336 10.053449 9.635280 13.952134 10.629982 43 H 6.507179 8.765586 8.657461 13.625007 9.866910 44 H 3.397384 5.168246 5.019739 9.875362 6.133305 45 H 2.561050 3.946393 3.543881 8.121160 4.481843 46 H 2.769888 4.798000 4.201685 8.595262 5.103358 47 H 2.685931 4.466482 4.389510 9.436543 5.581860 48 H 3.436698 5.699859 5.407989 10.257095 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040448 9.082093 9.041512 7.941087 6.731912 27 C 8.716773 9.626862 9.388702 8.175440 7.089940 28 C 10.096941 11.008847 10.748984 9.515159 8.452070 29 C 10.847949 11.858884 11.725691 10.547466 9.403870 30 C 10.320645 11.430086 11.458565 10.375097 9.144404 31 C 8.965928 10.097692 10.184758 9.151943 7.891091 32 H 7.860075 8.297119 8.025984 7.273400 6.779080 33 H 9.084957 10.039350 10.092997 9.195306 8.148783 34 H 5.125493 6.013239 5.855764 4.742168 3.559109 35 H 6.797685 8.066533 8.396159 7.543702 6.170769 36 H 2.929158 4.245968 5.260100 5.269075 4.273412 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281445 9.077269 8.707456 7.441538 6.456937 42 H 11.924984 12.925350 12.764090 11.565606 10.443208 43 H 11.041020 12.202600 12.315040 11.278545 10.015390 44 H 7.088280 8.241833 8.554304 7.783723 6.553571 45 H 5.413162 6.510383 6.809721 6.096566 4.911518 46 H 6.457080 7.444778 7.323654 6.168435 4.938057 47 H 6.777603 7.933579 8.086903 7.122854 5.810647 48 H 7.837589 8.941639 8.944127 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647910 6.481413 7.248889 7.254960 33 H 3.143347 3.631251 4.037479 4.053789 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041553 4.089581 36 H 7.308627 8.323802 9.604949 10.027236 9.208446 37 H 8.336651 9.153036 10.518447 11.155132 10.503807 38 H 10.057349 10.647585 12.031163 12.851048 12.375848 39 H 8.167608 8.218667 9.506725 10.632006 10.600632 40 H 5.917615 6.159586 7.500041 8.501808 8.334695 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319373 3.650644 4.732864 5.439518 5.223031 47 H 4.010415 4.727007 5.639300 5.963910 5.412875 48 H 2.673589 3.195732 3.931865 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953898 4.925410 0.000000 35 H 2.823178 7.125535 4.807308 3.501508 0.000000 36 H 7.853487 8.734430 8.586590 5.257769 5.208230 37 H 9.127831 8.318692 9.264371 5.652898 6.806461 38 H 11.028350 9.047135 10.877874 7.035110 8.933796 39 H 9.452472 7.325424 9.465614 5.024997 8.083105 40 H 7.139366 6.424881 7.563139 2.775633 5.630860 41 H 3.363095 5.297706 4.176864 3.177367 4.518860 42 H 3.383894 8.033420 4.818169 6.932242 6.048318 43 H 2.131928 8.044224 4.130811 6.555810 4.557422 44 H 2.788376 5.156168 2.700325 3.637926 2.575059 45 H 4.093894 4.587228 3.794583 2.552580 3.023262 46 H 4.244820 7.389571 6.232602 2.674058 3.059627 47 H 4.434443 8.579523 6.846442 3.908773 2.518377 48 H 3.076382 7.890701 5.746282 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317582 0.000000 38 H 4.709903 2.457952 0.000000 39 H 6.280789 4.949933 4.294679 0.000000 40 H 4.741743 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829087 10.120226 7.382070 5.480886 42 H 11.088650 12.237515 13.922611 11.609478 9.521034 43 H 9.711307 11.139998 13.116322 11.557265 9.248402 44 H 6.064005 7.097086 9.046799 8.298559 6.114165 45 H 4.854880 5.511897 7.326685 6.668285 4.602355 46 H 5.806271 6.889208 8.469996 6.394367 4.056857 47 H 5.354083 6.961462 8.863543 7.541182 5.151330 48 H 6.693225 8.111950 9.929910 8.103386 5.716819 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572658 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394378 6.056850 4.763877 4.403371 47 H 4.895421 6.878315 5.991852 4.922465 4.823799 48 H 3.557341 5.139905 4.555421 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937765420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000040 0.000012 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2280 199. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000130 -0.000000445 -0.000000435 2 9 0.000000135 0.000000095 -0.000000073 3 9 0.000000667 0.000000823 0.000000299 4 8 0.000000224 0.000000126 0.000000062 5 7 -0.000000160 0.000000325 0.000000353 6 7 -0.000000192 0.000000078 0.000000575 7 7 -0.000000296 0.000000347 0.000000654 8 7 -0.000000110 -0.000000137 -0.000000368 9 7 -0.000000473 -0.000000432 -0.000000139 10 6 -0.000000384 0.000000142 0.000000817 11 6 -0.000000346 0.000000142 0.000000597 12 6 -0.000000093 -0.000000044 0.000000128 13 6 -0.000000023 0.000000153 0.000000081 14 6 0.000000200 -0.000000005 -0.000000209 15 6 0.000000300 0.000000105 -0.000000349 16 6 0.000000111 -0.000000276 -0.000000285 17 6 -0.000000291 -0.000000495 -0.000000489 18 6 -0.000000094 -0.000000425 -0.000000257 19 6 -0.000000276 -0.000000475 -0.000000043 20 6 -0.000000207 -0.000000389 -0.000000283 21 6 -0.000000407 -0.000000598 -0.000000308 22 6 -0.000000521 -0.000000560 -0.000000265 23 6 -0.000000246 -0.000000481 -0.000000126 24 6 -0.000000164 -0.000000219 -0.000000209 25 6 -0.000000043 -0.000000209 -0.000000230 26 6 0.000000261 0.000000303 0.000000102 27 6 0.000000418 0.000000458 0.000000183 28 6 0.000000371 0.000000683 0.000000381 29 6 0.000000495 0.000000648 0.000000172 30 6 0.000000382 0.000000435 0.000000157 31 6 0.000000189 0.000000313 0.000000079 32 1 -0.000000357 0.000000274 0.000000847 33 1 -0.000000089 0.000000305 0.000000586 34 1 0.000000095 0.000000092 -0.000000006 35 1 0.000000106 -0.000000079 -0.000000242 36 1 -0.000000297 -0.000000696 -0.000000578 37 1 -0.000000447 -0.000000774 -0.000000348 38 1 -0.000000578 -0.000000768 -0.000000259 39 1 -0.000000015 -0.000000099 -0.000000083 40 1 0.000000063 -0.000000080 -0.000000137 41 1 0.000000355 0.000000526 0.000000226 42 1 0.000000573 0.000000770 0.000000305 43 1 0.000000339 0.000000426 0.000000121 44 1 -0.000000161 -0.000000057 0.000000152 45 1 -0.000000260 -0.000000115 0.000000125 46 1 0.000000446 0.000000138 -0.000000337 47 1 0.000000439 -0.000000027 -0.000000570 48 1 0.000000491 0.000000175 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 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 0.000000155 RMS 0.000000043 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= 2.82D-11 DEPred=-3.08D-11 R=-9.17D-01 Trust test=-9.17D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 Eigenvalues --- 0.00191 0.00258 0.00322 0.00367 0.00786 Eigenvalues --- 0.00982 0.01035 0.01349 0.01566 0.01660 Eigenvalues --- 0.01825 0.01924 0.02019 0.02123 0.02132 Eigenvalues --- 0.02177 0.02191 0.02216 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02263 0.02268 Eigenvalues --- 0.02287 0.02295 0.02307 0.02329 0.02342 Eigenvalues --- 0.02515 0.02566 0.02596 0.03325 0.04353 Eigenvalues --- 0.04734 0.05030 0.05120 0.05474 0.05572 Eigenvalues --- 0.05657 0.05974 0.06609 0.06892 0.06964 Eigenvalues --- 0.07250 0.08306 0.09057 0.09552 0.12697 Eigenvalues --- 0.15456 0.15604 0.15868 0.15983 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16007 Eigenvalues --- 0.16030 0.16047 0.16673 0.17472 0.17613 Eigenvalues --- 0.19239 0.19425 0.21099 0.22033 0.22283 Eigenvalues --- 0.22858 0.23071 0.23311 0.23560 0.23792 Eigenvalues --- 0.24102 0.24655 0.24917 0.24987 0.25067 Eigenvalues --- 0.25126 0.25392 0.25843 0.26162 0.26784 Eigenvalues --- 0.27979 0.29307 0.29566 0.30488 0.31203 Eigenvalues --- 0.32912 0.34096 0.34349 0.34616 0.34720 Eigenvalues --- 0.34736 0.34956 0.35072 0.35311 0.35471 Eigenvalues --- 0.35534 0.35570 0.35592 0.35613 0.35653 Eigenvalues --- 0.35855 0.36004 0.36108 0.36351 0.37790 Eigenvalues --- 0.39745 0.39840 0.40564 0.42492 0.42845 Eigenvalues --- 0.43440 0.44426 0.46096 0.46257 0.46650 Eigenvalues --- 0.47272 0.47291 0.47527 0.47947 0.48320 Eigenvalues --- 0.48505 0.49023 0.50388 0.52177 0.52336 Eigenvalues --- 0.53131 0.53983 0.55611 0.59725 0.62269 Eigenvalues --- 0.66559 0.82566 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.98806792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54789 0.45211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.820496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928252 6.666795 2 9 0 -2.010743 10.807679 2.820758 3 9 0 2.349018 9.406358 -0.071948 4 8 0 1.087312 8.425774 4.448299 5 7 0 1.127529 11.186777 5.096723 6 7 0 2.119161 10.907678 5.972505 7 7 0 2.735336 12.581997 4.589408 8 7 0 -0.487347 7.382553 6.488940 9 7 0 3.761468 4.252722 11.999755 10 6 0 3.055879 11.767505 5.628260 11 6 0 1.517478 12.184093 4.282643 12 6 0 -0.104805 10.428551 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346833 8.332255 4.367485 15 6 0 -1.354422 7.107842 3.441628 16 6 0 -1.471172 7.876924 5.798361 17 6 0 -2.190564 7.235636 8.031525 18 6 0 -0.870980 7.018647 7.765211 19 6 0 2.981972 4.723797 11.286249 20 6 0 0.123613 6.437372 8.684354 21 6 0 -0.112477 6.380340 10.061754 22 6 0 0.818385 5.817814 10.916926 23 6 0 2.013414 5.306414 10.402801 24 6 0 2.264314 5.366688 9.029860 25 6 0 1.324678 5.928391 8.182152 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168860 9.310349 1.952776 28 6 0 1.266860 9.753456 0.645389 29 6 0 0.295527 10.538314 0.050609 30 6 0 -0.817125 10.888805 0.804694 31 6 0 -0.912046 10.444209 2.109789 32 1 0 4.002400 11.814554 6.147871 33 1 0 0.888633 12.583476 3.500063 34 1 0 0.945321 8.005934 5.317358 35 1 0 -2.208102 8.961264 4.132525 36 1 0 -2.740508 7.011538 8.932604 37 1 0 -1.024852 6.794597 10.475513 38 1 0 0.629617 5.779434 11.983391 39 1 0 3.192174 4.971442 8.633059 40 1 0 1.514425 5.970832 7.116919 41 1 0 1.950855 8.701016 2.384540 42 1 0 0.412445 10.864228 -0.975669 43 1 0 -1.611962 11.500800 0.395483 44 1 0 -0.927139 11.085602 4.823354 45 1 0 -0.254340 10.104959 6.136240 46 1 0 -0.464710 6.500675 3.615414 47 1 0 -2.238546 6.494278 3.627267 48 1 0 -1.365817 7.414827 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468532 3.895187 5.601525 2.836408 0.000000 6 N 5.941236 5.196115 6.232352 3.089945 1.352118 7 N 7.652989 5.366711 5.653509 4.473262 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360988 9 N 9.344259 12.670433 13.201553 9.032716 10.132651 10 C 7.223342 5.871456 6.210237 4.053977 2.082861 11 C 6.630901 4.059553 5.231609 3.786482 1.345149 12 C 4.113031 3.000331 5.821064 2.421939 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701012 3.808548 5.598559 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320120 9.538664 5.000041 5.935850 18 C 2.540900 6.332728 8.802875 4.100832 5.337432 19 C 8.190256 11.558778 12.301855 8.003244 9.138889 20 C 3.985957 7.618190 9.510002 4.777722 6.036207 21 C 4.702077 8.696941 10.858530 6.093782 7.020754 22 C 6.074454 9.922231 11.660868 6.979751 7.924399 23 C 6.760553 10.195349 11.253557 6.785585 7.969814 24 C 6.291627 9.296959 9.958364 5.633297 7.115847 25 C 4.977301 7.979789 9.015303 4.498324 6.099948 26 C 5.268112 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648916 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827866 3.614576 2.348014 4.942613 5.155191 30 C 6.912364 2.344316 3.604249 4.792626 4.721438 31 C 5.598891 1.358205 4.058528 3.679693 3.692296 32 H 8.002586 6.945601 6.871625 4.782270 3.124723 33 H 6.827771 3.467174 4.998607 4.269087 2.134750 34 H 4.145758 4.777143 5.742488 0.975546 3.193688 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231730 10.616986 6.063107 6.863550 37 H 4.426093 8.698971 11.377752 6.591608 7.270171 38 H 6.772662 10.780009 12.705988 7.999388 8.770033 39 H 7.115433 9.742426 9.805944 5.820229 7.443039 40 H 4.917231 7.367421 8.011192 3.651123 5.606867 41 H 6.571764 4.508057 2.586576 2.254011 3.769987 42 H 8.859714 4.504208 2.586969 5.985058 6.122852 43 H 7.344885 2.553704 4.504946 5.759096 5.450237 44 H 4.190031 2.293868 6.125116 3.357583 2.075242 45 H 3.523571 3.817223 6.768096 2.732918 2.039728 46 H 4.200588 4.644565 5.473271 2.609306 5.166145 47 H 3.440313 4.394062 6.573443 3.932697 5.958969 48 H 4.593695 3.479809 4.883602 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405320 0.000000 9 N 9.127616 11.195669 7.630030 0.000000 10 C 1.317288 1.358439 5.702897 9.877539 0.000000 11 C 2.201565 1.317425 5.651714 11.291411 2.085883 12 C 2.434166 3.601575 3.366744 10.030095 3.471991 13 C 3.305458 4.411155 2.973659 10.014689 4.294754 14 C 4.606736 5.896920 2.478149 10.049322 5.724891 15 C 5.736713 6.928917 3.180157 10.371383 6.778243 16 C 4.701732 6.426039 1.299698 8.886656 5.971579 17 C 6.024714 8.043396 2.302629 7.750568 7.337485 18 C 5.222959 7.351333 1.381473 6.858664 6.522150 19 C 8.198823 10.327623 6.489940 1.156987 9.035050 20 C 5.596425 7.832374 2.467079 5.385032 6.807953 21 C 6.496073 8.747408 3.729605 4.825977 7.662630 22 C 7.214294 9.458665 4.874464 3.504821 8.268930 23 C 7.142329 9.340814 5.087481 2.591568 8.101153 24 C 6.330171 8.485290 4.253425 3.507516 7.291633 25 C 5.505183 7.692088 2.874889 4.829069 6.604141 26 C 4.049408 4.385668 4.434308 11.357787 4.680797 27 C 4.428629 4.484345 5.199636 11.543093 4.807041 28 C 5.516957 5.070735 6.545649 12.860901 5.664450 29 C 6.207328 5.543465 7.212755 13.939279 6.343552 30 C 5.943770 5.459940 6.686794 13.796032 6.248125 31 C 4.931895 4.901228 5.360137 12.569315 5.465819 32 H 2.097562 2.150169 6.317974 9.564722 1.080791 33 H 3.230396 2.144058 6.154373 12.243341 3.145152 34 H 3.198005 4.967334 1.952882 8.165276 4.324411 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896265 8.937462 3.344529 7.700270 8.193657 37 H 6.861439 9.070790 4.065387 5.629680 8.054691 38 H 8.040422 10.265471 5.831517 3.484193 9.062640 39 H 6.593088 8.630200 4.893831 3.489312 7.431949 40 H 5.103708 7.182369 2.528716 5.642978 6.180098 41 H 4.215587 4.531982 4.952704 10.747930 4.598494 42 H 7.154850 6.270298 8.285655 14.942878 7.170462 43 H 6.736189 6.136529 7.440091 14.699236 7.017252 44 H 3.260698 3.963288 4.084136 10.962300 4.120353 45 H 2.510911 4.179302 2.755029 9.206313 3.738938 46 H 5.626183 6.940564 3.005890 9.654587 6.647225 47 H 6.630826 7.919945 3.470577 10.541504 7.735750 48 H 6.094850 6.952461 4.187742 11.337939 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231246 4.806199 4.827130 3.916586 4.667186 18 C 6.671945 4.391130 4.280202 3.673765 4.351442 19 C 10.336888 8.958734 8.936017 8.923498 9.275023 20 C 7.371752 5.364804 5.292375 4.938436 5.488196 21 C 8.350954 6.398468 6.529381 6.144779 6.774789 22 C 9.221278 7.474598 7.595041 7.342055 7.890840 23 C 9.219803 7.666261 7.631693 7.541353 7.940113 24 C 8.340914 6.828336 6.606662 6.600963 6.881512 25 C 7.374086 5.634990 5.353983 5.240917 5.571467 26 C 3.312533 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716009 3.805715 4.764998 4.657182 29 C 4.702325 5.073128 4.347236 5.118541 5.097988 30 C 4.384550 4.384827 3.844026 4.417015 4.640882 31 C 3.694737 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626498 7.627086 33 H 1.080455 2.865655 3.583173 4.880841 5.917540 34 H 4.342236 2.648812 1.931196 2.502542 3.100605 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155239 5.767171 5.886476 4.952468 5.664038 37 H 8.594287 6.547977 6.815907 6.306828 7.048566 38 H 10.055321 8.333199 8.554537 8.271957 8.869205 39 H 8.587960 7.285956 6.949539 7.077625 7.224036 40 H 6.829183 5.151121 4.640630 4.617629 4.799045 41 H 3.990292 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061746 43 H 5.036894 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879856 7.248541 6.572461 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770883 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964284 12.739837 9.098862 31 C 4.528701 6.855399 6.612107 11.493210 7.768670 32 H 6.751820 7.928899 7.026119 8.816066 7.098790 33 H 5.744779 7.656042 7.228765 11.259720 8.076925 34 H 2.467275 4.218274 3.204008 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657462 13.625006 9.866910 44 H 3.397385 5.168253 5.019741 9.875359 6.133306 45 H 2.561052 3.946401 3.543884 8.121158 4.481844 46 H 2.769888 4.797997 4.201686 8.595266 5.103360 47 H 2.685930 4.466475 4.389508 9.436546 5.581860 48 H 3.436698 5.699856 5.407989 10.257099 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082103 9.041510 7.941074 6.731899 27 C 8.716783 9.626870 9.388700 8.175426 7.089925 28 C 10.096951 11.008855 10.748982 9.515146 8.452056 29 C 10.847960 11.858893 11.725689 10.547454 9.403857 30 C 10.320657 11.430096 11.458564 10.375085 9.144392 31 C 8.965940 10.097702 10.184758 9.151932 7.891079 32 H 7.860113 8.297152 8.025981 7.273360 6.779041 33 H 9.084982 10.039371 10.092995 9.195280 8.148757 34 H 5.125504 6.013248 5.855763 4.742155 3.559093 35 H 6.797689 8.066536 8.396159 7.543697 6.170764 36 H 2.929153 4.245966 5.260104 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281454 9.077277 8.707453 7.441523 6.456922 42 H 11.924994 12.925358 12.764089 11.565594 10.443195 43 H 11.041032 12.202610 12.315039 11.278533 10.015379 44 H 7.088300 8.241848 8.554302 7.783703 6.553550 45 H 5.413185 6.510400 6.809720 6.096545 4.911494 46 H 6.457077 7.444777 7.323658 6.168445 4.938067 47 H 6.777594 7.933572 8.086905 7.122866 5.810660 48 H 7.837588 8.941640 8.944130 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647903 6.481406 7.248883 7.254955 33 H 3.143346 3.631251 4.037479 4.053788 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027237 9.208449 37 H 8.336674 9.153056 10.518467 11.155153 10.503830 38 H 10.057364 10.647600 12.031177 12.851064 12.375864 39 H 8.167586 8.218643 9.506701 10.631984 10.600611 40 H 5.917588 6.159558 7.500015 8.501784 8.334672 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319370 3.650642 4.732860 5.439515 5.223028 47 H 4.010416 4.727007 5.639300 5.963911 5.412875 48 H 2.673590 3.195734 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953894 4.925409 0.000000 35 H 2.823180 7.125533 4.807307 3.501508 0.000000 36 H 7.853490 8.734443 8.586598 5.257772 5.208229 37 H 9.127855 8.318757 9.264418 5.652919 6.806470 38 H 11.028366 9.047189 10.877910 7.035124 8.933801 39 H 9.452452 7.325354 9.465569 5.024974 8.083098 40 H 7.139342 6.424808 7.563089 2.775597 5.630852 41 H 3.363095 5.297699 4.176864 3.177366 4.518861 42 H 3.383894 8.033413 4.818168 6.932242 6.048320 43 H 2.131928 8.044220 4.130809 6.555809 4.557424 44 H 2.788377 5.156169 2.700325 3.637925 2.575058 45 H 4.093895 4.587230 3.794583 2.552579 3.023261 46 H 4.244817 7.389568 6.232600 2.674061 3.059627 47 H 4.434444 8.579521 6.846441 3.908774 2.518378 48 H 3.076382 7.890699 5.746281 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317565 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741754 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829106 10.120239 7.382045 5.480856 42 H 11.088652 12.237536 13.922626 11.609456 9.521011 43 H 9.711310 11.140021 13.116338 11.557245 9.248381 44 H 6.064012 7.097125 9.046825 8.298527 6.114126 45 H 4.854888 5.511940 7.326713 6.668250 4.602311 46 H 5.806268 6.889203 8.469993 6.394381 4.056876 47 H 5.354075 6.961445 8.863530 7.541200 5.151355 48 H 6.693221 8.111948 9.929908 8.103395 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491633 6.394375 6.056847 4.763875 4.403372 47 H 4.895421 6.878316 5.991853 4.922465 4.823799 48 H 3.557344 5.139905 4.555419 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938599195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000041 -0.000000459 -0.000000503 2 9 0.000000124 0.000000084 -0.000000011 3 9 0.000000592 0.000000855 0.000000363 4 8 0.000000086 0.000000200 0.000000068 5 7 -0.000000235 0.000000099 0.000000303 6 7 -0.000000306 0.000000070 0.000000537 7 7 -0.000000386 0.000000287 0.000000815 8 7 0.000000020 -0.000000246 -0.000000178 9 7 -0.000000303 -0.000000525 0.000000022 10 6 -0.000000241 0.000000306 0.000000690 11 6 -0.000000103 0.000000323 0.000000596 12 6 -0.000000167 -0.000000003 0.000000200 13 6 0.000000176 0.000000125 -0.000000001 14 6 0.000000140 -0.000000076 -0.000000233 15 6 0.000000428 0.000000089 -0.000000385 16 6 -0.000000060 -0.000000163 -0.000000323 17 6 -0.000000199 -0.000000548 -0.000000441 18 6 -0.000000165 -0.000000347 -0.000000391 19 6 -0.000000738 -0.000000217 -0.000000466 20 6 -0.000000207 -0.000000402 -0.000000276 21 6 -0.000000319 -0.000000576 -0.000000232 22 6 -0.000000123 -0.000000700 -0.000000327 23 6 -0.000000269 -0.000000462 -0.000000099 24 6 -0.000000195 -0.000000299 0.000000122 25 6 -0.000000034 -0.000000314 -0.000000151 26 6 0.000000203 0.000000324 0.000000072 27 6 0.000000334 0.000000518 0.000000192 28 6 0.000000505 0.000000644 0.000000261 29 6 0.000000465 0.000000647 0.000000258 30 6 0.000000357 0.000000436 0.000000144 31 6 0.000000261 0.000000253 0.000000090 32 1 -0.000000417 0.000000259 0.000000846 33 1 -0.000000125 0.000000241 0.000000577 34 1 0.000000058 0.000000068 0.000000037 35 1 0.000000128 -0.000000076 -0.000000277 36 1 -0.000000291 -0.000000709 -0.000000546 37 1 -0.000000471 -0.000000656 -0.000000385 38 1 -0.000000542 -0.000000687 -0.000000352 39 1 -0.000000146 -0.000000127 -0.000000076 40 1 -0.000000009 -0.000000115 -0.000000194 41 1 0.000000366 0.000000517 0.000000216 42 1 0.000000583 0.000000773 0.000000282 43 1 0.000000357 0.000000415 0.000000107 44 1 -0.000000152 -0.000000039 0.000000142 45 1 -0.000000228 -0.000000128 0.000000135 46 1 0.000000404 0.000000147 -0.000000343 47 1 0.000000404 -0.000000023 -0.000000555 48 1 0.000000484 0.000000218 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 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 0.000000389 RMS 0.000000074 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= 5.91D-12 DEPred=-1.82D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 Eigenvalues --- 0.00228 0.00292 0.00343 0.00434 0.00781 Eigenvalues --- 0.00996 0.01034 0.01364 0.01515 0.01653 Eigenvalues --- 0.01825 0.01924 0.02021 0.02122 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02223 0.02226 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02270 Eigenvalues --- 0.02290 0.02294 0.02309 0.02324 0.02340 Eigenvalues --- 0.02515 0.02558 0.02597 0.03326 0.04318 Eigenvalues --- 0.04729 0.04992 0.05118 0.05465 0.05564 Eigenvalues --- 0.05650 0.05978 0.06591 0.06843 0.06963 Eigenvalues --- 0.07248 0.08312 0.09032 0.09519 0.12654 Eigenvalues --- 0.15434 0.15522 0.15866 0.15970 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16007 Eigenvalues --- 0.16030 0.16047 0.16669 0.17389 0.17615 Eigenvalues --- 0.19138 0.19375 0.21128 0.22031 0.22210 Eigenvalues --- 0.22763 0.23094 0.23234 0.23546 0.23772 Eigenvalues --- 0.24052 0.24656 0.24908 0.24987 0.25067 Eigenvalues --- 0.25127 0.25353 0.25840 0.25992 0.26604 Eigenvalues --- 0.27825 0.29256 0.29564 0.30437 0.31185 Eigenvalues --- 0.32894 0.34032 0.34256 0.34614 0.34678 Eigenvalues --- 0.34727 0.34953 0.35048 0.35296 0.35468 Eigenvalues --- 0.35533 0.35567 0.35590 0.35609 0.35651 Eigenvalues --- 0.35847 0.35987 0.36103 0.36332 0.37664 Eigenvalues --- 0.39665 0.39764 0.40531 0.42492 0.42849 Eigenvalues --- 0.43427 0.44312 0.45929 0.46101 0.46649 Eigenvalues --- 0.47255 0.47287 0.47520 0.47903 0.48311 Eigenvalues --- 0.48454 0.48899 0.50288 0.52160 0.52307 Eigenvalues --- 0.53114 0.53975 0.55583 0.59706 0.62285 Eigenvalues --- 0.66345 0.82314 1.30012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.33565708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28198681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.448076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928263 6.666795 2 9 0 -2.010749 10.807662 2.820753 3 9 0 2.349034 9.406385 -0.071941 4 8 0 1.087320 8.425783 4.448303 5 7 0 1.127511 11.186787 5.096725 6 7 0 2.119140 10.907701 5.972513 7 7 0 2.735299 12.582033 4.589427 8 7 0 -0.487341 7.382539 6.488933 9 7 0 3.761453 4.252689 11.999751 10 6 0 3.055849 11.767543 5.628278 11 6 0 1.517450 12.184113 4.282652 12 6 0 -0.104817 10.428550 5.106724 13 6 0 -0.056362 9.192571 4.169298 14 6 0 -1.346824 8.332242 4.367478 15 6 0 -1.354394 7.107828 3.441623 16 6 0 -1.471165 7.876916 5.798355 17 6 0 -2.190553 7.235650 8.031527 18 6 0 -0.870972 7.018647 7.765208 19 6 0 2.981961 4.723770 11.286244 20 6 0 0.123617 6.437367 8.684351 21 6 0 -0.112432 6.380424 10.061761 22 6 0 0.818426 5.817891 10.916933 23 6 0 2.013408 5.306394 10.402797 24 6 0 2.264268 5.366580 9.029844 25 6 0 1.324637 5.928292 8.182136 26 6 0 0.058726 9.653790 2.719805 27 6 0 1.168870 9.310362 1.952779 28 6 0 1.266870 9.753471 0.645392 29 6 0 0.295532 10.538322 0.050611 30 6 0 -0.817126 10.888801 0.804693 31 6 0 -0.912047 10.444202 2.109787 32 1 0 4.002365 11.814603 6.147896 33 1 0 0.888604 12.583487 3.500069 34 1 0 0.945327 8.005936 5.317358 35 1 0 -2.208097 8.961242 4.132510 36 1 0 -2.740493 7.011558 8.932610 37 1 0 -1.024769 6.794760 10.475525 38 1 0 0.629692 5.779580 11.983407 39 1 0 3.192092 4.971259 8.633036 40 1 0 1.514350 5.970667 7.116895 41 1 0 1.950869 8.701035 2.384545 42 1 0 0.412450 10.864238 -0.975665 43 1 0 -1.611967 11.500790 0.395479 44 1 0 -0.927156 11.085592 4.823351 45 1 0 -0.254350 10.104956 6.136239 46 1 0 -0.464680 6.500667 3.615419 47 1 0 -2.238517 6.494259 3.627255 48 1 0 -1.365781 7.414812 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654315 4.233238 4.794383 0.000000 5 N 5.468507 3.895185 5.601523 2.836408 0.000000 6 N 5.941213 5.196113 6.232353 3.089949 1.352118 7 N 7.652964 5.366710 5.653521 4.473272 2.188389 8 N 2.551934 5.244786 7.428731 2.780664 4.360997 9 N 9.344255 12.670438 13.201563 9.032723 10.132677 10 C 7.223317 5.871455 6.210245 4.053986 2.082861 11 C 6.630876 4.059552 5.231614 3.786488 1.345149 12 C 4.113007 3.000328 5.821063 2.421938 1.446947 13 C 4.043256 2.871711 4.880549 1.404925 2.497714 14 C 2.845592 2.993469 5.875507 2.437281 3.847410 15 C 3.701028 3.808550 5.598561 2.951674 5.053427 16 C 1.736376 4.212664 7.168930 2.944442 4.266222 17 C 1.719250 6.320108 9.538665 5.000037 5.935831 18 C 2.540899 6.332721 8.802876 4.100829 5.337427 19 C 8.190252 11.558782 12.301864 8.003250 9.138912 20 C 3.985956 7.618187 9.510005 4.777722 6.036212 21 C 4.702078 8.696910 10.858507 6.093752 7.020696 22 C 6.074454 9.922207 11.660850 6.979727 7.924355 23 C 6.760549 10.195350 11.253564 6.785589 7.969832 24 C 6.291621 9.296986 9.958399 5.633334 7.115929 25 C 4.977295 7.979817 9.015338 4.498366 6.100032 26 C 5.268104 2.371569 3.619470 2.356632 3.023596 27 C 6.426087 3.620120 2.345527 2.648918 3.661568 28 C 7.587668 4.072629 1.343917 4.032012 4.678480 29 C 7.827860 3.614577 2.348014 4.942614 5.155188 30 C 6.912355 2.344317 3.604249 4.792626 4.721436 31 C 5.598880 1.358205 4.058528 3.679693 3.692293 32 H 8.002562 6.945599 6.871636 4.782280 3.124723 33 H 6.827745 3.467171 4.998608 4.269091 2.134750 34 H 4.145752 4.777142 5.742490 0.975546 3.193694 35 H 2.841845 2.273525 6.216349 3.353538 4.124202 36 H 2.455349 7.231716 10.616987 6.063102 6.863527 37 H 4.426096 8.698912 11.377705 6.591553 7.270055 38 H 6.772665 10.779970 12.705954 7.999350 8.769954 39 H 7.115426 9.742473 9.806004 5.820291 7.443170 40 H 4.917221 7.367475 8.011256 3.651210 5.607017 41 H 6.571763 4.508056 2.586576 2.254013 3.769987 42 H 8.859709 4.504208 2.586969 5.985060 6.122849 43 H 7.344874 2.553705 4.504946 5.759097 5.450234 44 H 4.190003 2.293865 6.125116 3.357583 2.075242 45 H 3.523545 3.817222 6.768095 2.732916 2.039727 46 H 4.200601 4.644570 5.473281 2.609305 5.166146 47 H 3.440340 4.394061 6.573443 3.932696 5.958968 48 H 4.593710 3.479815 4.883598 3.355278 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127649 11.195707 7.630028 0.000000 10 C 1.317289 1.358439 5.702909 9.877580 0.000000 11 C 2.201565 1.317425 5.651723 11.291442 2.085883 12 C 2.434165 3.601575 3.366750 10.030111 3.471991 13 C 3.305460 4.411160 2.973662 10.014696 4.294759 14 C 4.606738 5.896924 2.478148 10.049321 5.724896 15 C 5.736714 6.928923 3.180149 10.371368 6.778248 16 C 4.701731 6.426039 1.299698 8.886655 5.971579 17 C 6.024694 8.043375 2.302629 7.750564 7.337464 18 C 5.222956 7.351329 1.381473 6.858662 6.522147 19 C 8.198853 10.327657 6.489939 1.156987 9.035086 20 C 5.596433 7.832382 2.467079 5.385030 6.807961 21 C 6.496006 8.747340 3.729597 4.825977 7.662560 22 C 7.214244 9.458613 4.874458 3.504820 8.268875 23 C 7.142354 9.340841 5.087480 2.591568 8.101182 24 C 6.330273 8.485395 4.253431 3.507516 7.291747 25 C 5.505287 7.692191 2.874898 4.829069 6.604251 26 C 4.049409 4.385674 4.434309 11.357794 4.680802 27 C 4.428631 4.484356 5.199638 11.543102 4.807049 28 C 5.516958 5.070745 6.545651 12.860910 5.664457 29 C 6.207327 5.543471 7.212756 13.939288 6.343555 30 C 5.943769 5.459943 6.686794 13.796040 6.248127 31 C 4.931894 4.901232 5.360138 12.569321 5.465821 32 H 2.097562 2.150169 6.317987 9.564769 1.080791 33 H 3.230396 2.144058 6.154380 12.243368 3.145153 34 H 3.198016 4.967348 1.952882 8.165281 4.324426 35 H 5.089135 6.144596 3.317534 10.940726 6.149940 36 H 6.896240 8.937434 3.344529 7.700261 8.193630 37 H 6.861309 9.070656 4.065369 5.629682 8.054553 38 H 8.040330 10.265373 5.831507 3.484192 9.062538 39 H 6.593250 8.630371 4.893841 3.489311 7.432133 40 H 5.103889 7.182546 2.528733 5.642979 6.180289 41 H 4.215591 4.531995 4.952707 10.747939 4.598505 42 H 7.154849 6.270303 8.285655 14.942886 7.170466 43 H 6.736187 6.136530 7.440091 14.699243 7.017253 44 H 3.260696 3.963286 4.084140 10.962315 4.120350 45 H 2.510908 4.179299 2.755037 9.206328 3.738935 46 H 5.626186 6.940574 3.005877 9.654565 6.647233 47 H 6.630828 7.919950 3.470570 10.541488 7.735755 48 H 6.094847 6.952464 4.187733 11.337922 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506715 2.481796 17 C 7.231226 4.806181 4.827123 3.916587 4.667196 18 C 6.671941 4.391124 4.280199 3.673763 4.351440 19 C 10.336915 8.958748 8.936023 8.923496 9.275008 20 C 7.371758 5.364805 5.292376 4.938435 5.488190 21 C 8.350893 6.398419 6.529351 6.144768 6.774792 22 C 9.221232 7.474562 7.595018 7.342046 7.890839 23 C 9.219824 7.666272 7.631698 7.541351 7.940100 24 C 8.341002 6.828394 6.606696 6.600969 6.881488 25 C 7.374175 5.635052 5.354021 5.240925 5.571443 26 C 3.312537 2.514833 1.525451 2.537102 2.999976 27 C 3.715947 3.580502 2.535355 3.621630 3.665335 28 C 4.381834 4.716009 3.805715 4.764998 4.657185 29 C 4.702327 5.073126 4.347236 5.118540 5.097991 30 C 4.384550 4.384825 3.844025 4.417014 4.640886 31 C 3.694738 3.103788 2.557414 3.121950 3.619510 32 H 3.128973 4.458040 5.221414 6.626503 7.627091 33 H 1.080455 2.865655 3.583175 4.880842 5.917542 34 H 4.342246 2.648816 1.931197 2.502539 3.100596 35 H 4.928401 2.743332 2.164447 1.092082 2.154363 36 H 8.155214 5.767150 5.886469 4.952469 5.664051 37 H 8.594166 6.547883 6.815850 6.306807 7.048577 38 H 10.055236 8.333137 8.554499 8.271944 8.869211 39 H 8.588104 7.286048 6.949595 7.077637 7.224003 40 H 6.829338 5.151234 4.640703 4.617645 4.799005 41 H 3.990300 3.823665 2.730554 3.865593 3.818441 42 H 5.532901 6.119874 5.430001 6.168892 6.061749 43 H 5.036893 5.061327 4.689296 5.087904 5.351958 44 H 2.734082 1.090068 2.183941 2.822212 4.232531 45 H 3.301205 1.089484 2.177270 2.732130 4.177778 46 H 6.056038 4.216842 2.778462 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246037 2.832830 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607391 5.701688 0.000000 20 C 3.597861 2.533538 1.473743 4.228048 0.000000 21 C 4.718292 3.028506 2.501373 3.717409 1.398649 22 C 5.973412 4.403358 3.772168 2.452422 2.418870 23 C 6.320657 5.197906 4.267122 1.434582 2.793468 24 C 5.540556 4.933101 3.762759 2.453493 2.418333 25 C 4.158853 3.753455 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767531 10.307002 6.776828 27 C 4.879857 7.248540 6.572461 10.556406 7.393289 28 C 6.129545 8.535115 7.920947 11.893997 8.770885 29 C 6.575778 8.987952 8.559430 12.933111 9.559751 30 C 5.868209 8.213340 7.964280 12.739843 9.098861 31 C 4.528698 6.855391 6.612102 11.493216 7.768669 32 H 6.751821 7.928878 7.026116 8.816108 7.098800 33 H 5.744775 7.656022 7.228759 11.259743 8.076928 34 H 2.467273 4.218269 3.204005 7.109718 3.804242 35 H 2.119875 4.263838 4.331059 9.801468 5.703165 36 H 3.490501 1.079167 2.204084 6.596973 2.931630 37 H 4.821437 2.743458 2.723894 4.582592 2.157504 38 H 6.860560 5.068655 4.645479 2.670944 3.401847 39 H 6.182574 5.870447 4.631783 2.672999 3.401124 40 H 3.779634 4.020329 2.684834 4.592614 2.146827 41 H 4.903426 7.154519 6.304344 9.804185 6.939063 42 H 7.639336 10.053447 9.635279 13.952138 10.629983 43 H 6.507177 8.765581 8.657458 13.625011 9.866909 44 H 3.397379 5.168232 5.019733 9.875372 6.133306 45 H 2.561048 3.946380 3.543877 8.121171 4.481846 46 H 2.769888 4.798005 4.201681 8.595246 5.103349 47 H 2.685934 4.466494 4.389511 9.436531 5.581857 48 H 3.436698 5.699865 5.407987 10.257082 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040432 9.082081 9.041515 7.941107 6.731934 27 C 8.716758 9.626850 9.388706 8.175461 7.089962 28 C 10.096926 11.008835 10.748988 9.515180 8.452091 29 C 10.847934 11.858872 11.725694 10.547486 9.403889 30 C 10.320628 11.430073 11.458568 10.375116 9.144423 31 C 8.965911 10.097679 10.184761 9.151962 7.891110 32 H 7.860038 8.297093 8.026015 7.273487 6.779161 33 H 9.084925 10.039327 10.093013 9.195358 8.148834 34 H 5.125476 6.013227 5.855767 4.742189 3.559134 35 H 6.797680 8.066530 8.396160 7.543708 6.170775 36 H 2.929167 4.245973 5.260096 5.269064 4.273401 37 H 1.084082 2.132248 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389317 2.141652 1.082833 41 H 8.281431 9.077258 8.707460 7.441560 6.456961 42 H 11.924968 12.925337 12.764094 11.565626 10.443227 43 H 11.041003 12.202588 12.315043 11.278563 10.015408 44 H 7.088252 8.241813 8.554312 7.783757 6.553606 45 H 5.413132 6.510362 6.809730 6.096605 4.911559 46 H 6.457078 7.444774 7.323640 6.168412 4.938033 47 H 6.777614 7.933585 8.086893 7.122829 5.810621 48 H 7.837588 8.941636 8.944116 7.835837 6.553233 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426694 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654486 5.647913 6.481415 7.248888 7.254958 33 H 3.143348 3.631254 4.037481 4.053788 3.611998 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759320 4.034478 4.986282 5.041551 4.089578 36 H 7.308623 8.323801 9.604948 10.027233 9.208441 37 H 8.336619 9.153006 10.518417 11.155101 10.503775 38 H 10.057327 10.647564 12.031142 12.851027 12.375826 39 H 8.167642 8.218703 9.506760 10.632039 10.600664 40 H 5.917655 6.159628 7.500080 8.501844 8.334730 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319377 3.650650 4.732870 5.439525 5.223038 47 H 4.010415 4.727006 5.639300 5.963910 5.412874 48 H 2.673587 3.195729 3.931863 4.243828 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953910 4.925416 0.000000 35 H 2.823176 7.125537 4.807306 3.501507 0.000000 36 H 7.853481 8.734415 8.586573 5.257766 5.208231 37 H 9.127799 8.318611 9.264305 5.652868 6.806449 38 H 11.028328 9.047078 10.877830 7.035090 8.933789 39 H 9.452504 7.325560 9.465697 5.025031 8.083114 40 H 7.139401 6.425011 7.563225 2.775688 5.630871 41 H 3.363095 5.297712 4.176869 3.177368 4.518859 42 H 3.383894 8.033418 4.818167 6.932243 6.048315 43 H 2.131928 8.044221 4.130807 6.555810 4.557419 44 H 2.788375 5.156166 2.700324 3.637927 2.575060 45 H 4.093894 4.587226 3.794582 2.552582 3.023266 46 H 4.244825 7.389577 6.232606 2.674051 3.059627 47 H 4.434443 8.579527 6.846441 3.908769 2.518375 48 H 3.076384 7.890701 5.746281 3.772766 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317606 0.000000 38 H 4.709912 2.457954 0.000000 39 H 6.280775 4.949933 4.294679 0.000000 40 H 4.741727 4.290298 4.949957 2.472310 0.000000 41 H 8.230454 8.829058 10.120205 7.382107 5.480930 42 H 11.088648 12.237484 13.922589 11.609511 9.521069 43 H 9.711301 11.139966 13.116300 11.557296 9.248435 44 H 6.063988 7.097031 9.046764 8.298613 6.114226 45 H 4.854864 5.511837 7.326648 6.668343 4.602427 46 H 5.806277 6.889212 8.469996 6.394337 4.056820 47 H 5.354098 6.961486 8.863557 7.541146 5.151285 48 H 6.693233 8.111953 9.929909 8.103365 5.716796 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572657 7.183336 6.061997 1.771438 0.000000 46 H 3.491640 6.394386 6.056857 4.763877 4.403371 47 H 4.895420 6.878315 5.991852 4.922464 4.823801 48 H 3.557336 5.139907 4.555425 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935403822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000038 0.000016 -0.000024 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000000373 -0.000000402 2 9 0.000000113 0.000000121 -0.000000130 3 9 0.000000756 0.000000780 0.000000235 4 8 0.000000461 0.000000105 0.000000030 5 7 -0.000000365 0.000000524 0.000000421 6 7 -0.000000031 0.000000001 0.000000634 7 7 -0.000000114 0.000000329 0.000000688 8 7 -0.000000229 -0.000000060 -0.000000436 9 7 -0.000000498 -0.000000426 -0.000000161 10 6 -0.000000385 0.000000277 0.000000760 11 6 -0.000000468 -0.000000110 0.000000579 12 6 -0.000000018 -0.000000050 0.000000000 13 6 -0.000000296 0.000000147 0.000000210 14 6 0.000000242 0.000000151 -0.000000224 15 6 0.000000112 0.000000043 -0.000000366 16 6 0.000000212 -0.000000422 -0.000000235 17 6 -0.000000157 -0.000000494 -0.000000624 18 6 -0.000000114 -0.000000482 -0.000000072 19 6 -0.000000159 -0.000000530 0.000000055 20 6 -0.000000257 -0.000000323 -0.000000421 21 6 -0.000000413 -0.000000672 -0.000000228 22 6 -0.000000729 -0.000000469 -0.000000233 23 6 -0.000000231 -0.000000493 -0.000000159 24 6 -0.000000213 -0.000000171 -0.000000397 25 6 0.000000116 -0.000000203 -0.000000232 26 6 0.000000344 0.000000271 0.000000095 27 6 0.000000469 0.000000406 0.000000220 28 6 0.000000248 0.000000749 0.000000471 29 6 0.000000517 0.000000622 0.000000097 30 6 0.000000374 0.000000442 0.000000200 31 6 0.000000163 0.000000376 0.000000013 32 1 -0.000000359 0.000000264 0.000000849 33 1 -0.000000074 0.000000393 0.000000591 34 1 0.000000120 0.000000089 -0.000000028 35 1 0.000000090 -0.000000093 -0.000000172 36 1 -0.000000321 -0.000000662 -0.000000595 37 1 -0.000000426 -0.000000805 -0.000000293 38 1 -0.000000607 -0.000000760 -0.000000219 39 1 0.000000034 -0.000000109 -0.000000114 40 1 0.000000109 -0.000000109 -0.000000083 41 1 0.000000357 0.000000532 0.000000247 42 1 0.000000568 0.000000772 0.000000318 43 1 0.000000317 0.000000430 0.000000138 44 1 -0.000000164 -0.000000103 0.000000205 45 1 -0.000000296 -0.000000147 0.000000079 46 1 0.000000499 0.000000132 -0.000000320 47 1 0.000000500 -0.000000011 -0.000000586 48 1 0.000000489 0.000000122 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000085 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= 4.00D-11 DEPred=-5.45D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00176 0.00260 0.00327 0.00368 0.00788 Eigenvalues --- 0.00983 0.01035 0.01348 0.01577 0.01663 Eigenvalues --- 0.01825 0.01925 0.02023 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02216 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02295 0.02308 0.02329 0.02344 Eigenvalues --- 0.02516 0.02568 0.02599 0.03327 0.04364 Eigenvalues --- 0.04740 0.05107 0.05126 0.05489 0.05579 Eigenvalues --- 0.05656 0.05978 0.06630 0.06905 0.06966 Eigenvalues --- 0.07255 0.08308 0.09055 0.09560 0.12706 Eigenvalues --- 0.15478 0.15619 0.15871 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16012 Eigenvalues --- 0.16032 0.16047 0.16651 0.17555 0.17615 Eigenvalues --- 0.19234 0.19430 0.21112 0.22035 0.22289 Eigenvalues --- 0.22895 0.23068 0.23331 0.23568 0.23846 Eigenvalues --- 0.24123 0.24657 0.24929 0.24989 0.25073 Eigenvalues --- 0.25128 0.25380 0.25847 0.26217 0.26822 Eigenvalues --- 0.28048 0.29334 0.29555 0.30500 0.31175 Eigenvalues --- 0.32919 0.34178 0.34394 0.34620 0.34724 Eigenvalues --- 0.34760 0.34961 0.35080 0.35329 0.35475 Eigenvalues --- 0.35533 0.35572 0.35593 0.35607 0.35653 Eigenvalues --- 0.35856 0.36015 0.36110 0.36396 0.37815 Eigenvalues --- 0.39722 0.39888 0.40598 0.42505 0.42848 Eigenvalues --- 0.43439 0.44475 0.46098 0.46393 0.46657 Eigenvalues --- 0.47279 0.47311 0.47570 0.47960 0.48322 Eigenvalues --- 0.48523 0.49008 0.50559 0.52151 0.52333 Eigenvalues --- 0.53143 0.53988 0.55621 0.59764 0.62316 Eigenvalues --- 0.66660 0.81886 1.30199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.25135139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.51049 0.48951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 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-0.00039 D98 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.255422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928263 6.666797 2 9 0 -2.010746 10.807669 2.820754 3 9 0 2.349028 9.406372 -0.071943 4 8 0 1.087318 8.425780 4.448302 5 7 0 1.127518 11.186785 5.096722 6 7 0 2.119150 10.907694 5.972506 7 7 0 2.735312 12.582021 4.589414 8 7 0 -0.487344 7.382545 6.488937 9 7 0 3.761457 4.252696 11.999752 10 6 0 3.055862 11.767531 5.628265 11 6 0 1.517459 12.184107 4.282646 12 6 0 -0.104811 10.428551 5.106725 13 6 0 -0.056363 9.192572 4.169299 14 6 0 -1.346827 8.332248 4.367482 15 6 0 -1.354406 7.107833 3.441627 16 6 0 -1.471167 7.876921 5.798359 17 6 0 -2.190557 7.235649 8.031528 18 6 0 -0.870975 7.018648 7.765211 19 6 0 2.981964 4.723776 11.286245 20 6 0 0.123615 6.437369 8.684353 21 6 0 -0.112453 6.380383 10.061759 22 6 0 0.818406 5.817851 10.916930 23 6 0 2.013409 5.306399 10.402798 24 6 0 2.264288 5.366628 9.029851 25 6 0 1.324656 5.928338 8.182144 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168867 9.310356 1.952778 28 6 0 1.266867 9.753463 0.645391 29 6 0 0.295531 10.538316 0.050610 30 6 0 -0.817125 10.888801 0.804692 31 6 0 -0.912046 10.444204 2.109788 32 1 0 4.002381 11.814587 6.147878 33 1 0 0.888612 12.583485 3.500066 34 1 0 0.945325 8.005936 5.317359 35 1 0 -2.208099 8.961252 4.132517 36 1 0 -2.740499 7.011555 8.932610 37 1 0 -1.024808 6.794682 10.475521 38 1 0 0.629656 5.779507 11.983399 39 1 0 3.192129 4.971342 8.633046 40 1 0 1.514385 5.970744 7.116907 41 1 0 1.950864 8.701027 2.384544 42 1 0 0.412449 10.864231 -0.975667 43 1 0 -1.611964 11.500793 0.395480 44 1 0 -0.927150 11.085596 4.823353 45 1 0 -0.254344 10.104959 6.136240 46 1 0 -0.464692 6.500671 3.615419 47 1 0 -2.238528 6.494267 3.627263 48 1 0 -1.365796 7.414817 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900069 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233238 4.794381 0.000000 5 N 5.468516 3.895185 5.601523 2.836409 0.000000 6 N 5.941223 5.196113 6.232349 3.089947 1.352118 7 N 7.652973 5.366708 5.653514 4.473269 2.188389 8 N 2.551934 5.244787 7.428730 2.780664 4.360996 9 N 9.344257 12.670438 13.201559 9.032721 10.132672 10 C 7.223327 5.871454 6.210238 4.053983 2.082861 11 C 6.630884 4.059550 5.231612 3.786487 1.345149 12 C 4.113015 3.000330 5.821063 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701022 3.808549 5.598560 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266224 17 C 1.719250 6.320113 9.538665 5.000039 5.935839 18 C 2.540900 6.332725 8.802876 4.100831 5.337431 19 C 8.190254 11.558782 12.301860 8.003248 9.138908 20 C 3.985957 7.618190 9.510004 4.777723 6.036213 21 C 4.702077 8.696926 10.858518 6.093767 7.020728 22 C 6.074454 9.922220 11.660859 6.979739 7.924382 23 C 6.760551 10.195351 11.253560 6.785588 7.969830 24 C 6.291624 9.296975 9.958382 5.633318 7.115896 25 C 4.977298 7.979805 9.015321 4.498347 6.099997 26 C 5.268107 2.371569 3.619470 2.356631 3.023596 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032011 4.678480 29 C 7.827863 3.614576 2.348014 4.942614 5.155188 30 C 6.912359 2.344316 3.604249 4.792626 4.721435 31 C 5.598884 1.358205 4.058528 3.679693 3.692293 32 H 8.002573 6.945598 6.871626 4.782276 3.124723 33 H 6.827753 3.467169 4.998611 4.269092 2.134750 34 H 4.145755 4.777143 5.742489 0.975546 3.193693 35 H 2.841845 2.273527 6.216351 3.353538 4.124201 36 H 2.455348 7.231722 10.616987 6.063104 6.863537 37 H 4.426095 8.698942 11.377728 6.591580 7.270114 38 H 6.772663 10.779991 12.705970 7.999369 8.769997 39 H 7.115430 9.742452 9.805975 5.820263 7.443114 40 H 4.917226 7.367450 8.011225 3.651169 5.606950 41 H 6.571764 4.508056 2.586576 2.254012 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122849 43 H 7.344878 2.553704 4.504946 5.759096 5.450234 44 H 4.190011 2.293867 6.125117 3.357583 2.075242 45 H 3.523554 3.817224 6.768095 2.732916 2.039728 46 H 4.200597 4.644568 5.473277 2.609305 5.166146 47 H 3.440330 4.394061 6.573444 3.932696 5.958969 48 H 4.593705 3.479813 4.883601 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414430 6.405330 0.000000 9 N 9.127643 11.195702 7.630029 0.000000 10 C 1.317289 1.358439 5.702908 9.877573 0.000000 11 C 2.201565 1.317425 5.651721 11.291436 2.085883 12 C 2.434165 3.601575 3.366749 10.030107 3.471991 13 C 3.305459 4.411158 2.973661 10.014694 4.294757 14 C 4.606737 5.896922 2.478149 10.049321 5.724894 15 C 5.736713 6.928920 3.180151 10.371372 6.778246 16 C 4.701733 6.426040 1.299698 8.886655 5.971580 17 C 6.024705 8.043384 2.302629 7.750566 7.337475 18 C 5.222961 7.351334 1.381473 6.858663 6.522152 19 C 8.198848 10.327652 6.489939 1.156987 9.035081 20 C 5.596435 7.832384 2.467079 5.385031 6.807964 21 C 6.496044 8.747379 3.729601 4.825977 7.662601 22 C 7.214276 9.458646 4.874461 3.504820 8.268911 23 C 7.142351 9.340838 5.087480 2.591568 8.101179 24 C 6.330232 8.485355 4.253428 3.507516 7.291703 25 C 5.505244 7.692149 2.874893 4.829069 6.604207 26 C 4.049407 4.385670 4.434309 11.357792 4.680798 27 C 4.428627 4.484350 5.199637 11.543098 4.807042 28 C 5.516955 5.070738 6.545650 12.860907 5.664450 29 C 6.207325 5.543465 7.212756 13.939285 6.343550 30 C 5.943767 5.459938 6.686795 13.796038 6.248123 31 C 4.931893 4.901228 5.360138 12.569320 5.465818 32 H 2.097562 2.150169 6.317986 9.564762 1.080791 33 H 3.230396 2.144058 6.154379 12.243363 3.145152 34 H 3.198013 4.967344 1.952883 8.165280 4.324422 35 H 5.089134 6.144594 3.317533 10.940726 6.149938 36 H 6.896253 8.937446 3.344529 7.700266 8.193644 37 H 6.861377 9.070725 4.065378 5.629680 8.054625 38 H 8.040382 10.265428 5.831512 3.484193 9.062596 39 H 6.593181 8.630300 4.893836 3.489311 7.432057 40 H 5.103809 7.182469 2.528724 5.642978 6.180205 41 H 4.215587 4.531989 4.952706 10.747935 4.598498 42 H 7.154847 6.270297 8.285655 14.942883 7.170460 43 H 6.736186 6.136526 7.440091 14.699241 7.017249 44 H 3.260697 3.963287 4.084138 10.962311 4.120352 45 H 2.510910 4.179300 2.755035 9.206324 3.738937 46 H 5.626185 6.940570 3.005881 9.654572 6.647229 47 H 6.630827 7.919948 3.470571 10.541491 7.735754 48 H 6.094848 6.952463 4.187736 11.337927 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231234 4.806188 4.827126 3.916586 4.667192 18 C 6.671945 4.391127 4.280200 3.673764 4.351440 19 C 10.336910 8.958745 8.936021 8.923496 9.275013 20 C 7.371759 5.364806 5.292376 4.938436 5.488191 21 C 8.350927 6.398444 6.529366 6.144774 6.774789 22 C 9.221260 7.474582 7.595030 7.342050 7.890838 23 C 9.219821 7.666270 7.631697 7.541352 7.940103 24 C 8.340967 6.828369 6.606681 6.600966 6.881496 25 C 7.374138 5.635025 5.354004 5.240921 5.571452 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715945 3.580502 2.535355 3.621630 3.665335 28 C 4.381831 4.716009 3.805715 4.764998 4.657184 29 C 4.702325 5.073127 4.347236 5.118541 5.097990 30 C 4.384548 4.384826 3.844026 4.417014 4.640885 31 C 3.694735 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626501 7.627089 33 H 1.080455 2.865655 3.583175 4.880841 5.917542 34 H 4.342244 2.648814 1.931197 2.502540 3.100599 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155223 5.767158 5.886471 4.952468 5.664046 37 H 8.594227 6.547929 6.815878 6.306818 7.048571 38 H 10.055283 8.333169 8.554519 8.271951 8.869206 39 H 8.588043 7.286007 6.949569 7.077631 7.224016 40 H 6.829269 5.151182 4.640669 4.617637 4.799022 41 H 3.990298 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061748 43 H 5.036891 5.061328 4.689296 5.087905 5.351957 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089484 2.177270 2.732129 4.177779 46 H 6.056035 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028503 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933106 3.762760 2.453493 2.418334 25 C 4.158850 3.753460 2.486645 3.719285 1.397793 26 C 3.869796 6.254684 5.767532 10.307000 6.776829 27 C 4.879857 7.248540 6.572461 10.556403 7.393288 28 C 6.129545 8.535115 7.920948 11.893993 8.770885 29 C 6.575778 8.987953 8.559431 12.933109 9.559751 30 C 5.868211 8.213343 7.964283 12.739841 9.098862 31 C 4.528699 6.855394 6.612105 11.493214 7.768670 32 H 6.751823 7.928890 7.026122 8.816103 7.098803 33 H 5.744776 7.656029 7.228763 11.259739 8.076930 34 H 2.467274 4.218272 3.204007 7.109717 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821444 2.743451 2.723896 4.582591 2.157505 38 H 6.860563 5.068652 4.645479 2.670944 3.401847 39 H 6.182570 5.870453 4.631783 2.672999 3.401124 40 H 3.779629 4.020337 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939062 42 H 7.639336 10.053448 9.635281 13.952136 10.629983 43 H 6.507179 8.765584 8.657460 13.625010 9.866910 44 H 3.397380 5.168238 5.019736 9.875368 6.133306 45 H 2.561050 3.946388 3.543881 8.121168 4.481847 46 H 2.769888 4.798002 4.201682 8.595252 5.103352 47 H 2.685932 4.466486 4.389509 9.436534 5.581856 48 H 3.436698 5.699861 5.407987 10.257087 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040446 9.082092 9.041514 7.941092 6.731918 27 C 8.716770 9.626860 9.388704 8.175445 7.089944 28 C 10.096939 11.008845 10.748986 9.515164 8.452075 29 C 10.847947 11.858883 11.725692 10.547471 9.403874 30 C 10.320643 11.430085 11.458567 10.375102 9.144409 31 C 8.965926 10.097691 10.184761 9.151948 7.891096 32 H 7.860083 8.297132 8.026012 7.273439 6.779114 33 H 9.084956 10.039353 10.093010 9.195327 8.148802 34 H 5.125490 6.013238 5.855766 4.742174 3.559115 35 H 6.797685 8.066533 8.396160 7.543703 6.170770 36 H 2.929160 4.245969 5.260100 5.269073 4.273411 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281442 9.077267 8.707457 7.441543 6.456942 42 H 11.924982 12.925348 12.764092 11.565611 10.443212 43 H 11.041018 12.202600 12.315042 11.278550 10.015395 44 H 7.088276 8.241832 8.554310 7.783733 6.553581 45 H 5.413159 6.510383 6.809728 6.096579 4.911530 46 H 6.457076 7.444773 7.323645 6.168424 4.938046 47 H 6.777603 7.933576 8.086895 7.122843 5.810636 48 H 7.837587 8.941636 8.944120 7.835846 6.553241 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647905 6.481406 7.248881 7.254953 33 H 3.143348 3.631255 4.037482 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308625 8.323801 9.604948 10.027235 9.208444 37 H 8.336646 9.153030 10.518442 11.155127 10.503803 38 H 10.057346 10.647582 12.031159 12.851045 12.375845 39 H 8.167616 8.218675 9.506732 10.632013 10.600640 40 H 5.917623 6.159595 7.500049 8.501815 8.334702 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319374 3.650647 4.732866 5.439521 5.223034 47 H 4.010416 4.727007 5.639301 5.963911 5.412876 48 H 2.673589 3.195732 3.931865 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953905 4.925416 0.000000 35 H 2.823178 7.125535 4.807305 3.501508 0.000000 36 H 7.853485 8.734430 8.586581 5.257769 5.208230 37 H 9.127827 8.318688 9.264361 5.652893 6.806460 38 H 11.028348 9.047142 10.877873 7.035107 8.933796 39 H 9.452480 7.325475 9.465643 5.025005 8.083106 40 H 7.139373 6.424923 7.563165 2.775645 5.630861 41 H 3.363095 5.297703 4.176870 3.177367 4.518860 42 H 3.383894 8.033410 4.818168 6.932242 6.048317 43 H 2.131928 8.044216 4.130806 6.555810 4.557422 44 H 2.788377 5.156167 2.700324 3.637926 2.575058 45 H 4.093895 4.587229 3.794582 2.552581 3.023265 46 H 4.244822 7.389573 6.232605 2.674055 3.059627 47 H 4.434444 8.579525 6.846441 3.908771 2.518377 48 H 3.076384 7.890700 5.746282 3.772771 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317586 0.000000 38 H 4.709904 2.457952 0.000000 39 H 6.280787 4.949933 4.294679 0.000000 40 H 4.741740 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829081 10.120222 7.382078 5.480895 42 H 11.088649 12.237510 13.922608 11.609485 9.521041 43 H 9.711305 11.139994 13.116320 11.557272 9.248409 44 H 6.063995 7.097076 9.046795 8.298574 6.114179 45 H 4.854873 5.511888 7.326681 6.668301 4.602373 46 H 5.806274 6.889206 8.469992 6.394354 4.056843 47 H 5.354089 6.961465 8.863542 7.541167 5.151315 48 H 6.693228 8.111950 9.929907 8.103376 5.716809 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491637 6.394381 6.056853 4.763876 4.403371 47 H 4.895421 6.878316 5.991853 4.922464 4.823800 48 H 3.557340 5.139907 4.555423 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935954321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000022 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000147 -0.000000425 -0.000000475 2 9 0.000000124 0.000000099 -0.000000051 3 9 0.000000636 0.000000827 0.000000327 4 8 0.000000224 0.000000158 0.000000079 5 7 -0.000000123 0.000000155 0.000000604 6 7 -0.000000250 0.000000180 0.000000399 7 7 -0.000000063 0.000000475 0.000000701 8 7 -0.000000115 -0.000000159 -0.000000269 9 7 -0.000000408 -0.000000457 -0.000000080 10 6 -0.000000456 0.000000055 0.000000855 11 6 -0.000000447 0.000000063 0.000000551 12 6 -0.000000075 0.000000010 0.000000113 13 6 -0.000000025 0.000000140 0.000000100 14 6 0.000000189 0.000000027 -0.000000223 15 6 0.000000302 0.000000062 -0.000000378 16 6 0.000000075 -0.000000277 -0.000000273 17 6 -0.000000115 -0.000000550 -0.000000532 18 6 -0.000000148 -0.000000410 -0.000000227 19 6 -0.000000352 -0.000000452 -0.000000111 20 6 -0.000000214 -0.000000379 -0.000000329 21 6 -0.000000358 -0.000000634 -0.000000321 22 6 -0.000000490 -0.000000574 -0.000000267 23 6 -0.000000306 -0.000000435 -0.000000175 24 6 -0.000000197 -0.000000209 -0.000000219 25 6 -0.000000034 -0.000000221 -0.000000152 26 6 0.000000284 0.000000263 0.000000119 27 6 0.000000405 0.000000460 0.000000202 28 6 0.000000427 0.000000684 0.000000313 29 6 0.000000501 0.000000631 0.000000185 30 6 0.000000367 0.000000451 0.000000132 31 6 0.000000170 0.000000327 0.000000084 32 1 -0.000000356 0.000000285 0.000000841 33 1 -0.000000132 0.000000356 0.000000518 34 1 0.000000086 0.000000086 -0.000000012 35 1 0.000000109 -0.000000076 -0.000000240 36 1 -0.000000304 -0.000000685 -0.000000571 37 1 -0.000000446 -0.000000728 -0.000000343 38 1 -0.000000560 -0.000000731 -0.000000274 39 1 -0.000000049 -0.000000121 -0.000000080 40 1 0.000000050 -0.000000109 -0.000000128 41 1 0.000000359 0.000000525 0.000000227 42 1 0.000000574 0.000000773 0.000000297 43 1 0.000000335 0.000000424 0.000000121 44 1 -0.000000167 -0.000000058 0.000000161 45 1 -0.000000243 -0.000000135 0.000000064 46 1 0.000000437 0.000000147 -0.000000334 47 1 0.000000441 -0.000000019 -0.000000566 48 1 0.000000484 0.000000180 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 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 0.000000187 RMS 0.000000028 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= -4.14D-11 DEPred=-4.26D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00226 0.00274 0.00332 0.00387 0.00785 Eigenvalues --- 0.00987 0.01034 0.01355 0.01542 0.01657 Eigenvalues --- 0.01825 0.01925 0.02020 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02342 Eigenvalues --- 0.02516 0.02565 0.02597 0.03327 0.04339 Eigenvalues --- 0.04731 0.05026 0.05119 0.05472 0.05567 Eigenvalues --- 0.05650 0.05978 0.06600 0.06856 0.06964 Eigenvalues --- 0.07241 0.08309 0.09028 0.09536 0.12671 Eigenvalues --- 0.15446 0.15569 0.15868 0.15973 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16031 0.16046 0.16652 0.17466 0.17625 Eigenvalues --- 0.19173 0.19399 0.21122 0.22033 0.22241 Eigenvalues --- 0.22798 0.23085 0.23248 0.23559 0.23800 Eigenvalues --- 0.24096 0.24657 0.24916 0.24988 0.25069 Eigenvalues --- 0.25131 0.25348 0.25843 0.26079 0.26694 Eigenvalues --- 0.27869 0.29268 0.29564 0.30457 0.31175 Eigenvalues --- 0.32908 0.34084 0.34312 0.34614 0.34679 Eigenvalues --- 0.34728 0.34966 0.35053 0.35296 0.35470 Eigenvalues --- 0.35533 0.35569 0.35591 0.35603 0.35651 Eigenvalues --- 0.35846 0.35988 0.36102 0.36358 0.37750 Eigenvalues --- 0.39688 0.39759 0.40529 0.42468 0.42848 Eigenvalues --- 0.43435 0.44445 0.46033 0.46105 0.46649 Eigenvalues --- 0.47266 0.47303 0.47557 0.47916 0.48316 Eigenvalues --- 0.48462 0.48905 0.50435 0.52182 0.52327 Eigenvalues --- 0.53147 0.53982 0.55608 0.59724 0.62258 Eigenvalues --- 0.66304 0.81865 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.24426335D-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= 2.26452875D-03 Skip linear search -- no minimum in search direction. 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 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 -0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 -0.00000 0.00000 -0.00000 -0.00000 1.23099 D6 -0.87996 0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13770 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0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000007 0.000004 NO Predicted change in Energy=-9.226420D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928260 6.666796 2 9 0 -2.010746 10.807672 2.820755 3 9 0 2.349026 9.406369 -0.071944 4 8 0 1.087316 8.425779 4.448301 5 7 0 1.127521 11.186782 5.096724 6 7 0 2.119152 10.907688 5.972508 7 7 0 2.735319 12.582013 4.589416 8 7 0 -0.487345 7.382547 6.488937 9 7 0 3.761461 4.252706 11.999752 10 6 0 3.055866 11.767521 5.628266 11 6 0 1.517465 12.184103 4.282647 12 6 0 -0.104811 10.428551 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346829 8.332249 4.367482 15 6 0 -1.354410 7.107835 3.441626 16 6 0 -1.471169 7.876921 5.798358 17 6 0 -2.190559 7.235645 8.031527 18 6 0 -0.870976 7.018647 7.765210 19 6 0 2.981967 4.723784 11.286246 20 6 0 0.123615 6.437370 8.684353 21 6 0 -0.112458 6.380374 10.061757 22 6 0 0.818402 5.817845 10.916929 23 6 0 2.013411 5.306405 10.402798 24 6 0 2.264295 5.366643 9.029853 25 6 0 1.324661 5.928350 8.182145 26 6 0 0.058724 9.653789 2.719805 27 6 0 1.168865 9.310354 1.952778 28 6 0 1.266865 9.753462 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817125 10.888802 0.804693 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002385 11.814575 6.147879 33 1 0 0.888619 12.583482 3.500067 34 1 0 0.945324 8.005936 5.317358 35 1 0 -2.208100 8.961255 4.132518 36 1 0 -2.740501 7.011551 8.932608 37 1 0 -1.024817 6.794663 10.475519 38 1 0 0.629648 5.779493 11.983397 39 1 0 3.192140 4.971366 8.633048 40 1 0 1.514394 5.970764 7.116909 41 1 0 1.950861 8.701025 2.384543 42 1 0 0.412448 10.864231 -0.975667 43 1 0 -1.611963 11.500795 0.395480 44 1 0 -0.927147 11.085597 4.823353 45 1 0 -0.254345 10.104958 6.136240 46 1 0 -0.464696 6.500672 3.615417 47 1 0 -2.238533 6.494269 3.627263 48 1 0 -1.365802 7.414819 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900071 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468519 3.895186 5.601525 2.836408 0.000000 6 N 5.941225 5.196114 6.232351 3.089946 1.352118 7 N 7.652976 5.366710 5.653514 4.473266 2.188389 8 N 2.551934 5.244787 7.428730 2.780663 4.360993 9 N 9.344257 12.670436 13.201556 9.032719 10.132663 10 C 7.223329 5.871455 6.210239 4.053980 2.082861 11 C 6.630888 4.059552 5.231612 3.786485 1.345149 12 C 4.113018 3.000330 5.821064 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701019 3.808549 5.598560 2.951677 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320115 9.538664 5.000039 5.935840 18 C 2.540900 6.332726 8.802876 4.100831 5.337430 19 C 8.190254 11.558780 12.301857 8.003246 9.138900 20 C 3.985957 7.618190 9.510003 4.777722 6.036209 21 C 4.702077 8.696929 10.858520 6.093770 7.020731 22 C 6.074454 9.922222 11.660860 6.979741 7.924382 23 C 6.760551 10.195350 11.253559 6.785587 7.969822 24 C 6.291625 9.296970 9.958377 5.633312 7.115882 25 C 4.977298 7.979801 9.015316 4.498341 6.099983 26 C 5.268108 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827864 3.614576 2.348014 4.942613 5.155190 30 C 6.912360 2.344316 3.604249 4.792626 4.721437 31 C 5.598886 1.358205 4.058528 3.679693 3.692295 32 H 8.002574 6.945599 6.871627 4.782273 3.124723 33 H 6.827758 3.467172 4.998611 4.269090 2.134750 34 H 4.145756 4.777143 5.742488 0.975546 3.193691 35 H 2.841845 2.273528 6.216352 3.353538 4.124200 36 H 2.455348 7.231724 10.616986 6.063104 6.863538 37 H 4.426094 8.698948 11.377733 6.591586 7.270124 38 H 6.772663 10.779994 12.705973 7.999373 8.770001 39 H 7.115430 9.742445 9.805967 5.820255 7.443094 40 H 4.917227 7.367443 8.011217 3.651159 5.606930 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859712 4.504208 2.586969 5.985059 6.122851 43 H 7.344880 2.553704 4.504946 5.759096 5.450235 44 H 4.190017 2.293867 6.125116 3.357583 2.075242 45 H 3.523557 3.817223 6.768096 2.732917 2.039728 46 H 4.200595 4.644567 5.473275 2.609305 5.166145 47 H 3.440326 4.394062 6.573443 3.932697 5.958969 48 H 4.593702 3.479812 4.883601 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405325 0.000000 9 N 9.127631 11.195687 7.630029 0.000000 10 C 1.317288 1.358439 5.702903 9.877558 0.000000 11 C 2.201565 1.317425 5.651718 11.291426 2.085883 12 C 2.434165 3.601575 3.366747 10.030102 3.471991 13 C 3.305458 4.411157 2.973660 10.014692 4.294755 14 C 4.606736 5.896921 2.478149 10.049321 5.724893 15 C 5.736713 6.928919 3.180153 10.371375 6.778245 16 C 4.701732 6.426039 1.299698 8.886655 5.971578 17 C 6.024704 8.043385 2.302629 7.750566 7.337475 18 C 5.222958 7.351331 1.381473 6.858663 6.522149 19 C 8.198837 10.327639 6.489939 1.156987 9.035066 20 C 5.596429 7.832378 2.467079 5.385031 6.807957 21 C 6.496046 8.747381 3.729602 4.825977 7.662602 22 C 7.214275 9.458645 4.874462 3.504820 8.268909 23 C 7.142341 9.340827 5.087480 2.591568 8.101167 24 C 6.330214 8.485335 4.253427 3.507516 7.291681 25 C 5.505226 7.692131 2.874892 4.829069 6.604187 26 C 4.049407 4.385670 4.434309 11.357790 4.680798 27 C 4.428628 4.484349 5.199636 11.543096 4.807042 28 C 5.516956 5.070739 6.545650 12.860904 5.664451 29 C 6.207327 5.543467 7.212755 13.939282 6.343552 30 C 5.943769 5.459940 6.686794 13.796035 6.248125 31 C 4.931894 4.901229 5.360138 12.569317 5.465819 32 H 2.097562 2.150169 6.317980 9.564744 1.080792 33 H 3.230396 2.144058 6.154377 12.243354 3.145153 34 H 3.198009 4.967340 1.952883 8.165278 4.324417 35 H 5.089133 6.144594 3.317533 10.940725 6.149937 36 H 6.896253 8.937448 3.344529 7.700267 8.193644 37 H 6.861386 9.070736 4.065380 5.629680 8.054635 38 H 8.040385 10.265432 5.831513 3.484193 9.062599 39 H 6.593156 8.630272 4.893834 3.489311 7.432027 40 H 5.103783 7.182443 2.528722 5.642978 6.180177 41 H 4.215587 4.531987 4.952705 10.747933 4.598497 42 H 7.154849 6.270299 8.285655 14.942880 7.170462 43 H 6.736188 6.136529 7.440091 14.699239 7.017251 44 H 3.260697 3.963287 4.084138 10.962307 4.120352 45 H 2.510910 4.179301 2.755033 9.206320 3.738937 46 H 5.626183 6.940568 3.005884 9.654576 6.647227 47 H 6.630826 7.919947 3.470572 10.541495 7.735752 48 H 6.094848 6.952463 4.187738 11.337931 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231236 4.806190 4.827127 3.916586 4.667190 18 C 6.671943 4.391127 4.280200 3.673764 4.351441 19 C 10.336900 8.958741 8.936019 8.923496 9.275016 20 C 7.371755 5.364804 5.292375 4.938436 5.488193 21 C 8.350930 6.398448 6.529369 6.144775 6.774789 22 C 9.221260 7.474584 7.595031 7.342051 7.890839 23 C 9.219813 7.666266 7.631695 7.541352 7.940106 24 C 8.340951 6.828360 6.606676 6.600965 6.881500 25 C 7.374123 5.635016 5.353998 5.240920 5.571456 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665335 28 C 4.381832 4.716009 3.805715 4.764998 4.657183 29 C 4.702327 5.073127 4.347236 5.118541 5.097989 30 C 4.384550 4.384826 3.844026 4.417014 4.640884 31 C 3.694737 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583175 4.880842 5.917542 34 H 4.342240 2.648814 1.931197 2.502541 3.100601 35 H 4.928399 2.743330 2.164447 1.092082 2.154363 36 H 8.155225 5.767160 5.886472 4.952468 5.664044 37 H 8.594237 6.547939 6.815884 6.306820 7.048571 38 H 10.055287 8.333174 8.554522 8.271952 8.869207 39 H 8.588021 7.285994 6.949562 7.077629 7.224021 40 H 6.829248 5.151167 4.640660 4.617636 4.799028 41 H 3.990296 3.823664 2.730554 3.865592 3.818442 42 H 5.532901 6.119875 5.430001 6.168892 6.061747 43 H 5.036893 5.061328 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056034 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453493 2.418334 25 C 4.158849 3.753462 2.486645 3.719285 1.397793 26 C 3.869797 6.254685 5.767532 10.306998 6.776828 27 C 4.879857 7.248540 6.572461 10.556400 7.393287 28 C 6.129544 8.535115 7.920947 11.893991 8.770884 29 C 6.575779 8.987954 8.559431 12.933106 9.559751 30 C 5.868211 8.213343 7.964283 12.739839 9.098862 31 C 4.528700 6.855395 6.612105 11.493212 7.768670 32 H 6.751820 7.928889 7.026118 8.816086 7.098795 33 H 5.744777 7.656032 7.228763 11.259731 8.076927 34 H 2.467274 4.218272 3.204007 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645479 2.670945 3.401847 39 H 6.182569 5.870454 4.631784 2.672999 3.401124 40 H 3.779629 4.020339 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804179 6.939061 42 H 7.639336 10.053449 9.635281 13.952133 10.629982 43 H 6.507179 8.765585 8.657461 13.625008 9.866910 44 H 3.397382 5.168242 5.019737 9.875365 6.133306 45 H 2.561050 3.946390 3.543881 8.121164 4.481845 46 H 2.769888 4.798001 4.201684 8.595256 5.103355 47 H 2.685931 4.466484 4.389509 9.436538 5.581857 48 H 3.436698 5.699860 5.407988 10.257091 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040448 9.082094 9.041512 7.941087 6.731913 27 C 8.716772 9.626861 9.388702 8.175440 7.089939 28 C 10.096941 11.008846 10.748984 9.515159 8.452070 29 C 10.847949 11.858884 11.725691 10.547466 9.403870 30 C 10.320645 11.430087 11.458566 10.375097 9.144404 31 C 8.965929 10.097693 10.184759 9.151944 7.891092 32 H 7.860084 8.297130 8.025997 7.273414 6.779092 33 H 9.084959 10.039354 10.093003 9.195313 8.148789 34 H 5.125493 6.013239 5.855765 4.742169 3.559110 35 H 6.797686 8.066534 8.396159 7.543701 6.170768 36 H 2.929159 4.245969 5.260101 5.269075 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077268 8.707455 7.441537 6.456937 42 H 11.924984 12.925350 12.764090 11.565606 10.443207 43 H 11.041020 12.202601 12.315041 11.278545 10.015391 44 H 7.088281 8.241834 8.554307 7.783726 6.553573 45 H 5.413164 6.510385 6.809725 6.096570 4.911521 46 H 6.457077 7.444775 7.323649 6.168430 4.938052 47 H 6.777601 7.933576 8.086898 7.122848 5.810642 48 H 7.837588 8.941637 8.944123 7.835850 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647905 6.481407 7.248883 7.254955 33 H 3.143348 3.631255 4.037483 4.053790 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089581 36 H 7.308626 8.323801 9.604948 10.027235 9.208445 37 H 8.336652 9.153035 10.518446 11.155132 10.503808 38 H 10.057349 10.647585 12.031162 12.851048 12.375848 39 H 8.167609 8.218667 9.506724 10.632006 10.600633 40 H 5.917615 6.159586 7.500041 8.501808 8.334695 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903432 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418166 46 H 3.319373 3.650645 4.732864 5.439519 5.223032 47 H 4.010416 4.727007 5.639301 5.963911 5.412876 48 H 2.673590 3.195733 3.931866 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953900 4.925413 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853486 8.734430 8.586584 5.257769 5.208230 37 H 9.127833 8.318698 9.264372 5.652898 6.806462 38 H 11.028351 9.047145 10.877878 7.035110 8.933796 39 H 9.452473 7.325440 9.465624 5.024997 8.083104 40 H 7.139366 6.424892 7.563146 2.775634 5.630859 41 H 3.363095 5.297702 4.176869 3.177366 4.518860 42 H 3.383894 8.033413 4.818170 6.932242 6.048318 43 H 2.131928 8.044219 4.130809 6.555810 4.557422 44 H 2.788376 5.156168 2.700324 3.637926 2.575058 45 H 4.093895 4.587229 3.794582 2.552581 3.023262 46 H 4.244820 7.389570 6.232604 2.674057 3.059627 47 H 4.434444 8.579523 6.846442 3.908772 2.518377 48 H 3.076384 7.890700 5.746283 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317581 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280789 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829086 10.120225 7.382069 5.480886 42 H 11.088650 12.237515 13.922611 11.609478 9.521034 43 H 9.711306 11.140000 13.116323 11.557265 9.248403 44 H 6.063999 7.097087 9.046800 8.298562 6.114167 45 H 4.854875 5.511898 7.326687 6.668289 4.602359 46 H 5.806273 6.889206 8.469993 6.394361 4.056852 47 H 5.354086 6.961461 8.863540 7.541175 5.151324 48 H 6.693227 8.111950 9.929908 8.103381 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491636 6.394379 6.056851 4.763876 4.403371 47 H 4.895421 6.878316 5.991854 4.922464 4.823799 48 H 3.557342 5.139907 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937739952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3512 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000123 -0.000000448 -0.000000448 2 9 0.000000092 0.000000103 -0.000000025 3 9 0.000000613 0.000000845 0.000000352 4 8 0.000000159 0.000000192 0.000000058 5 7 -0.000000306 0.000000154 0.000000351 6 7 -0.000000258 0.000000042 0.000000571 7 7 -0.000000325 0.000000249 0.000000834 8 7 -0.000000001 -0.000000191 -0.000000291 9 7 -0.000000475 -0.000000424 -0.000000139 10 6 -0.000000265 0.000000376 0.000000632 11 6 -0.000000086 0.000000275 0.000000585 12 6 -0.000000133 -0.000000018 0.000000161 13 6 0.000000068 0.000000086 0.000000045 14 6 0.000000148 -0.000000021 -0.000000245 15 6 0.000000360 0.000000086 -0.000000376 16 6 0.000000060 -0.000000219 -0.000000286 17 6 -0.000000253 -0.000000519 -0.000000448 18 6 -0.000000152 -0.000000385 -0.000000344 19 6 -0.000000177 -0.000000556 0.000000047 20 6 -0.000000215 -0.000000398 -0.000000251 21 6 -0.000000399 -0.000000551 -0.000000308 22 6 -0.000000543 -0.000000531 -0.000000215 23 6 -0.000000329 -0.000000427 -0.000000185 24 6 -0.000000116 -0.000000266 -0.000000253 25 6 -0.000000114 -0.000000229 -0.000000243 26 6 0.000000243 0.000000302 0.000000104 27 6 0.000000368 0.000000495 0.000000189 28 6 0.000000453 0.000000676 0.000000261 29 6 0.000000482 0.000000632 0.000000244 30 6 0.000000362 0.000000438 0.000000141 31 6 0.000000254 0.000000288 0.000000034 32 1 -0.000000425 0.000000251 0.000000838 33 1 -0.000000127 0.000000273 0.000000578 34 1 0.000000058 0.000000071 0.000000020 35 1 0.000000124 -0.000000087 -0.000000252 36 1 -0.000000287 -0.000000692 -0.000000574 37 1 -0.000000436 -0.000000727 -0.000000371 38 1 -0.000000543 -0.000000748 -0.000000257 39 1 -0.000000030 -0.000000136 -0.000000073 40 1 0.000000039 -0.000000097 -0.000000157 41 1 0.000000372 0.000000513 0.000000231 42 1 0.000000577 0.000000769 0.000000295 43 1 0.000000349 0.000000417 0.000000115 44 1 -0.000000153 -0.000000043 0.000000154 45 1 -0.000000248 -0.000000142 0.000000148 46 1 0.000000430 0.000000138 -0.000000335 47 1 0.000000424 -0.000000020 -0.000000562 48 1 0.000000483 0.000000201 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 RMS 0.000000357 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 0.000000032 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 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00228 0.00284 0.00338 0.00405 0.00786 Eigenvalues --- 0.00994 0.01035 0.01358 0.01558 0.01660 Eigenvalues --- 0.01825 0.01925 0.02022 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02270 Eigenvalues --- 0.02290 0.02294 0.02308 0.02328 0.02343 Eigenvalues --- 0.02515 0.02570 0.02597 0.03328 0.04350 Eigenvalues --- 0.04736 0.05000 0.05125 0.05476 0.05561 Eigenvalues --- 0.05651 0.05982 0.06600 0.06874 0.06964 Eigenvalues --- 0.07237 0.08299 0.09024 0.09543 0.12686 Eigenvalues --- 0.15430 0.15570 0.15865 0.15977 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16007 Eigenvalues --- 0.16031 0.16046 0.16660 0.17425 0.17626 Eigenvalues --- 0.19209 0.19371 0.21130 0.22031 0.22257 Eigenvalues --- 0.22821 0.23096 0.23263 0.23555 0.23793 Eigenvalues --- 0.24100 0.24657 0.24920 0.24988 0.25072 Eigenvalues --- 0.25132 0.25389 0.25840 0.26095 0.26707 Eigenvalues --- 0.27909 0.29259 0.29570 0.30476 0.31186 Eigenvalues --- 0.32906 0.33970 0.34329 0.34614 0.34681 Eigenvalues --- 0.34728 0.34958 0.35048 0.35293 0.35471 Eigenvalues --- 0.35534 0.35571 0.35592 0.35608 0.35651 Eigenvalues --- 0.35844 0.35995 0.36103 0.36316 0.37779 Eigenvalues --- 0.39706 0.39783 0.40488 0.42451 0.42847 Eigenvalues --- 0.43437 0.44488 0.46097 0.46157 0.46650 Eigenvalues --- 0.47269 0.47296 0.47553 0.47927 0.48314 Eigenvalues --- 0.48477 0.48953 0.50431 0.52167 0.52338 Eigenvalues --- 0.53139 0.53973 0.55608 0.59771 0.62296 Eigenvalues --- 0.66232 0.81301 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.31450045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27747768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 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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 0.000017 0.000004 NO Predicted change in Energy=-4.334468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928270 6.666799 2 9 0 -2.010748 10.807664 2.820751 3 9 0 2.349033 9.406376 -0.071941 4 8 0 1.087319 8.425783 4.448303 5 7 0 1.127514 11.186789 5.096722 6 7 0 2.119146 10.907700 5.972507 7 7 0 2.735304 12.582030 4.589417 8 7 0 -0.487343 7.382543 6.488937 9 7 0 3.761454 4.252683 11.999749 10 6 0 3.055855 11.767540 5.628267 11 6 0 1.517452 12.184113 4.282647 12 6 0 -0.104814 10.428552 5.106724 13 6 0 -0.056362 9.192572 4.169299 14 6 0 -1.346825 8.332246 4.367481 15 6 0 -1.354400 7.107830 3.441628 16 6 0 -1.471166 7.876921 5.798359 17 6 0 -2.190554 7.235656 8.031531 18 6 0 -0.870973 7.018650 7.765211 19 6 0 2.981961 4.723766 11.286243 20 6 0 0.123616 6.437368 8.684353 21 6 0 -0.112445 6.380396 10.061760 22 6 0 0.818412 5.817861 10.916931 23 6 0 2.013408 5.306393 10.402797 24 6 0 2.264280 5.366608 9.029848 25 6 0 1.324649 5.928321 8.182141 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168869 9.310358 1.952780 28 6 0 1.266870 9.753465 0.645392 29 6 0 0.295532 10.538315 0.050610 30 6 0 -0.817125 10.888798 0.804691 31 6 0 -0.912046 10.444202 2.109786 32 1 0 4.002373 11.814599 6.147881 33 1 0 0.888604 12.583489 3.500066 34 1 0 0.945326 8.005938 5.317359 35 1 0 -2.208098 8.961248 4.132515 36 1 0 -2.740495 7.011566 8.932614 37 1 0 -1.024793 6.794708 10.475524 38 1 0 0.629668 5.779527 11.983402 39 1 0 3.192115 4.971309 8.633041 40 1 0 1.514373 5.970718 7.116902 41 1 0 1.950867 8.701032 2.384547 42 1 0 0.412451 10.864230 -0.975668 43 1 0 -1.611965 11.500787 0.395477 44 1 0 -0.927153 11.085595 4.823351 45 1 0 -0.254347 10.104960 6.136239 46 1 0 -0.464685 6.500669 3.615422 47 1 0 -2.238522 6.494263 3.627263 48 1 0 -1.365789 7.414813 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900065 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468509 3.895185 5.601523 2.836409 0.000000 6 N 5.941216 5.196113 6.232348 3.089948 1.352118 7 N 7.652965 5.366709 5.653516 4.473271 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360998 9 N 9.344256 12.670441 13.201559 9.032723 10.132681 10 C 7.223320 5.871454 6.210238 4.053984 2.082861 11 C 6.630877 4.059550 5.231613 3.786489 1.345149 12 C 4.113008 3.000330 5.821063 2.421938 1.446947 13 C 4.043257 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701026 3.808550 5.598562 2.951675 5.053428 16 C 1.736377 4.212666 7.168930 2.944443 4.266223 17 C 1.719250 6.320111 9.538665 5.000037 5.935834 18 C 2.540900 6.332724 8.802876 4.100830 5.337431 19 C 8.190254 11.558785 12.301860 8.003250 9.138917 20 C 3.985956 7.618190 9.510004 4.777723 6.036216 21 C 4.702077 8.696923 10.858514 6.093762 7.020720 22 C 6.074454 9.922218 11.660855 6.979736 7.924378 23 C 6.760551 10.195353 11.253561 6.785590 7.969836 24 C 6.291623 9.296980 9.958386 5.633324 7.115913 25 C 4.977297 7.979810 9.015326 4.498354 6.100013 26 C 5.268105 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032011 4.678480 29 C 7.827862 3.614576 2.348014 4.942614 5.155188 30 C 6.912357 2.344316 3.604249 4.792626 4.721436 31 C 5.598882 1.358205 4.058528 3.679693 3.692293 32 H 8.002566 6.945598 6.871626 4.782277 3.124723 33 H 6.827746 3.467170 4.998613 4.269093 2.134750 34 H 4.145753 4.777143 5.742489 0.975546 3.193695 35 H 2.841844 2.273526 6.216351 3.353538 4.124201 36 H 2.455348 7.231719 10.616987 6.063102 6.863530 37 H 4.426095 8.698935 11.377720 6.591571 7.270097 38 H 6.772664 10.779987 12.705964 7.999364 8.769987 39 H 7.115429 9.742460 9.805983 5.820273 7.443139 40 H 4.917224 7.367458 8.011234 3.651183 5.606977 41 H 6.571763 4.508056 2.586576 2.254012 3.769986 42 H 8.859710 4.504208 2.586969 5.985059 6.122849 43 H 7.344876 2.553704 4.504946 5.759096 5.450234 44 H 4.190003 2.293867 6.125117 3.357583 2.075242 45 H 3.523546 3.817224 6.768095 2.732916 2.039728 46 H 4.200601 4.644568 5.473279 2.609305 5.166146 47 H 3.440338 4.394061 6.573445 3.932696 5.958969 48 H 4.593709 3.479813 4.883601 3.355281 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405333 0.000000 9 N 9.127654 11.195715 7.630029 0.000000 10 C 1.317288 1.358439 5.702911 9.877587 0.000000 11 C 2.201565 1.317425 5.651724 11.291447 2.085883 12 C 2.434165 3.601575 3.366751 10.030114 3.471991 13 C 3.305459 4.411159 2.973662 10.014697 4.294757 14 C 4.606737 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928922 3.180148 10.371367 6.778247 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024699 8.043379 2.302629 7.750566 7.337469 18 C 5.222960 7.351333 1.381473 6.858663 6.522152 19 C 8.198859 10.327663 6.489939 1.156987 9.035093 20 C 5.596438 7.832387 2.467079 5.385031 6.807967 21 C 6.496036 8.747370 3.729600 4.825977 7.662592 22 C 7.214271 9.458641 4.874460 3.504821 8.268906 23 C 7.142359 9.340847 5.087480 2.591568 8.101189 24 C 6.330253 8.485376 4.253428 3.507516 7.291726 25 C 5.505264 7.692169 2.874894 4.829069 6.604228 26 C 4.049407 4.385671 4.434310 11.357795 4.680799 27 C 4.428627 4.484352 5.199637 11.543100 4.807043 28 C 5.516954 5.070740 6.545651 12.860908 5.664451 29 C 6.207324 5.543467 7.212756 13.939287 6.343550 30 C 5.943767 5.459939 6.686795 13.796040 6.248123 31 C 4.931893 4.901229 5.360138 12.569322 5.465818 32 H 2.097562 2.150169 6.317989 9.564778 1.080791 33 H 3.230396 2.144058 6.154381 12.243373 3.145152 34 H 3.198015 4.967348 1.952883 8.165281 4.324424 35 H 5.089134 6.144594 3.317534 10.940727 6.149939 36 H 6.896246 8.937438 3.344529 7.700265 8.193636 37 H 6.861357 9.070705 4.065376 5.629681 8.054604 38 H 8.040371 10.265416 5.831511 3.484193 9.062583 39 H 6.593213 8.630333 4.893837 3.489311 7.432092 40 H 5.103841 7.182500 2.528726 5.642979 6.180239 41 H 4.215586 4.531991 4.952706 10.747936 4.598499 42 H 7.154846 6.270299 8.285655 14.942885 7.170460 43 H 6.736186 6.136527 7.440092 14.699244 7.017249 44 H 3.260697 3.963286 4.084141 10.962318 4.120351 45 H 2.510910 4.179300 2.755038 9.206332 3.738936 46 H 5.626185 6.940572 3.005877 9.654565 6.647230 47 H 6.630827 7.919949 3.470568 10.541485 7.735754 48 H 6.094847 6.952464 4.187734 11.337922 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506715 2.481796 17 C 7.231229 4.806183 4.827124 3.916586 4.667194 18 C 6.671944 4.391126 4.280200 3.673763 4.351439 19 C 10.336920 8.958751 8.936024 8.923496 9.275008 20 C 7.371762 5.364808 5.292376 4.938435 5.488189 21 C 8.350919 6.398438 6.529362 6.144772 6.774788 22 C 9.221255 7.474579 7.595027 7.342049 7.890836 23 C 9.219829 7.666275 7.631699 7.541352 7.940099 24 C 8.340985 6.828381 6.606687 6.600966 6.881490 25 C 7.374155 5.635037 5.354010 5.240922 5.571446 26 C 3.312536 2.514833 1.525451 2.537102 2.999976 27 C 3.715946 3.580502 2.535355 3.621630 3.665336 28 C 4.381833 4.716009 3.805715 4.764999 4.657185 29 C 4.702326 5.073127 4.347236 5.118541 5.097991 30 C 4.384549 4.384826 3.844026 4.417014 4.640885 31 C 3.694736 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221412 6.626502 7.627089 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342247 2.648816 1.931197 2.502540 3.100597 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155216 5.767152 5.886469 4.952469 5.664049 37 H 8.594209 6.547916 6.815870 6.306815 7.048573 38 H 10.055272 8.333162 8.554514 8.271949 8.869206 39 H 8.588071 7.286025 6.949579 7.077632 7.224007 40 H 6.829297 5.151201 4.640681 4.617639 4.799012 41 H 3.990299 3.823664 2.730554 3.865593 3.818442 42 H 5.532900 6.119875 5.430001 6.168892 6.061749 43 H 5.036892 5.061328 4.689296 5.087904 5.351957 44 H 2.734081 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177778 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158850 3.753459 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767532 10.307002 6.776829 27 C 4.879857 7.248540 6.572461 10.556404 7.393288 28 C 6.129545 8.535115 7.920947 11.893995 8.770885 29 C 6.575778 8.987952 8.559431 12.933110 9.559751 30 C 5.868210 8.213341 7.964282 12.739843 9.098862 31 C 4.528699 6.855393 6.612104 11.493217 7.768670 32 H 6.751822 7.928884 7.026122 8.816117 7.098807 33 H 5.744775 7.656024 7.228762 11.259748 8.076932 34 H 2.467273 4.218270 3.204007 7.109719 3.804243 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821443 2.743453 2.723895 4.582592 2.157505 38 H 6.860563 5.068653 4.645480 2.670945 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401125 40 H 3.779630 4.020335 2.684835 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053448 9.635280 13.952137 10.629983 43 H 6.507178 8.765582 8.657460 13.625012 9.866911 44 H 3.397379 5.168233 5.019735 9.875374 6.133308 45 H 2.561049 3.946382 3.543880 8.121174 4.481849 46 H 2.769888 4.798004 4.201681 8.595246 5.103348 47 H 2.685932 4.466491 4.389508 9.436529 5.581854 48 H 3.436698 5.699863 5.407986 10.257083 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040442 9.082089 9.041515 7.941098 6.731923 27 C 8.716766 9.626857 9.388705 8.175450 7.089950 28 C 10.096935 11.008842 10.748986 9.515169 8.452079 29 C 10.847943 11.858880 11.725693 10.547476 9.403879 30 C 10.320639 11.430083 11.458569 10.375107 9.144413 31 C 8.965923 10.097689 10.184762 9.151954 7.891101 32 H 7.860073 8.297127 8.026023 7.273465 6.779137 33 H 9.084948 10.039349 10.093017 9.195343 8.148817 34 H 5.125486 6.013235 5.855768 4.742180 3.559122 35 H 6.797684 8.066533 8.396161 7.543704 6.170771 36 H 2.929162 4.245970 5.260099 5.269071 4.273408 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281438 9.077263 8.707458 7.441548 6.456948 42 H 11.924978 12.925345 12.764093 11.565615 10.443216 43 H 11.041015 12.202598 12.315044 11.278555 10.015399 44 H 7.088271 8.241829 8.554315 7.783745 6.553592 45 H 5.413153 6.510380 6.809734 6.096592 4.911543 46 H 6.457074 7.444770 7.323639 6.168416 4.938038 47 H 6.777604 7.933576 8.086890 7.122833 5.810627 48 H 7.837586 8.941634 8.944116 7.835839 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481406 7.248882 7.254953 33 H 3.143350 3.631257 4.037485 4.053791 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089580 36 H 7.308623 8.323801 9.604948 10.027234 9.208443 37 H 8.336638 9.153023 10.518434 11.155120 10.503795 38 H 10.057341 10.647576 12.031154 12.851040 12.375841 39 H 8.167625 8.218684 9.506740 10.632021 10.600648 40 H 5.917634 6.159605 7.500058 8.501824 8.334711 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319375 3.650648 4.732868 5.439522 5.223035 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195732 3.931866 4.243829 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953908 4.925418 0.000000 35 H 2.823177 7.125536 4.807305 3.501508 0.000000 36 H 7.853483 8.734422 8.586574 5.257767 5.208230 37 H 9.127819 8.318666 9.264345 5.652885 6.806458 38 H 11.028343 9.047129 10.877864 7.035102 8.933795 39 H 9.452489 7.325514 9.465668 5.025015 8.083108 40 H 7.139382 6.424959 7.563189 2.775660 5.630864 41 H 3.363095 5.297703 4.176872 3.177367 4.518860 42 H 3.383894 8.033410 4.818171 6.932242 6.048317 43 H 2.131928 8.044217 4.130807 6.555810 4.557421 44 H 2.788377 5.156167 2.700323 3.637927 2.575058 45 H 4.093895 4.587229 3.794582 2.552582 3.023265 46 H 4.244822 7.389574 6.232607 2.674052 3.059627 47 H 4.434444 8.579526 6.846442 3.908769 2.518377 48 H 3.076384 7.890700 5.746284 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317591 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280784 4.949933 4.294679 0.000000 40 H 4.741737 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829073 10.120216 7.382087 5.480906 42 H 11.088649 12.237502 13.922602 11.609493 9.521049 43 H 9.711303 11.139987 13.116316 11.557280 9.248417 44 H 6.063989 7.097063 9.046788 8.298591 6.114197 45 H 4.854866 5.511873 7.326674 6.668320 4.602394 46 H 5.806277 6.889207 8.469990 6.394343 4.056831 47 H 5.354094 6.961471 8.863544 7.541154 5.151300 48 H 6.693231 8.111951 9.929906 8.103368 5.716801 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491639 6.394383 6.056854 4.763876 4.403371 47 H 4.895422 6.878317 5.991853 4.922463 4.823800 48 H 3.557340 5.139908 4.555424 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934736666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3471. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3471. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3219 432. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000205 -0.000000445 -0.000000447 2 9 0.000000118 0.000000116 -0.000000047 3 9 0.000000674 0.000000804 0.000000294 4 8 0.000000270 0.000000152 0.000000078 5 7 -0.000000247 0.000000341 0.000000406 6 7 -0.000000249 0.000000067 0.000000549 7 7 -0.000000180 0.000000296 0.000000714 8 7 -0.000000132 -0.000000071 -0.000000359 9 7 -0.000000375 -0.000000461 -0.000000052 10 6 -0.000000298 0.000000258 0.000000740 11 6 -0.000000383 0.000000046 0.000000620 12 6 -0.000000057 0.000000014 0.000000106 13 6 -0.000000083 0.000000127 0.000000077 14 6 0.000000195 0.000000087 -0.000000235 15 6 0.000000278 0.000000068 -0.000000363 16 6 0.000000187 -0.000000345 -0.000000226 17 6 -0.000000251 -0.000000549 -0.000000536 18 6 -0.000000127 -0.000000397 -0.000000296 19 6 -0.000000619 -0.000000296 -0.000000359 20 6 -0.000000222 -0.000000389 -0.000000298 21 6 -0.000000373 -0.000000709 -0.000000173 22 6 -0.000000352 -0.000000688 -0.000000341 23 6 -0.000000206 -0.000000483 -0.000000103 24 6 -0.000000158 -0.000000192 0.000000041 25 6 0.000000083 -0.000000215 -0.000000207 26 6 0.000000268 0.000000294 0.000000090 27 6 0.000000389 0.000000454 0.000000212 28 6 0.000000359 0.000000705 0.000000358 29 6 0.000000509 0.000000628 0.000000181 30 6 0.000000362 0.000000451 0.000000181 31 6 0.000000238 0.000000299 0.000000036 32 1 -0.000000370 0.000000253 0.000000846 33 1 -0.000000102 0.000000333 0.000000572 34 1 0.000000092 0.000000075 -0.000000000 35 1 0.000000110 -0.000000084 -0.000000228 36 1 -0.000000304 -0.000000694 -0.000000566 37 1 -0.000000487 -0.000000793 -0.000000355 38 1 -0.000000605 -0.000000784 -0.000000321 39 1 -0.000000048 -0.000000030 -0.000000084 40 1 0.000000076 -0.000000045 -0.000000139 41 1 0.000000352 0.000000515 0.000000221 42 1 0.000000573 0.000000772 0.000000299 43 1 0.000000343 0.000000431 0.000000125 44 1 -0.000000167 -0.000000070 0.000000175 45 1 -0.000000249 -0.000000144 0.000000084 46 1 0.000000444 0.000000142 -0.000000334 47 1 0.000000445 -0.000000022 -0.000000570 48 1 0.000000483 0.000000176 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 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 0.000000511 RMS 0.000000109 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= 6.55D-11 DEPred=-4.33D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00274 0.00344 0.00388 0.00789 Eigenvalues --- 0.00977 0.01035 0.01342 0.01587 0.01665 Eigenvalues --- 0.01827 0.01925 0.02018 0.02123 0.02135 Eigenvalues --- 0.02177 0.02191 0.02215 0.02223 0.02229 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02268 Eigenvalues --- 0.02288 0.02296 0.02310 0.02334 0.02347 Eigenvalues --- 0.02516 0.02572 0.02598 0.03335 0.04378 Eigenvalues --- 0.04733 0.05128 0.05256 0.05484 0.05614 Eigenvalues --- 0.05692 0.05975 0.06646 0.06925 0.06972 Eigenvalues --- 0.07278 0.08318 0.09056 0.09571 0.12716 Eigenvalues --- 0.15501 0.15679 0.15871 0.15989 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16036 0.16060 0.16659 0.17616 0.17774 Eigenvalues --- 0.19253 0.19616 0.21127 0.22041 0.22289 Eigenvalues --- 0.22963 0.23082 0.23390 0.23577 0.23930 Eigenvalues --- 0.24159 0.24656 0.24947 0.24992 0.25072 Eigenvalues --- 0.25134 0.25462 0.25855 0.26409 0.26822 Eigenvalues --- 0.28184 0.29482 0.29585 0.30511 0.31200 Eigenvalues --- 0.32931 0.34231 0.34393 0.34617 0.34728 Eigenvalues --- 0.34787 0.34990 0.35100 0.35312 0.35473 Eigenvalues --- 0.35534 0.35572 0.35594 0.35639 0.35674 Eigenvalues --- 0.35895 0.36017 0.36108 0.36440 0.38149 Eigenvalues --- 0.39817 0.39861 0.40962 0.42617 0.42858 Eigenvalues --- 0.43444 0.44512 0.46098 0.46306 0.46651 Eigenvalues --- 0.47283 0.47329 0.47591 0.47964 0.48377 Eigenvalues --- 0.48516 0.49080 0.50595 0.52217 0.52369 Eigenvalues --- 0.53178 0.53987 0.55681 0.59815 0.62359 Eigenvalues --- 0.66489 0.86002 1.30550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.42618823D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.13414 0.86586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 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-0.00039 D98 -3.13521 -0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.999299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928264 6.666798 2 9 0 -2.010746 10.807669 2.820753 3 9 0 2.349028 9.406370 -0.071943 4 8 0 1.087317 8.425780 4.448302 5 7 0 1.127519 11.186785 5.096722 6 7 0 2.119151 10.907693 5.972505 7 7 0 2.735314 12.582019 4.589413 8 7 0 -0.487344 7.382547 6.488938 9 7 0 3.761458 4.252696 11.999751 10 6 0 3.055863 11.767529 5.628263 11 6 0 1.517461 12.184106 4.282645 12 6 0 -0.104811 10.428552 5.106724 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346828 8.332249 4.367483 15 6 0 -1.354408 7.107834 3.441628 16 6 0 -1.471168 7.876922 5.798359 17 6 0 -2.190557 7.235649 8.031529 18 6 0 -0.870975 7.018649 7.765211 19 6 0 2.981965 4.723777 11.286245 20 6 0 0.123615 6.437370 8.684354 21 6 0 -0.112456 6.380376 10.061758 22 6 0 0.818403 5.817845 10.916930 23 6 0 2.013410 5.306400 10.402798 24 6 0 2.264292 5.366635 9.029852 25 6 0 1.324659 5.928345 8.182145 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168866 9.310355 1.952779 28 6 0 1.266867 9.753462 0.645391 29 6 0 0.295531 10.538315 0.050609 30 6 0 -0.817124 10.888800 0.804692 31 6 0 -0.912046 10.444204 2.109787 32 1 0 4.002382 11.814584 6.147876 33 1 0 0.888613 12.583485 3.500065 34 1 0 0.945325 8.005937 5.317359 35 1 0 -2.208099 8.961253 4.132518 36 1 0 -2.740499 7.011556 8.932611 37 1 0 -1.024813 6.794669 10.475520 38 1 0 0.629650 5.779495 11.983398 39 1 0 3.192135 4.971354 8.633047 40 1 0 1.514391 5.970757 7.116908 41 1 0 1.950863 8.701026 2.384545 42 1 0 0.412449 10.864229 -0.975668 43 1 0 -1.611963 11.500792 0.395478 44 1 0 -0.927149 11.085597 4.823352 45 1 0 -0.254345 10.104960 6.136240 46 1 0 -0.464694 6.500672 3.615420 47 1 0 -2.238530 6.494268 3.627265 48 1 0 -1.365799 7.414818 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900070 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233239 4.794380 0.000000 5 N 5.468517 3.895186 5.601524 2.836409 0.000000 6 N 5.941223 5.196114 6.232349 3.089947 1.352118 7 N 7.652974 5.366709 5.653513 4.473268 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360995 9 N 9.344257 12.670439 13.201557 9.032721 10.132672 10 C 7.223328 5.871454 6.210236 4.053981 2.082861 11 C 6.630885 4.059551 5.231612 3.786487 1.345149 12 C 4.113016 3.000331 5.821063 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701021 3.808549 5.598561 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266223 17 C 1.719250 6.320114 9.538664 5.000039 5.935840 18 C 2.540900 6.332726 8.802876 4.100831 5.337431 19 C 8.190254 11.558783 12.301858 8.003248 9.138908 20 C 3.985957 7.618191 9.510003 4.777722 6.036213 21 C 4.702077 8.696930 10.858519 6.093769 7.020733 22 C 6.074454 9.922223 11.660859 6.979741 7.924386 23 C 6.760551 10.195352 11.253559 6.785588 7.969829 24 C 6.291625 9.296973 9.958378 5.633315 7.115891 25 C 4.977298 7.979803 9.015318 4.498344 6.099991 26 C 5.268108 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032010 4.678481 29 C 7.827863 3.614576 2.348014 4.942613 5.155189 30 C 6.912359 2.344316 3.604249 4.792626 4.721436 31 C 5.598885 1.358205 4.058528 3.679693 3.692294 32 H 8.002573 6.945599 6.871624 4.782275 3.124723 33 H 6.827754 3.467170 4.998611 4.269092 2.134750 34 H 4.145755 4.777144 5.742488 0.975546 3.193693 35 H 2.841845 2.273528 6.216352 3.353538 4.124200 36 H 2.455348 7.231723 10.616987 6.063104 6.863537 37 H 4.426095 8.698948 11.377731 6.591584 7.270123 38 H 6.772663 10.779995 12.705972 7.999372 8.770004 39 H 7.115430 9.742449 9.805969 5.820258 7.443105 40 H 4.917227 7.367446 8.011219 3.651163 5.606940 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122850 43 H 7.344879 2.553704 4.504946 5.759096 5.450235 44 H 4.190012 2.293868 6.125117 3.357583 2.075242 45 H 3.523555 3.817224 6.768095 2.732917 2.039728 46 H 4.200597 4.644567 5.473276 2.609305 5.166146 47 H 3.440329 4.394062 6.573444 3.932696 5.958969 48 H 4.593704 3.479812 4.883602 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405329 0.000000 9 N 9.127642 11.195700 7.630029 0.000000 10 C 1.317288 1.358439 5.702907 9.877572 0.000000 11 C 2.201565 1.317425 5.651721 11.291436 2.085883 12 C 2.434166 3.601575 3.366749 10.030107 3.471991 13 C 3.305458 4.411157 2.973661 10.014694 4.294756 14 C 4.606737 5.896922 2.478149 10.049322 5.724893 15 C 5.736713 6.928920 3.180152 10.371372 6.778246 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024705 8.043385 2.302629 7.750567 7.337475 18 C 5.222961 7.351334 1.381473 6.858663 6.522152 19 C 8.198848 10.327651 6.489940 1.156987 9.035079 20 C 5.596435 7.832383 2.467079 5.385031 6.807963 21 C 6.496049 8.747384 3.729602 4.825977 7.662606 22 C 7.214280 9.458651 4.874462 3.504821 8.268915 23 C 7.142350 9.340837 5.087480 2.591568 8.101178 24 C 6.330226 8.485348 4.253427 3.507516 7.291696 25 C 5.505237 7.692142 2.874892 4.829069 6.604199 26 C 4.049407 4.385670 4.434309 11.357792 4.680797 27 C 4.428627 4.484349 5.199637 11.543098 4.807041 28 C 5.516954 5.070738 6.545650 12.860906 5.664449 29 C 6.207325 5.543465 7.212755 13.939284 6.343550 30 C 5.943767 5.459938 6.686795 13.796038 6.248123 31 C 4.931893 4.901228 5.360138 12.569320 5.465818 32 H 2.097562 2.150169 6.317984 9.564760 1.080791 33 H 3.230396 2.144058 6.154379 12.243363 3.145152 34 H 3.198011 4.967343 1.952883 8.165280 4.324420 35 H 5.089133 6.144594 3.317533 10.940726 6.149938 36 H 6.896253 8.937447 3.344529 7.700267 8.193644 37 H 6.861386 9.070735 4.065380 5.629680 8.054636 38 H 8.040389 10.265436 5.831513 3.484193 9.062604 39 H 6.593171 8.630289 4.893835 3.489312 7.432044 40 H 5.103796 7.182456 2.528723 5.642978 6.180191 41 H 4.215585 4.531988 4.952705 10.747934 4.598496 42 H 7.154847 6.270297 8.285655 14.942882 7.170460 43 H 6.736187 6.136527 7.440091 14.699241 7.017249 44 H 3.260697 3.963287 4.084139 10.962312 4.120352 45 H 2.510910 4.179301 2.755035 9.206325 3.738937 46 H 5.626184 6.940569 3.005882 9.654572 6.647228 47 H 6.630827 7.919948 3.470571 10.541491 7.735753 48 H 6.094848 6.952463 4.187737 11.337928 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231235 4.806188 4.827126 3.916586 4.667191 18 C 6.671945 4.391127 4.280200 3.673764 4.351440 19 C 10.336910 8.958746 8.936021 8.923497 9.275013 20 C 7.371759 5.364806 5.292376 4.938436 5.488191 21 C 8.350932 6.398449 6.529369 6.144775 6.774789 22 C 9.221264 7.474586 7.595032 7.342051 7.890837 23 C 9.219820 7.666270 7.631697 7.541352 7.940104 24 C 8.340962 6.828366 6.606678 6.600965 6.881497 25 C 7.374132 5.635021 5.354001 5.240920 5.571453 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665335 28 C 4.381831 4.716009 3.805715 4.764998 4.657184 29 C 4.702326 5.073127 4.347236 5.118541 5.097990 30 C 4.384549 4.384827 3.844026 4.417015 4.640884 31 C 3.694736 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865655 3.583175 4.880842 5.917542 34 H 4.342243 2.648814 1.931197 2.502540 3.100600 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155224 5.767158 5.886472 4.952468 5.664045 37 H 8.594236 6.547937 6.815883 6.306819 7.048571 38 H 10.055290 8.333175 8.554522 8.271952 8.869205 39 H 8.588034 7.286001 6.949565 7.077630 7.224017 40 H 6.829258 5.151174 4.640663 4.617636 4.799024 41 H 3.990297 3.823664 2.730554 3.865593 3.818442 42 H 5.532900 6.119875 5.430001 6.168893 6.061748 43 H 5.036892 5.061328 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056035 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158850 3.753461 2.486645 3.719286 1.397793 26 C 3.869797 6.254685 5.767532 10.307000 6.776829 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129544 8.535115 7.920947 11.893992 8.770884 29 C 6.575779 8.987954 8.559431 12.933108 9.559751 30 C 5.868211 8.213343 7.964283 12.739841 9.098862 31 C 4.528700 6.855395 6.612105 11.493215 7.768670 32 H 6.751822 7.928890 7.026122 8.816101 7.098802 33 H 5.744776 7.656030 7.228763 11.259739 8.076930 34 H 2.467274 4.218272 3.204007 7.109717 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743450 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870454 4.631784 2.672999 3.401125 40 H 3.779629 4.020338 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639337 10.053449 9.635281 13.952135 10.629982 43 H 6.507179 8.765585 8.657461 13.625010 9.866911 44 H 3.397380 5.168239 5.019737 9.875369 6.133307 45 H 2.561050 3.946389 3.543882 8.121169 4.481847 46 H 2.769888 4.798002 4.201683 8.595253 5.103353 47 H 2.685931 4.466485 4.389508 9.436534 5.581856 48 H 3.436698 5.699861 5.407987 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040448 9.082094 9.041514 7.941090 6.731915 27 C 8.716772 9.626861 9.388703 8.175442 7.089941 28 C 10.096940 11.008846 10.748985 9.515161 8.452071 29 C 10.847949 11.858885 11.725692 10.547468 9.403871 30 C 10.320645 11.430087 11.458567 10.375100 9.144406 31 C 8.965929 10.097694 10.184761 9.151946 7.891094 32 H 7.860088 8.297137 8.026010 7.273430 6.779105 33 H 9.084960 10.039357 10.093010 9.195322 8.148797 34 H 5.125492 6.013239 5.855766 4.742171 3.559112 35 H 6.797686 8.066534 8.396160 7.543702 6.170769 36 H 2.929159 4.245969 5.260101 5.269075 4.273412 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077268 8.707456 7.441539 6.456939 42 H 11.924984 12.925350 12.764091 11.565608 10.443209 43 H 11.041021 12.202602 12.315042 11.278547 10.015392 44 H 7.088281 8.241836 8.554310 7.783730 6.553577 45 H 5.413164 6.510387 6.809729 6.096576 4.911526 46 H 6.457075 7.444773 7.323646 6.168426 4.938048 47 H 6.777600 7.933574 8.086895 7.122844 5.810638 48 H 7.837587 8.941636 8.944121 7.835847 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481405 7.248881 7.254953 33 H 3.143348 3.631255 4.037483 4.053790 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308625 8.323801 9.604948 10.027235 9.208445 37 H 8.336651 9.153034 10.518445 11.155132 10.503808 38 H 10.057349 10.647584 12.031162 12.851048 12.375849 39 H 8.167612 8.218669 9.506727 10.632008 10.600635 40 H 5.917618 6.159589 7.500043 8.501810 8.334698 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319374 3.650646 4.732865 5.439520 5.223033 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195733 3.931866 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953903 4.925415 0.000000 35 H 2.823179 7.125535 4.807305 3.501508 0.000000 36 H 7.853485 8.734431 8.586582 5.257769 5.208230 37 H 9.127832 8.318699 9.264370 5.652897 6.806462 38 H 11.028351 9.047151 10.877880 7.035110 8.933797 39 H 9.452476 7.325461 9.465635 5.025001 8.083105 40 H 7.139369 6.424908 7.563155 2.775639 5.630860 41 H 3.363095 5.297701 4.176870 3.177366 4.518860 42 H 3.383894 8.033410 4.818170 6.932242 6.048318 43 H 2.131928 8.044217 4.130807 6.555810 4.557422 44 H 2.788377 5.156168 2.700324 3.637926 2.575057 45 H 4.093895 4.587230 3.794582 2.552581 3.023263 46 H 4.244821 7.389572 6.232605 2.674055 3.059627 47 H 4.434444 8.579524 6.846442 3.908771 2.518377 48 H 3.076384 7.890700 5.746283 3.772773 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317583 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280789 4.949933 4.294679 0.000000 40 H 4.741743 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829085 10.120224 7.382072 5.480889 42 H 11.088650 12.237514 13.922611 11.609480 9.521036 43 H 9.711305 11.139999 13.116324 11.557268 9.248405 44 H 6.063997 7.097084 9.046801 8.298569 6.114172 45 H 4.854874 5.511896 7.326688 6.668296 4.602365 46 H 5.806274 6.889206 8.469991 6.394356 4.056847 47 H 5.354087 6.961462 8.863539 7.541170 5.151319 48 H 6.693228 8.111950 9.929907 8.103378 5.716811 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491637 6.394380 6.056851 4.763875 4.403371 47 H 4.895422 6.878317 5.991854 4.922464 4.823800 48 H 3.557342 5.139907 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935873086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000006 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000453 -0.000000483 2 9 0.000000114 0.000000097 -0.000000018 3 9 0.000000612 0.000000837 0.000000345 4 8 0.000000172 0.000000184 0.000000082 5 7 -0.000000274 0.000000190 0.000000360 6 7 -0.000000187 0.000000053 0.000000611 7 7 -0.000000339 0.000000247 0.000000785 8 7 -0.000000036 -0.000000193 -0.000000258 9 7 -0.000000404 -0.000000454 -0.000000080 10 6 -0.000000308 0.000000288 0.000000683 11 6 -0.000000152 0.000000296 0.000000551 12 6 -0.000000162 -0.000000043 0.000000135 13 6 0.000000057 0.000000112 0.000000044 14 6 0.000000181 0.000000012 -0.000000217 15 6 0.000000353 0.000000079 -0.000000370 16 6 -0.000000004 -0.000000215 -0.000000328 17 6 -0.000000173 -0.000000539 -0.000000501 18 6 -0.000000154 -0.000000413 -0.000000234 19 6 -0.000000393 -0.000000437 -0.000000141 20 6 -0.000000199 -0.000000396 -0.000000301 21 6 -0.000000368 -0.000000617 -0.000000318 22 6 -0.000000437 -0.000000605 -0.000000268 23 6 -0.000000295 -0.000000434 -0.000000175 24 6 -0.000000162 -0.000000225 -0.000000141 25 6 -0.000000078 -0.000000218 -0.000000166 26 6 0.000000234 0.000000302 0.000000104 27 6 0.000000380 0.000000479 0.000000199 28 6 0.000000461 0.000000671 0.000000272 29 6 0.000000492 0.000000637 0.000000217 30 6 0.000000358 0.000000447 0.000000147 31 6 0.000000230 0.000000294 0.000000062 32 1 -0.000000393 0.000000250 0.000000852 33 1 -0.000000130 0.000000283 0.000000566 34 1 0.000000076 0.000000071 0.000000013 35 1 0.000000119 -0.000000076 -0.000000256 36 1 -0.000000288 -0.000000693 -0.000000563 37 1 -0.000000463 -0.000000730 -0.000000361 38 1 -0.000000555 -0.000000751 -0.000000287 39 1 -0.000000056 -0.000000102 -0.000000067 40 1 0.000000045 -0.000000086 -0.000000151 41 1 0.000000362 0.000000518 0.000000223 42 1 0.000000577 0.000000770 0.000000292 43 1 0.000000346 0.000000420 0.000000117 44 1 -0.000000167 -0.000000039 0.000000149 45 1 -0.000000228 -0.000000137 0.000000121 46 1 0.000000425 0.000000145 -0.000000338 47 1 0.000000424 -0.000000024 -0.000000562 48 1 0.000000484 0.000000197 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000019 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= -3.41D-11 DEPred=-4.00D-11 R= 8.53D-01 Trust test= 8.53D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00270 0.00337 0.00395 0.00778 Eigenvalues --- 0.00994 0.01031 0.01349 0.01438 0.01652 Eigenvalues --- 0.01824 0.01922 0.02016 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02217 0.02223 0.02227 Eigenvalues --- 0.02236 0.02239 0.02249 0.02264 0.02266 Eigenvalues --- 0.02284 0.02291 0.02308 0.02316 0.02345 Eigenvalues --- 0.02516 0.02557 0.02600 0.03336 0.04256 Eigenvalues --- 0.04719 0.05067 0.05105 0.05434 0.05572 Eigenvalues --- 0.05651 0.05976 0.06615 0.06749 0.06967 Eigenvalues --- 0.07216 0.08296 0.08979 0.09509 0.12606 Eigenvalues --- 0.15364 0.15537 0.15842 0.15945 0.15991 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16032 0.16050 0.16660 0.17274 0.17623 Eigenvalues --- 0.19033 0.19433 0.21134 0.21935 0.22035 Eigenvalues --- 0.22548 0.23074 0.23182 0.23559 0.23807 Eigenvalues --- 0.24034 0.24657 0.24896 0.24989 0.25070 Eigenvalues --- 0.25135 0.25305 0.25840 0.25877 0.26524 Eigenvalues --- 0.27834 0.29285 0.29575 0.30413 0.31201 Eigenvalues --- 0.32911 0.33822 0.34376 0.34595 0.34646 Eigenvalues --- 0.34730 0.34968 0.35085 0.35293 0.35468 Eigenvalues --- 0.35534 0.35566 0.35587 0.35602 0.35649 Eigenvalues --- 0.35844 0.35975 0.36102 0.36421 0.37985 Eigenvalues --- 0.39453 0.39803 0.40648 0.42379 0.42841 Eigenvalues --- 0.43445 0.44500 0.45832 0.46101 0.46651 Eigenvalues --- 0.47249 0.47300 0.47571 0.47889 0.48301 Eigenvalues --- 0.48460 0.49004 0.50432 0.52217 0.52294 Eigenvalues --- 0.53171 0.53980 0.55611 0.59691 0.62315 Eigenvalues --- 0.65980 0.85271 1.29701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.78198753D-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= 2.03548890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00000 -0.00000 1.23099 D6 -0.87996 -0.00000 0.00000 -0.00000 -0.00000 -0.87996 D7 -2.97662 0.00000 0.00000 -0.00000 -0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 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D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 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=-4.159994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928262 6.666798 2 9 0 -2.010744 10.807675 2.820755 3 9 0 2.349024 9.406361 -0.071945 4 8 0 1.087315 8.425777 4.448301 5 7 0 1.127524 11.186782 5.096721 6 7 0 2.119159 10.907686 5.972501 7 7 0 2.735324 12.582009 4.589405 8 7 0 -0.487347 7.382550 6.488940 9 7 0 3.761463 4.252707 11.999753 10 6 0 3.055873 11.767518 5.628254 11 6 0 1.517468 12.184101 4.282641 12 6 0 -0.104807 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346831 8.332253 4.367485 15 6 0 -1.354416 7.107838 3.441630 16 6 0 -1.471170 7.876924 5.798361 17 6 0 -2.190561 7.235646 8.031529 18 6 0 -0.870978 7.018648 7.765212 19 6 0 2.981968 4.723786 11.286246 20 6 0 0.123613 6.437371 8.684355 21 6 0 -0.112471 6.380348 10.061756 22 6 0 0.818389 5.817819 10.916927 23 6 0 2.013411 5.306406 10.402800 24 6 0 2.264306 5.366670 9.029857 25 6 0 1.324672 5.928377 8.182150 26 6 0 0.058724 9.653788 2.719805 27 6 0 1.168864 9.310351 1.952778 28 6 0 1.266864 9.753457 0.645391 29 6 0 0.295530 10.538313 0.050610 30 6 0 -0.817123 10.888802 0.804693 31 6 0 -0.912045 10.444206 2.109788 32 1 0 4.002395 11.814570 6.147863 33 1 0 0.888619 12.583482 3.500064 34 1 0 0.945323 8.005935 5.317359 35 1 0 -2.208101 8.961260 4.132523 36 1 0 -2.740504 7.011552 8.932609 37 1 0 -1.024841 6.794616 10.475517 38 1 0 0.629626 5.779447 11.983393 39 1 0 3.192161 4.971413 8.633055 40 1 0 1.514414 5.970810 7.116916 41 1 0 1.950859 8.701020 2.384544 42 1 0 0.412449 10.864227 -0.975668 43 1 0 -1.611961 11.500796 0.395481 44 1 0 -0.927144 11.085599 4.823355 45 1 0 -0.254340 10.104960 6.136241 46 1 0 -0.464703 6.500674 3.615418 47 1 0 -2.238539 6.494274 3.627269 48 1 0 -1.365810 7.414822 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468524 3.895185 5.601524 2.836409 0.000000 6 N 5.941232 5.196114 6.232346 3.089946 1.352118 7 N 7.652981 5.366706 5.653507 4.473266 2.188389 8 N 2.551934 5.244788 7.428729 2.780664 4.360994 9 N 9.344258 12.670437 13.201553 9.032718 10.132664 10 C 7.223336 5.871453 6.210231 4.053979 2.082861 11 C 6.630891 4.059548 5.231610 3.786486 1.345149 12 C 4.113022 3.000331 5.821064 2.421939 1.446947 13 C 4.043262 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701017 3.808549 5.598560 2.951677 5.053429 16 C 1.736377 4.212669 7.168930 2.944444 4.266225 17 C 1.719250 6.320118 9.538664 5.000040 5.935846 18 C 2.540900 6.332728 8.802876 4.100832 5.337434 19 C 8.190256 11.558781 12.301855 8.003246 9.138901 20 C 3.985957 7.618191 9.510002 4.777722 6.036213 21 C 4.702077 8.696939 10.858527 6.093779 7.020753 22 C 6.074454 9.922230 11.660865 6.979749 7.924401 23 C 6.760553 10.195351 11.253557 6.785587 7.969824 24 C 6.291627 9.296964 9.958367 5.633303 7.115865 25 C 4.977300 7.979793 9.015306 4.498330 6.099964 26 C 5.268110 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648916 3.661568 28 C 7.587670 4.072628 1.343918 4.032009 4.678480 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912362 2.344316 3.604249 4.792625 4.721436 31 C 5.598888 1.358205 4.058528 3.679693 3.692293 32 H 8.002582 6.945597 6.871617 4.782272 3.124724 33 H 6.827760 3.467168 4.998612 4.269092 2.134750 34 H 4.145757 4.777144 5.742487 0.975546 3.193692 35 H 2.841845 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231726 10.616986 6.063106 6.863544 37 H 4.426094 8.698967 11.377747 6.591602 7.270161 38 H 6.772663 10.780007 12.705983 7.999385 8.770030 39 H 7.115433 9.742433 9.805950 5.820238 7.443063 40 H 4.917231 7.367428 8.011199 3.651134 5.606892 41 H 6.571764 4.508057 2.586576 2.254010 3.769987 42 H 8.859713 4.504208 2.586969 5.985058 6.122849 43 H 7.344882 2.553704 4.504946 5.759096 5.450234 44 H 4.190019 2.293869 6.125118 3.357583 2.075242 45 H 3.523562 3.817225 6.768095 2.732917 2.039728 46 H 4.200593 4.644566 5.473273 2.609305 5.166145 47 H 3.440321 4.394063 6.573444 3.932697 5.958969 48 H 4.593699 3.479811 4.883603 3.355285 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405327 0.000000 9 N 9.127633 11.195690 7.630029 0.000000 10 C 1.317288 1.358439 5.702906 9.877562 0.000000 11 C 2.201566 1.317425 5.651719 11.291427 2.085883 12 C 2.434166 3.601575 3.366747 10.030101 3.471992 13 C 3.305458 4.411155 2.973660 10.014691 4.294754 14 C 4.606737 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180154 10.371377 6.778244 16 C 4.701735 6.426040 1.299698 8.886656 5.971581 17 C 6.024713 8.043392 2.302628 7.750568 7.337483 18 C 5.222964 7.351336 1.381473 6.858664 6.522156 19 C 8.198839 10.327642 6.489940 1.156987 9.035070 20 C 5.596435 7.832383 2.467079 5.385032 6.807964 21 C 6.496074 8.747409 3.729605 4.825977 7.662633 22 C 7.214299 9.458670 4.874464 3.504821 8.268936 23 C 7.142344 9.340831 5.087481 2.591568 8.101171 24 C 6.330194 8.485316 4.253425 3.507516 7.291662 25 C 5.505205 7.692111 2.874889 4.829069 6.604166 26 C 4.049405 4.385666 4.434309 11.357789 4.680794 27 C 4.428624 4.484344 5.199636 11.543094 4.807037 28 C 5.516951 5.070732 6.545650 12.860902 5.664444 29 C 6.207323 5.543460 7.212755 13.939281 6.343545 30 C 5.943766 5.459933 6.686795 13.796035 6.248119 31 C 4.931892 4.901224 5.360138 12.569317 5.465815 32 H 2.097562 2.150169 6.317983 9.564749 1.080791 33 H 3.230397 2.144058 6.154377 12.243355 3.145152 34 H 3.198009 4.967340 1.952884 8.165277 4.324417 35 H 5.089133 6.144592 3.317533 10.940725 6.149936 36 H 6.896262 8.937455 3.344529 7.700270 8.193654 37 H 6.861431 9.070781 4.065385 5.629680 8.054684 38 H 8.040421 10.265470 5.831516 3.484193 9.062640 39 H 6.593119 8.630236 4.893831 3.489312 7.431987 40 H 5.103739 7.182401 2.528717 5.642978 6.180132 41 H 4.215583 4.531983 4.952705 10.747931 4.598492 42 H 7.154844 6.270292 8.285655 14.942879 7.170455 43 H 6.736185 6.136522 7.440091 14.699238 7.017246 44 H 3.260698 3.963287 4.084136 10.962305 4.120353 45 H 2.510912 4.179302 2.755032 9.206318 3.738939 46 H 5.626183 6.940566 3.005885 9.654579 6.647226 47 H 6.630826 7.919945 3.470572 10.541495 7.735751 48 H 6.094849 6.952461 4.187739 11.337933 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546285 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481795 17 C 7.231240 4.806193 4.827128 3.916586 4.667188 18 C 6.671947 4.391129 4.280201 3.673764 4.351441 19 C 10.336902 8.958740 8.936019 8.923497 9.275017 20 C 7.371758 5.364805 5.292376 4.938436 5.488193 21 C 8.350953 6.398464 6.529378 6.144778 6.774787 22 C 9.221280 7.474597 7.595039 7.342054 7.890837 23 C 9.219815 7.666266 7.631695 7.541353 7.940108 24 C 8.340934 6.828346 6.606667 6.600963 6.881505 25 C 7.374105 5.635000 5.353988 5.240918 5.571461 26 C 3.312532 2.514834 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665335 28 C 4.381829 4.716009 3.805715 4.764998 4.657184 29 C 4.702323 5.073128 4.347236 5.118541 5.097989 30 C 4.384546 4.384827 3.844026 4.417015 4.640884 31 C 3.694733 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626500 7.627086 33 H 1.080455 2.865655 3.583175 4.880841 5.917541 34 H 4.342241 2.648813 1.931197 2.502541 3.100603 35 H 4.928397 2.743330 2.164446 1.092082 2.154363 36 H 8.155231 5.767163 5.886473 4.952468 5.664042 37 H 8.594276 6.547967 6.815901 6.306827 7.048567 38 H 10.055318 8.333194 8.554534 8.271956 8.869204 39 H 8.587989 7.285970 6.949547 7.077625 7.224027 40 H 6.829210 5.151136 4.640639 4.617630 4.799037 41 H 3.990295 3.823664 2.730554 3.865592 3.818442 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036889 5.061328 4.689296 5.087905 5.351956 44 H 2.734082 1.090068 2.183940 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177779 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306997 6.776828 27 C 4.879857 7.248541 6.572461 10.556399 7.393287 28 C 6.129544 8.535115 7.920948 11.893990 8.770883 29 C 6.575779 8.987955 8.559432 12.933105 9.559751 30 C 5.868212 8.213345 7.964284 12.739839 9.098862 31 C 4.528701 6.855397 6.612107 11.493212 7.768671 32 H 6.751823 7.928899 7.026126 8.816092 7.098803 33 H 5.744777 7.656035 7.228765 11.259732 8.076929 34 H 2.467275 4.218273 3.204009 7.109715 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743445 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870458 4.631784 2.673000 3.401125 40 H 3.779626 4.020344 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304343 9.804177 6.939060 42 H 7.639337 10.053449 9.635281 13.952132 10.629982 43 H 6.507180 8.765587 8.657462 13.625008 9.866911 44 H 3.397381 5.168243 5.019738 9.875363 6.133306 45 H 2.561051 3.946394 3.543883 8.121162 4.481846 46 H 2.769888 4.798000 4.201684 8.595259 5.103356 47 H 2.685930 4.466479 4.389507 9.436538 5.581856 48 H 3.436698 5.699858 5.407988 10.257093 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040457 9.082101 9.041512 7.941079 6.731903 27 C 8.716780 9.626868 9.388701 8.175430 7.089929 28 C 10.096948 11.008853 10.748983 9.515149 8.452060 29 C 10.847958 11.858891 11.725690 10.547457 9.403861 30 C 10.320654 11.430094 11.458566 10.375089 9.144396 31 C 8.965938 10.097701 10.184759 9.151936 7.891083 32 H 7.860117 8.297161 8.026004 7.273393 6.779070 33 H 9.084979 10.039372 10.093005 9.195298 8.148772 34 H 5.125501 6.013246 5.855765 4.742160 3.559098 35 H 6.797689 8.066536 8.396160 7.543698 6.170765 36 H 2.929155 4.245967 5.260104 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281451 9.077274 8.707453 7.441527 6.456926 42 H 11.924992 12.925356 12.764089 11.565597 10.443198 43 H 11.041030 12.202609 12.315041 11.278537 10.015382 44 H 7.088295 8.241845 8.554306 7.783711 6.553558 45 H 5.413181 6.510398 6.809724 6.096555 4.911503 46 H 6.457075 7.444774 7.323652 6.168436 4.938059 47 H 6.777593 7.933569 8.086899 7.122855 5.810650 48 H 7.837587 8.941637 8.944125 7.835854 6.553249 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481398 7.248875 7.254948 33 H 3.143348 3.631256 4.037483 4.053789 3.611997 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308626 8.323802 9.604948 10.027236 9.208446 37 H 8.336668 9.153051 10.518462 11.155149 10.503825 38 H 10.057361 10.647596 12.031173 12.851060 12.375861 39 H 8.167593 8.218650 9.506708 10.631990 10.600618 40 H 5.917596 6.159566 7.500023 8.501791 8.334679 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319372 3.650643 4.732862 5.439517 5.223030 47 H 4.010416 4.727008 5.639302 5.963913 5.412877 48 H 2.673591 3.195735 3.931867 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953900 4.925415 0.000000 35 H 2.823180 7.125534 4.807304 3.501509 0.000000 36 H 7.853487 8.734442 8.586587 5.257771 5.208229 37 H 9.127850 8.318751 9.264407 5.652914 6.806469 38 H 11.028363 9.047192 10.877906 7.035121 8.933800 39 H 9.452459 7.325397 9.465595 5.024982 8.083099 40 H 7.139349 6.424845 7.563112 2.775609 5.630854 41 H 3.363095 5.297695 4.176871 3.177365 4.518861 42 H 3.383894 8.033403 4.818169 6.932241 6.048320 43 H 2.131928 8.044212 4.130805 6.555809 4.557424 44 H 2.788378 5.156169 2.700324 3.637925 2.575056 45 H 4.093896 4.587231 3.794582 2.552579 3.023263 46 H 4.244819 7.389569 6.232603 2.674058 3.059627 47 H 4.434445 8.579522 6.846441 3.908772 2.518378 48 H 3.076384 7.890699 5.746283 3.772776 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317569 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280797 4.949933 4.294679 0.000000 40 H 4.741752 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829100 10.120235 7.382052 5.480865 42 H 11.088650 12.237531 13.922622 11.609462 9.521017 43 H 9.711307 11.140017 13.116336 11.557251 9.248387 44 H 6.064001 7.097113 9.046819 8.298539 6.114139 45 H 4.854880 5.511929 7.326707 6.668264 4.602326 46 H 5.806271 6.889202 8.469990 6.394370 4.056864 47 H 5.354081 6.961449 8.863530 7.541187 5.151341 48 H 6.693224 8.111949 9.929906 8.103387 5.716822 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763874 4.403371 47 H 4.895422 6.878318 5.991855 4.922463 4.823799 48 H 3.557345 5.139907 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937498248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000109 -0.000000460 -0.000000482 2 9 0.000000110 0.000000093 0.000000019 3 9 0.000000577 0.000000861 0.000000377 4 8 0.000000019 0.000000208 0.000000121 5 7 0.000000002 0.000000000 0.000000486 6 7 -0.000000605 0.000000209 0.000000257 7 7 -0.000000146 0.000000518 0.000000741 8 7 -0.000000006 -0.000000213 -0.000000140 9 7 -0.000000456 -0.000000419 -0.000000125 10 6 -0.000000297 0.000000106 0.000000815 11 6 -0.000000346 0.000000091 0.000000696 12 6 -0.000000049 0.000000131 0.000000263 13 6 0.000000221 0.000000141 -0.000000049 14 6 0.000000100 -0.000000094 -0.000000279 15 6 0.000000482 0.000000089 -0.000000391 16 6 0.000000123 -0.000000232 -0.000000199 17 6 -0.000000229 -0.000000578 -0.000000375 18 6 -0.000000110 -0.000000291 -0.000000624 19 6 -0.000000212 -0.000000556 0.000000019 20 6 -0.000000207 -0.000000435 -0.000000194 21 6 -0.000000370 -0.000000537 -0.000000322 22 6 -0.000000429 -0.000000591 -0.000000228 23 6 -0.000000409 -0.000000367 -0.000000236 24 6 -0.000000097 -0.000000271 -0.000000171 25 6 -0.000000178 -0.000000240 -0.000000220 26 6 0.000000208 0.000000308 0.000000085 27 6 0.000000286 0.000000540 0.000000212 28 6 0.000000531 0.000000624 0.000000226 29 6 0.000000474 0.000000647 0.000000281 30 6 0.000000334 0.000000449 0.000000128 31 6 0.000000311 0.000000200 0.000000100 32 1 -0.000000369 0.000000279 0.000000847 33 1 -0.000000145 0.000000279 0.000000516 34 1 0.000000041 0.000000070 0.000000020 35 1 0.000000130 -0.000000083 -0.000000292 36 1 -0.000000293 -0.000000717 -0.000000538 37 1 -0.000000461 -0.000000697 -0.000000402 38 1 -0.000000529 -0.000000743 -0.000000290 39 1 -0.000000073 -0.000000127 -0.000000056 40 1 0.000000004 -0.000000087 -0.000000162 41 1 0.000000361 0.000000515 0.000000201 42 1 0.000000581 0.000000775 0.000000268 43 1 0.000000359 0.000000419 0.000000096 44 1 -0.000000153 -0.000000045 0.000000142 45 1 -0.000000218 -0.000000133 0.000000072 46 1 0.000000379 0.000000154 -0.000000344 47 1 0.000000385 -0.000000026 -0.000000551 48 1 0.000000478 0.000000235 -0.000000321 ------------------------------------------------------------------- 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 0.000000344 RMS 0.000000047 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= -1.55D-11 DEPred=-4.16D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00238 0.00282 0.00336 0.00411 0.00784 Eigenvalues --- 0.00995 0.01035 0.01357 0.01525 0.01657 Eigenvalues --- 0.01825 0.01924 0.02021 0.02123 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02223 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02270 Eigenvalues --- 0.02289 0.02293 0.02308 0.02323 0.02345 Eigenvalues --- 0.02516 0.02569 0.02599 0.03331 0.04319 Eigenvalues --- 0.04731 0.04982 0.05117 0.05453 0.05561 Eigenvalues --- 0.05652 0.05982 0.06556 0.06847 0.06969 Eigenvalues --- 0.07217 0.08284 0.09019 0.09538 0.12664 Eigenvalues --- 0.15388 0.15578 0.15843 0.15956 0.15991 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16032 0.16049 0.16659 0.17302 0.17620 Eigenvalues --- 0.19157 0.19409 0.21139 0.22033 0.22181 Eigenvalues --- 0.22679 0.23094 0.23214 0.23559 0.23808 Eigenvalues --- 0.24074 0.24658 0.24914 0.24988 0.25072 Eigenvalues --- 0.25138 0.25424 0.25835 0.25999 0.26583 Eigenvalues --- 0.27863 0.29260 0.29579 0.30455 0.31204 Eigenvalues --- 0.32916 0.34072 0.34359 0.34602 0.34647 Eigenvalues --- 0.34730 0.34972 0.35087 0.35302 0.35469 Eigenvalues --- 0.35534 0.35569 0.35590 0.35599 0.35650 Eigenvalues --- 0.35839 0.35985 0.36105 0.36422 0.38071 Eigenvalues --- 0.39604 0.39783 0.40598 0.42409 0.42843 Eigenvalues --- 0.43448 0.44534 0.46036 0.46101 0.46651 Eigenvalues --- 0.47261 0.47311 0.47564 0.47919 0.48308 Eigenvalues --- 0.48462 0.49061 0.50444 0.52227 0.52314 Eigenvalues --- 0.53172 0.53970 0.55610 0.59724 0.62298 Eigenvalues --- 0.66206 0.84339 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.02246505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37852305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.313913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928258 6.666795 2 9 0 -2.010747 10.807668 2.820754 3 9 0 2.349029 9.406375 -0.071943 4 8 0 1.087317 8.425780 4.448301 5 7 0 1.127517 11.186783 5.096726 6 7 0 2.119146 10.907691 5.972513 7 7 0 2.735314 12.582017 4.589423 8 7 0 -0.487344 7.382544 6.488935 9 7 0 3.761460 4.252703 11.999752 10 6 0 3.055859 11.767526 5.628274 11 6 0 1.517462 12.184104 4.282650 12 6 0 -0.104813 10.428551 5.106724 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346828 8.332247 4.367480 15 6 0 -1.354406 7.107833 3.441624 16 6 0 -1.471168 7.876918 5.798357 17 6 0 -2.190557 7.235644 8.031526 18 6 0 -0.870975 7.018646 7.765208 19 6 0 2.981966 4.723782 11.286246 20 6 0 0.123616 6.437369 8.684352 21 6 0 -0.112447 6.380395 10.061758 22 6 0 0.818412 5.817865 10.916931 23 6 0 2.013411 5.306403 10.402798 24 6 0 2.264285 5.366620 9.029849 25 6 0 1.324652 5.928328 8.182141 26 6 0 0.058724 9.653790 2.719804 27 6 0 1.168866 9.310357 1.952778 28 6 0 1.266867 9.753466 0.645391 29 6 0 0.295530 10.538319 0.050610 30 6 0 -0.817126 10.888802 0.804692 31 6 0 -0.912047 10.444205 2.109788 32 1 0 4.002377 11.814582 6.147891 33 1 0 0.888618 12.583482 3.500068 34 1 0 0.945324 8.005936 5.317358 35 1 0 -2.208099 8.961251 4.132516 36 1 0 -2.740498 7.011549 8.932607 37 1 0 -1.024798 6.794702 10.475521 38 1 0 0.629666 5.779530 11.983401 39 1 0 3.192122 4.971325 8.633043 40 1 0 1.514377 5.970726 7.116903 41 1 0 1.950864 8.701029 2.384544 42 1 0 0.412449 10.864234 -0.975667 43 1 0 -1.611965 11.500794 0.395480 44 1 0 -0.927150 11.085596 4.823351 45 1 0 -0.254349 10.104957 6.136239 46 1 0 -0.464691 6.500671 3.615416 47 1 0 -2.238528 6.494266 3.627259 48 1 0 -1.365796 7.414818 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900070 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233238 4.794381 0.000000 5 N 5.468516 3.895187 5.601525 2.836407 0.000000 6 N 5.941220 5.196115 6.232355 3.089947 1.352118 7 N 7.652973 5.366713 5.653516 4.473266 2.188389 8 N 2.551934 5.244787 7.428730 2.780663 4.360992 9 N 9.344256 12.670437 13.201558 9.032720 10.132665 10 C 7.223325 5.871457 6.210243 4.053981 2.082861 11 C 6.630886 4.059554 5.231612 3.786484 1.345149 12 C 4.113016 3.000329 5.821064 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701021 3.808549 5.598560 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266222 17 C 1.719250 6.320113 9.538664 5.000038 5.935837 18 C 2.540900 6.332724 8.802875 4.100830 5.337427 19 C 8.190254 11.558781 12.301859 8.003247 9.138902 20 C 3.985956 7.618189 9.510003 4.777721 6.036208 21 C 4.702077 8.696921 10.858514 6.093762 7.020714 22 C 6.074454 9.922215 11.660855 6.979735 7.924368 23 C 6.760551 10.195350 11.253560 6.785587 7.969823 24 C 6.291624 9.296977 9.958385 5.633320 7.115898 25 C 4.977297 7.979807 9.015324 4.498350 6.100000 26 C 5.268108 2.371569 3.619470 2.356631 3.023598 27 C 6.426088 3.620120 2.345527 2.648917 3.661569 28 C 7.587669 4.072628 1.343918 4.032011 4.678482 29 C 7.827863 3.614576 2.348014 4.942614 5.155191 30 C 6.912359 2.344316 3.604249 4.792626 4.721438 31 C 5.598885 1.358205 4.058528 3.679693 3.692295 32 H 8.002569 6.945601 6.871634 4.782275 3.124723 33 H 6.827757 3.467175 4.998607 4.269088 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193691 35 H 2.841845 2.273527 6.216351 3.353538 4.124201 36 H 2.455348 7.231722 10.616987 6.063103 6.863535 37 H 4.426095 8.698934 11.377721 6.591572 7.270094 38 H 6.772664 10.779984 12.705964 7.999363 8.769979 39 H 7.115429 9.742457 9.805981 5.820269 7.443121 40 H 4.917225 7.367456 8.011232 3.651179 5.606963 41 H 6.571764 4.508056 2.586576 2.254012 3.769988 42 H 8.859711 4.504208 2.586969 5.985059 6.122852 43 H 7.344879 2.553704 4.504946 5.759096 5.450237 44 H 4.190015 2.293866 6.125115 3.357583 2.075242 45 H 3.523554 3.817222 6.768096 2.732917 2.039727 46 H 4.200596 4.644567 5.473276 2.609305 5.166145 47 H 3.440329 4.394061 6.573443 3.932696 5.958969 48 H 4.593704 3.479812 4.883600 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405325 0.000000 9 N 9.127633 11.195688 7.630029 0.000000 10 C 1.317288 1.358439 5.702902 9.877559 0.000000 11 C 2.201565 1.317425 5.651718 11.291427 2.085883 12 C 2.434165 3.601575 3.366748 10.030105 3.471991 13 C 3.305459 4.411158 2.973660 10.014693 4.294757 14 C 4.606736 5.896922 2.478149 10.049322 5.724893 15 C 5.736713 6.928920 3.180152 10.371374 6.778246 16 C 4.701730 6.426038 1.299698 8.886655 5.971577 17 C 6.024699 8.043381 2.302629 7.750566 7.337469 18 C 5.222954 7.351328 1.381473 6.858663 6.522145 19 C 8.198838 10.327639 6.489939 1.156987 9.035067 20 C 5.596426 7.832376 2.467079 5.385031 6.807954 21 C 6.496025 8.747361 3.729600 4.825977 7.662580 22 C 7.214257 9.458627 4.874460 3.504821 8.268889 23 C 7.142341 9.340826 5.087480 2.591568 8.101166 24 C 6.330232 8.485353 4.253429 3.507516 7.291701 25 C 5.505246 7.692150 2.874895 4.829069 6.604207 26 C 4.049409 4.385672 4.434309 11.357791 4.680801 27 C 4.428631 4.484352 5.199636 11.543098 4.807046 28 C 5.516959 5.070742 6.545650 12.860906 5.664456 29 C 6.207330 5.543471 7.212755 13.939284 6.343556 30 C 5.943771 5.459944 6.686794 13.796037 6.248129 31 C 4.931896 4.901232 5.360137 12.569318 5.465822 32 H 2.097562 2.150169 6.317979 9.564744 1.080791 33 H 3.230396 2.144058 6.154377 12.243355 3.145152 34 H 3.198010 4.967340 1.952882 8.165279 4.324418 35 H 5.089133 6.144595 3.317533 10.940726 6.149938 36 H 6.896247 8.937443 3.344529 7.700265 8.193638 37 H 6.861351 9.070700 4.065375 5.629681 8.054597 38 H 8.040358 10.265403 5.831511 3.484193 9.062568 39 H 6.593189 8.630305 4.893837 3.489311 7.432062 40 H 5.103822 7.182480 2.528727 5.642978 6.180217 41 H 4.215590 4.531989 4.952705 10.747935 4.598501 42 H 7.154852 6.270303 8.285655 14.942882 7.170467 43 H 6.736190 6.136533 7.440091 14.699240 7.017255 44 H 3.260697 3.963287 4.084140 10.962310 4.120351 45 H 2.510909 4.179300 2.755034 9.206323 3.738936 46 H 5.626184 6.940569 3.005882 9.654575 6.647228 47 H 6.630826 7.919948 3.470573 10.541494 7.735753 48 H 6.094848 6.952463 4.187737 11.337930 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975921 2.527141 1.506716 2.481796 17 C 7.231233 4.806188 4.827126 3.916586 4.667192 18 C 6.671941 4.391126 4.280199 3.673764 4.351441 19 C 10.336901 8.958743 8.936020 8.923497 9.275015 20 C 7.371753 5.364804 5.292375 4.938436 5.488193 21 C 8.350912 6.398436 6.529361 6.144772 6.774791 22 C 9.221245 7.474575 7.595025 7.342049 7.890840 23 C 9.219813 7.666268 7.631696 7.541352 7.940105 24 C 8.340967 6.828373 6.606683 6.600967 6.881497 25 C 7.374140 5.635030 5.354007 5.240923 5.571452 26 C 3.312536 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665335 28 C 4.381832 4.716009 3.805715 4.764998 4.657184 29 C 4.702328 5.073127 4.347236 5.118541 5.097989 30 C 4.384552 4.384826 3.844026 4.417014 4.640884 31 C 3.694739 3.103788 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626500 7.627088 33 H 1.080455 2.865655 3.583174 4.880842 5.917542 34 H 4.342240 2.648814 1.931197 2.502540 3.100600 35 H 4.928401 2.743331 2.164447 1.092082 2.154363 36 H 8.155222 5.767158 5.886471 4.952469 5.664046 37 H 8.594206 6.547916 6.815869 6.306814 7.048574 38 H 10.055263 8.333158 8.554512 8.271949 8.869209 39 H 8.588049 7.286015 6.949575 7.077633 7.224016 40 H 6.829280 5.151194 4.640677 4.617640 4.799021 41 H 3.990296 3.823664 2.730554 3.865593 3.818442 42 H 5.532902 6.119874 5.430001 6.168892 6.061747 43 H 5.036896 5.061327 4.689296 5.087904 5.351956 44 H 2.734082 1.090068 2.183941 2.822212 4.232531 45 H 3.301205 1.089483 2.177269 2.732128 4.177778 46 H 6.056034 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158851 3.753459 2.486645 3.719286 1.397793 26 C 3.869796 6.254684 5.767532 10.306999 6.776828 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129544 8.535115 7.920947 11.893993 8.770884 29 C 6.575778 8.987953 8.559431 12.933108 9.559751 30 C 5.868211 8.213343 7.964282 12.739840 9.098861 31 C 4.528699 6.855394 6.612104 11.493214 7.768669 32 H 6.751819 7.928882 7.026113 8.816086 7.098791 33 H 5.744777 7.656030 7.228761 11.259732 8.076926 34 H 2.467273 4.218271 3.204006 7.109716 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821442 2.743453 2.723895 4.582592 2.157505 38 H 6.860562 5.068653 4.645480 2.670945 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401125 40 H 3.779631 4.020335 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939061 42 H 7.639336 10.053448 9.635280 13.952135 10.629982 43 H 6.507179 8.765584 8.657460 13.625009 9.866909 44 H 3.397382 5.168241 5.019737 9.875367 6.133307 45 H 2.561049 3.946387 3.543880 8.121167 4.481845 46 H 2.769888 4.798002 4.201683 8.595255 5.103354 47 H 2.685932 4.466487 4.389510 9.436538 5.581858 48 H 3.436698 5.699862 5.407988 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040441 9.082088 9.041513 7.941095 6.731921 27 C 8.716766 9.626856 9.388703 8.175448 7.089948 28 C 10.096934 11.008841 10.748985 9.515167 8.452078 29 C 10.847943 11.858879 11.725692 10.547473 9.403877 30 C 10.320638 11.430081 11.458566 10.375104 9.144412 31 C 8.965921 10.097687 10.184760 9.151951 7.891099 32 H 7.860059 8.297107 8.025996 7.273435 6.779113 33 H 9.084944 10.039341 10.093004 9.195327 8.148804 34 H 5.125485 6.013233 5.855765 4.742177 3.559119 35 H 6.797683 8.066531 8.396160 7.543704 6.170771 36 H 2.929162 4.245970 5.260099 5.269071 4.273408 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281438 9.077263 8.707456 7.441546 6.456946 42 H 11.924977 12.925344 12.764091 11.565613 10.443215 43 H 11.041013 12.202595 12.315041 11.278552 10.015397 44 H 7.088270 8.241826 8.554309 7.783738 6.553587 45 H 5.413151 6.510375 6.809727 6.096584 4.911537 46 H 6.457079 7.444776 7.323648 6.168425 4.938047 47 H 6.777607 7.933581 8.086898 7.122843 5.810636 48 H 7.837589 8.941638 8.944122 7.835847 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647910 6.481413 7.248889 7.254960 33 H 3.143347 3.631252 4.037480 4.053789 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308625 8.323801 9.604948 10.027235 9.208445 37 H 8.336638 9.153023 10.518434 11.155119 10.503795 38 H 10.057339 10.647576 12.031153 12.851039 12.375839 39 H 8.167622 8.218680 9.506738 10.632018 10.600645 40 H 5.917631 6.159602 7.500056 8.501822 8.334709 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319374 3.650646 4.732865 5.439520 5.223033 47 H 4.010415 4.727007 5.639301 5.963911 5.412875 48 H 2.673589 3.195732 3.931865 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953901 4.925412 0.000000 35 H 2.823178 7.125535 4.807308 3.501508 0.000000 36 H 7.853485 8.734422 8.586583 5.257768 5.208230 37 H 9.127819 8.318657 9.264344 5.652885 6.806456 38 H 11.028341 9.047110 10.877856 7.035101 8.933793 39 H 9.452485 7.325480 9.465649 5.025011 8.083109 40 H 7.139380 6.424934 7.563175 2.775656 5.630865 41 H 3.363095 5.297707 4.176866 3.177367 4.518860 42 H 3.383894 8.033419 4.818169 6.932242 6.048318 43 H 2.131928 8.044223 4.130810 6.555810 4.557422 44 H 2.788376 5.156167 2.700325 3.637927 2.575059 45 H 4.093894 4.587228 3.794583 2.552582 3.023262 46 H 4.244821 7.389572 6.232603 2.674056 3.059627 47 H 4.434443 8.579524 6.846442 3.908771 2.518377 48 H 3.076383 7.890701 5.746282 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317592 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280783 4.949934 4.294679 0.000000 40 H 4.741736 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829074 10.120216 7.382084 5.480903 42 H 11.088650 12.237502 13.922601 11.609490 9.521048 43 H 9.711305 11.139986 13.116313 11.557277 9.248416 44 H 6.063998 7.097065 9.046786 8.298583 6.114191 45 H 4.854873 5.511873 7.326671 6.668311 4.602387 46 H 5.806274 6.889210 8.469996 6.394354 4.056842 47 H 5.354089 6.961471 8.863548 7.541166 5.151311 48 H 6.693229 8.111952 9.929909 8.103377 5.716809 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491637 6.394380 6.056852 4.763876 4.403371 47 H 4.895421 6.878316 5.991853 4.922465 4.823799 48 H 3.557340 5.139906 4.555422 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936939608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000028 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000108 -0.000000438 -0.000000456 2 9 0.000000097 0.000000105 -0.000000063 3 9 0.000000640 0.000000824 0.000000324 4 8 0.000000251 0.000000177 0.000000044 5 7 -0.000000351 0.000000281 0.000000341 6 7 -0.000000008 -0.000000010 0.000000726 7 7 -0.000000378 0.000000172 0.000000777 8 7 -0.000000071 -0.000000150 -0.000000371 9 7 -0.000000419 -0.000000474 -0.000000084 10 6 -0.000000357 0.000000342 0.000000663 11 6 -0.000000100 0.000000343 0.000000485 12 6 -0.000000185 -0.000000094 0.000000102 13 6 -0.000000036 0.000000061 0.000000119 14 6 0.000000186 0.000000042 -0.000000195 15 6 0.000000277 0.000000079 -0.000000360 16 6 0.000000002 -0.000000206 -0.000000384 17 6 -0.000000232 -0.000000496 -0.000000526 18 6 -0.000000146 -0.000000477 -0.000000091 19 6 -0.000000385 -0.000000391 -0.000000158 20 6 -0.000000203 -0.000000383 -0.000000291 21 6 -0.000000389 -0.000000624 -0.000000303 22 6 -0.000000514 -0.000000576 -0.000000280 23 6 -0.000000230 -0.000000495 -0.000000124 24 6 -0.000000158 -0.000000220 -0.000000157 25 6 -0.000000038 -0.000000198 -0.000000200 26 6 0.000000262 0.000000292 0.000000124 27 6 0.000000440 0.000000446 0.000000178 28 6 0.000000415 0.000000701 0.000000302 29 6 0.000000486 0.000000628 0.000000189 30 6 0.000000372 0.000000444 0.000000156 31 6 0.000000184 0.000000365 0.000000018 32 1 -0.000000410 0.000000244 0.000000840 33 1 -0.000000115 0.000000295 0.000000591 34 1 0.000000089 0.000000085 -0.000000005 35 1 0.000000119 -0.000000086 -0.000000225 36 1 -0.000000281 -0.000000685 -0.000000592 37 1 -0.000000446 -0.000000778 -0.000000350 38 1 -0.000000576 -0.000000774 -0.000000268 39 1 -0.000000016 -0.000000090 -0.000000081 40 1 0.000000074 -0.000000076 -0.000000145 41 1 0.000000370 0.000000511 0.000000244 42 1 0.000000576 0.000000767 0.000000310 43 1 0.000000343 0.000000421 0.000000130 44 1 -0.000000167 -0.000000051 0.000000161 45 1 -0.000000258 -0.000000137 0.000000159 46 1 0.000000460 0.000000129 -0.000000335 47 1 0.000000450 -0.000000019 -0.000000571 48 1 0.000000486 0.000000172 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 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 0.000000303 RMS 0.000000056 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= -8.19D-12 DEPred=-1.31D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00266 0.00330 0.00378 0.00787 Eigenvalues --- 0.00985 0.01035 0.01348 0.01571 0.01662 Eigenvalues --- 0.01825 0.01925 0.02022 0.02123 0.02132 Eigenvalues --- 0.02177 0.02191 0.02217 0.02223 0.02228 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02295 0.02309 0.02332 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03330 0.04357 Eigenvalues --- 0.04738 0.05049 0.05125 0.05472 0.05577 Eigenvalues --- 0.05659 0.05981 0.06580 0.06904 0.06971 Eigenvalues --- 0.07235 0.08290 0.09059 0.09557 0.12701 Eigenvalues --- 0.15465 0.15617 0.15862 0.15990 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16033 0.16049 0.16678 0.17483 0.17628 Eigenvalues --- 0.19233 0.19450 0.21125 0.22036 0.22272 Eigenvalues --- 0.22891 0.23095 0.23320 0.23567 0.23812 Eigenvalues --- 0.24119 0.24657 0.24929 0.24990 0.25072 Eigenvalues --- 0.25139 0.25499 0.25840 0.26162 0.26692 Eigenvalues --- 0.28015 0.29331 0.29571 0.30495 0.31211 Eigenvalues --- 0.32925 0.34216 0.34378 0.34614 0.34706 Eigenvalues --- 0.34730 0.34972 0.35094 0.35317 0.35473 Eigenvalues --- 0.35534 0.35571 0.35593 0.35623 0.35653 Eigenvalues --- 0.35861 0.36002 0.36107 0.36442 0.38124 Eigenvalues --- 0.39715 0.39945 0.40633 0.42472 0.42847 Eigenvalues --- 0.43446 0.44535 0.46098 0.46237 0.46649 Eigenvalues --- 0.47269 0.47306 0.47595 0.47957 0.48359 Eigenvalues --- 0.48511 0.49190 0.50510 0.52218 0.52340 Eigenvalues --- 0.53171 0.54003 0.55621 0.59797 0.62354 Eigenvalues --- 0.66454 0.83946 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.93279967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38824 0.61176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 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-0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.244848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928259 6.666796 2 9 0 -2.010745 10.807673 2.820755 3 9 0 2.349025 9.406366 -0.071944 4 8 0 1.087315 8.425778 4.448301 5 7 0 1.127522 11.186782 5.096723 6 7 0 2.119153 10.907687 5.972507 7 7 0 2.735322 12.582010 4.589413 8 7 0 -0.487346 7.382548 6.488938 9 7 0 3.761463 4.252708 11.999753 10 6 0 3.055868 11.767519 5.628264 11 6 0 1.517467 12.184101 4.282645 12 6 0 -0.104810 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346830 8.332251 4.367483 15 6 0 -1.354413 7.107837 3.441627 16 6 0 -1.471169 7.876922 5.798359 17 6 0 -2.190560 7.235644 8.031527 18 6 0 -0.870977 7.018647 7.765211 19 6 0 2.981968 4.723786 11.286246 20 6 0 0.123614 6.437370 8.684353 21 6 0 -0.112462 6.380366 10.061756 22 6 0 0.818398 5.817837 10.916928 23 6 0 2.013412 5.306406 10.402799 24 6 0 2.264299 5.366652 9.029854 25 6 0 1.324665 5.928359 8.182146 26 6 0 0.058724 9.653789 2.719805 27 6 0 1.168864 9.310353 1.952778 28 6 0 1.266865 9.753460 0.645391 29 6 0 0.295530 10.538315 0.050610 30 6 0 -0.817124 10.888802 0.804692 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002388 11.814572 6.147877 33 1 0 0.888621 12.583481 3.500065 34 1 0 0.945323 8.005936 5.317358 35 1 0 -2.208101 8.961257 4.132520 36 1 0 -2.740502 7.011548 8.932608 37 1 0 -1.024825 6.794648 10.475518 38 1 0 0.629641 5.779479 11.983396 39 1 0 3.192147 4.971382 8.633050 40 1 0 1.514401 5.970779 7.116911 41 1 0 1.950860 8.701023 2.384544 42 1 0 0.412448 10.864229 -0.975668 43 1 0 -1.611962 11.500795 0.395480 44 1 0 -0.927146 11.085599 4.823353 45 1 0 -0.254344 10.104959 6.136240 46 1 0 -0.464699 6.500673 3.615417 47 1 0 -2.238536 6.494272 3.627265 48 1 0 -1.365806 7.414821 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468522 3.895187 5.601524 2.836408 0.000000 6 N 5.941227 5.196115 6.232351 3.089946 1.352118 7 N 7.652979 5.366710 5.653511 4.473265 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360992 9 N 9.344258 12.670437 13.201555 9.032719 10.132662 10 C 7.223332 5.871455 6.210237 4.053979 2.082861 11 C 6.630891 4.059552 5.231610 3.786484 1.345149 12 C 4.113021 3.000330 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701018 3.808548 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320117 9.538664 5.000039 5.935843 18 C 2.540900 6.332727 8.802875 4.100831 5.337431 19 C 8.190255 11.558781 12.301856 8.003246 9.138899 20 C 3.985957 7.618191 9.510002 4.777722 6.036210 21 C 4.702077 8.696932 10.858521 6.093772 7.020737 22 C 6.074454 9.922225 11.660861 6.979743 7.924387 23 C 6.760552 10.195351 11.253557 6.785586 7.969822 24 C 6.291626 9.296969 9.958373 5.633309 7.115876 25 C 4.977299 7.979799 9.015313 4.498337 6.099976 26 C 5.268109 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648916 3.661569 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827865 3.614576 2.348014 4.942613 5.155190 30 C 6.912362 2.344316 3.604249 4.792626 4.721437 31 C 5.598888 1.358205 4.058528 3.679693 3.692295 32 H 8.002577 6.945600 6.871625 4.782273 3.124723 33 H 6.827761 3.467172 4.998609 4.269089 2.134750 34 H 4.145756 4.777144 5.742488 0.975546 3.193690 35 H 2.841845 2.273528 6.216353 3.353538 4.124200 36 H 2.455347 7.231726 10.616986 6.063105 6.863541 37 H 4.426094 8.698954 11.377737 6.591590 7.270135 38 H 6.772663 10.779999 12.705976 7.999376 8.770009 39 H 7.115431 9.742442 9.805961 5.820249 7.443083 40 H 4.917228 7.367439 8.011211 3.651151 5.606917 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344882 2.553704 4.504946 5.759096 5.450236 44 H 4.190020 2.293868 6.125116 3.357583 2.075242 45 H 3.523560 3.817224 6.768095 2.732917 2.039728 46 H 4.200594 4.644566 5.473274 2.609305 5.166145 47 H 3.440323 4.394062 6.573444 3.932697 5.958969 48 H 4.593701 3.479811 4.883602 3.355284 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405325 0.000000 9 N 9.127630 11.195686 7.630030 0.000000 10 C 1.317288 1.358439 5.702902 9.877556 0.000000 11 C 2.201565 1.317425 5.651717 11.291424 2.085883 12 C 2.434165 3.601575 3.366747 10.030102 3.471991 13 C 3.305458 4.411156 2.973660 10.014692 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180154 10.371377 6.778244 16 C 4.701732 6.426039 1.299698 8.886656 5.971579 17 C 6.024707 8.043388 2.302629 7.750567 7.337477 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198836 10.327637 6.489940 1.156987 9.035065 20 C 5.596429 7.832378 2.467079 5.385032 6.807957 21 C 6.496053 8.747388 3.729603 4.825977 7.662610 22 C 7.214280 9.458651 4.874462 3.504821 8.268915 23 C 7.142340 9.340826 5.087481 2.591568 8.101165 24 C 6.330206 8.485326 4.253426 3.507516 7.291673 25 C 5.505218 7.692123 2.874891 4.829069 6.604178 26 C 4.049408 4.385669 4.434309 11.357790 4.680798 27 C 4.428628 4.484347 5.199636 11.543095 4.807041 28 C 5.516956 5.070737 6.545649 12.860903 5.664450 29 C 6.207327 5.543465 7.212755 13.939282 6.343551 30 C 5.943769 5.459939 6.686795 13.796035 6.248124 31 C 4.931894 4.901228 5.360138 12.569317 5.465819 32 H 2.097562 2.150169 6.317979 9.564742 1.080792 33 H 3.230396 2.144058 6.154376 12.243353 3.145152 34 H 3.198009 4.967339 1.952883 8.165278 4.324416 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896256 8.937451 3.344529 7.700268 8.193647 37 H 6.861399 9.070749 4.065382 5.629680 8.054649 38 H 8.040395 10.265442 5.831514 3.484193 9.062610 39 H 6.593143 8.630258 4.893834 3.489312 7.432012 40 H 5.103768 7.182428 2.528721 5.642978 6.180161 41 H 4.215586 4.531985 4.952704 10.747932 4.598496 42 H 7.154849 6.270298 8.285655 14.942880 7.170461 43 H 6.736188 6.136528 7.440091 14.699239 7.017251 44 H 3.260697 3.963287 4.084138 10.962307 4.120352 45 H 2.510910 4.179301 2.755033 9.206320 3.738937 46 H 5.626184 6.940566 3.005885 9.654579 6.647226 47 H 6.630826 7.919946 3.470573 10.541496 7.735752 48 H 6.094849 6.952462 4.187739 11.337933 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527142 1.506716 2.481796 17 C 7.231238 4.806192 4.827127 3.916586 4.667189 18 C 6.671944 4.391128 4.280201 3.673764 4.351441 19 C 10.336899 8.958741 8.936019 8.923497 9.275017 20 C 7.371755 5.364805 5.292375 4.938436 5.488193 21 C 8.350936 6.398453 6.529372 6.144776 6.774789 22 C 9.221265 7.474588 7.595034 7.342052 7.890839 23 C 9.219812 7.666266 7.631695 7.541353 7.940108 24 C 8.340944 6.828356 6.606673 6.600965 6.881503 25 C 7.374116 5.635011 5.353995 5.240920 5.571458 26 C 3.312534 2.514833 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702325 5.073127 4.347236 5.118541 5.097989 30 C 4.384549 4.384827 3.844026 4.417015 4.640884 31 C 3.694736 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583174 4.880841 5.917541 34 H 4.342239 2.648813 1.931197 2.502541 3.100602 35 H 4.928399 2.743330 2.164447 1.092082 2.154363 36 H 8.155229 5.767163 5.886473 4.952468 5.664043 37 H 8.594249 6.547948 6.815889 6.306822 7.048570 38 H 10.055296 8.333181 8.554525 8.271953 8.869206 39 H 8.588009 7.285987 6.949557 7.077628 7.224024 40 H 6.829234 5.151158 4.640653 4.617634 4.799031 41 H 3.990294 3.823664 2.730554 3.865593 3.818442 42 H 5.532900 6.119875 5.430001 6.168893 6.061747 43 H 5.036893 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434583 2.793469 24 C 5.540554 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306998 6.776828 27 C 4.879857 7.248541 6.572461 10.556400 7.393287 28 C 6.129544 8.535115 7.920947 11.893990 8.770883 29 C 6.575779 8.987954 8.559431 12.933106 9.559751 30 C 5.868212 8.213345 7.964283 12.739839 9.098862 31 C 4.528700 6.855397 6.612106 11.493213 7.768670 32 H 6.751820 7.928892 7.026119 8.816084 7.098795 33 H 5.744777 7.656034 7.228763 11.259730 8.076927 34 H 2.467274 4.218272 3.204007 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821447 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.673000 3.401125 40 H 3.779628 4.020340 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804178 6.939060 42 H 7.639337 10.053449 9.635281 13.952133 10.629982 43 H 6.507180 8.765587 8.657461 13.625008 9.866910 44 H 3.397382 5.168244 5.019739 9.875365 6.133307 45 H 2.561050 3.946393 3.543882 8.121164 4.481846 46 H 2.769888 4.798000 4.201684 8.595259 5.103356 47 H 2.685931 4.466482 4.389508 9.436539 5.581857 48 H 3.436698 5.699859 5.407988 10.257093 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040451 9.082096 9.041512 7.941084 6.731910 27 C 8.716774 9.626863 9.388701 8.175436 7.089936 28 C 10.096943 11.008848 10.748983 9.515155 8.452066 29 C 10.847952 11.858886 11.725690 10.547463 9.403866 30 C 10.320648 11.430089 11.458566 10.375095 9.144402 31 C 8.965932 10.097695 10.184759 9.151942 7.891089 32 H 7.860092 8.297136 8.025996 7.273405 6.779082 33 H 9.084965 10.039359 10.093003 9.195307 8.148783 34 H 5.125495 6.013241 5.855765 4.742166 3.559106 35 H 6.797686 8.066534 8.396160 7.543701 6.170767 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281446 9.077270 8.707454 7.441534 6.456933 42 H 11.924986 12.925352 12.764090 11.565603 10.443204 43 H 11.041023 12.202604 12.315041 11.278543 10.015388 44 H 7.088286 8.241838 8.554307 7.783722 6.553569 45 H 5.413169 6.510390 6.809725 6.096566 4.911516 46 H 6.457077 7.444775 7.323651 6.168433 4.938055 47 H 6.777599 7.933574 8.086899 7.122852 5.810645 48 H 7.837588 8.941638 8.944125 7.835852 6.553247 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481406 7.248882 7.254954 33 H 3.143347 3.631253 4.037481 4.053789 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336657 9.153040 10.518451 11.155137 10.503814 38 H 10.057353 10.647588 12.031165 12.851052 12.375852 39 H 8.167604 8.218661 9.506718 10.632000 10.600628 40 H 5.917609 6.159580 7.500035 8.501802 8.334690 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650644 4.732863 5.439517 5.223031 47 H 4.010416 4.727008 5.639301 5.963912 5.412876 48 H 2.673590 3.195734 3.931866 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953899 4.925412 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853487 8.734434 8.586588 5.257770 5.208229 37 H 9.127838 8.318712 9.264383 5.652903 6.806464 38 H 11.028355 9.047157 10.877886 7.035113 8.933797 39 H 9.452469 7.325424 9.465613 5.024993 8.083103 40 H 7.139361 6.424875 7.563134 2.775626 5.630858 41 H 3.363095 5.297700 4.176867 3.177366 4.518861 42 H 3.383894 8.033411 4.818169 6.932242 6.048319 43 H 2.131928 8.044218 4.130808 6.555810 4.557423 44 H 2.788377 5.156168 2.700324 3.637926 2.575058 45 H 4.093895 4.587230 3.794583 2.552581 3.023262 46 H 4.244819 7.389570 6.232602 2.674058 3.059627 47 H 4.434444 8.579523 6.846442 3.908772 2.518378 48 H 3.076383 7.890700 5.746282 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829090 10.120227 7.382063 5.480879 42 H 11.088651 12.237520 13.922614 11.609472 9.521028 43 H 9.711307 11.140005 13.116327 11.557261 9.248398 44 H 6.064002 7.097096 9.046807 8.298556 6.114159 45 H 4.854878 5.511908 7.326694 6.668282 4.602349 46 H 5.806272 6.889206 8.469993 6.394365 4.056857 47 H 5.354083 6.961457 8.863537 7.541180 5.151330 48 H 6.693225 8.111950 9.929908 8.103385 5.716818 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394378 6.056849 4.763875 4.403371 47 H 4.895421 6.878317 5.991854 4.922464 4.823799 48 H 3.557343 5.139907 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937377534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000016 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2810 2691. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000073 -0.000000448 -0.000000499 2 9 0.000000120 0.000000088 -0.000000018 3 9 0.000000597 0.000000851 0.000000359 4 8 0.000000110 0.000000199 0.000000091 5 7 -0.000000146 0.000000072 0.000000433 6 7 -0.000000338 0.000000131 0.000000456 7 7 -0.000000250 0.000000360 0.000000777 8 7 -0.000000009 -0.000000226 -0.000000200 9 7 -0.000000310 -0.000000514 0.000000010 10 6 -0.000000323 0.000000212 0.000000756 11 6 -0.000000236 0.000000235 0.000000587 12 6 -0.000000122 0.000000027 0.000000182 13 6 0.000000125 0.000000119 0.000000007 14 6 0.000000139 -0.000000041 -0.000000232 15 6 0.000000398 0.000000080 -0.000000382 16 6 -0.000000025 -0.000000180 -0.000000336 17 6 -0.000000183 -0.000000545 -0.000000457 18 6 -0.000000149 -0.000000376 -0.000000327 19 6 -0.000000709 -0.000000245 -0.000000431 20 6 -0.000000199 -0.000000401 -0.000000294 21 6 -0.000000339 -0.000000567 -0.000000263 22 6 -0.000000190 -0.000000667 -0.000000301 23 6 -0.000000236 -0.000000472 -0.000000117 24 6 -0.000000193 -0.000000295 0.000000068 25 6 -0.000000057 -0.000000296 -0.000000152 26 6 0.000000234 0.000000299 0.000000090 27 6 0.000000341 0.000000506 0.000000208 28 6 0.000000510 0.000000641 0.000000262 29 6 0.000000480 0.000000645 0.000000231 30 6 0.000000340 0.000000451 0.000000137 31 6 0.000000237 0.000000266 0.000000101 32 1 -0.000000393 0.000000268 0.000000845 33 1 -0.000000135 0.000000282 0.000000542 34 1 0.000000066 0.000000072 0.000000014 35 1 0.000000129 -0.000000083 -0.000000266 36 1 -0.000000288 -0.000000701 -0.000000554 37 1 -0.000000461 -0.000000670 -0.000000374 38 1 -0.000000545 -0.000000695 -0.000000331 39 1 -0.000000133 -0.000000126 -0.000000074 40 1 0.000000003 -0.000000118 -0.000000174 41 1 0.000000363 0.000000519 0.000000215 42 1 0.000000581 0.000000774 0.000000280 43 1 0.000000349 0.000000419 0.000000108 44 1 -0.000000161 -0.000000046 0.000000147 45 1 -0.000000229 -0.000000132 0.000000111 46 1 0.000000411 0.000000144 -0.000000340 47 1 0.000000414 -0.000000020 -0.000000559 48 1 0.000000483 0.000000210 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000352 RMS 0.000000066 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=-2.24D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00246 0.00293 0.00339 0.00471 0.00786 Eigenvalues --- 0.01003 0.01036 0.01365 0.01569 0.01662 Eigenvalues --- 0.01825 0.01925 0.02023 0.02122 0.02128 Eigenvalues --- 0.02177 0.02191 0.02219 0.02222 0.02227 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02272 Eigenvalues --- 0.02292 0.02294 0.02309 0.02325 0.02346 Eigenvalues --- 0.02515 0.02582 0.02598 0.03324 0.04353 Eigenvalues --- 0.04697 0.05053 0.05112 0.05459 0.05558 Eigenvalues --- 0.05652 0.05985 0.06552 0.06741 0.06967 Eigenvalues --- 0.07168 0.08280 0.09058 0.09558 0.12702 Eigenvalues --- 0.15295 0.15588 0.15843 0.15971 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16007 Eigenvalues --- 0.16033 0.16048 0.16552 0.17212 0.17621 Eigenvalues --- 0.19178 0.19316 0.21147 0.22030 0.22261 Eigenvalues --- 0.22798 0.23146 0.23200 0.23551 0.23705 Eigenvalues --- 0.24118 0.24658 0.24915 0.24986 0.25070 Eigenvalues --- 0.25139 0.25419 0.25829 0.26059 0.26664 Eigenvalues --- 0.27731 0.29123 0.29572 0.30467 0.31217 Eigenvalues --- 0.32902 0.34119 0.34364 0.34562 0.34633 Eigenvalues --- 0.34729 0.34970 0.35087 0.35242 0.35471 Eigenvalues --- 0.35533 0.35571 0.35592 0.35608 0.35651 Eigenvalues --- 0.35830 0.35989 0.36104 0.36422 0.38070 Eigenvalues --- 0.39407 0.39724 0.40640 0.42474 0.42846 Eigenvalues --- 0.43446 0.44514 0.45859 0.46100 0.46648 Eigenvalues --- 0.47256 0.47301 0.47586 0.47873 0.48125 Eigenvalues --- 0.48450 0.48886 0.50474 0.52094 0.52304 Eigenvalues --- 0.53165 0.53959 0.55599 0.59794 0.62321 Eigenvalues --- 0.65933 0.83199 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.03717131D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46234566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61060 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00001 0.00001 3.11400 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87996 0.00000 0.00000 0.00001 0.00001 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00001 0.00001 -2.97661 D8 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00001 0.00001 3.11377 D10 -0.00324 -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 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.841657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928266 6.666795 2 9 0 -2.010750 10.807659 2.820752 3 9 0 2.349037 9.406389 -0.071940 4 8 0 1.087321 8.425784 4.448304 5 7 0 1.127508 11.186789 5.096726 6 7 0 2.119136 10.907704 5.972515 7 7 0 2.735295 12.582036 4.589429 8 7 0 -0.487341 7.382538 6.488932 9 7 0 3.761452 4.252684 11.999750 10 6 0 3.055844 11.767546 5.628280 11 6 0 1.517447 12.184115 4.282653 12 6 0 -0.104819 10.428550 5.106724 13 6 0 -0.056361 9.192571 4.169298 14 6 0 -1.346823 8.332241 4.367477 15 6 0 -1.354391 7.107826 3.441623 16 6 0 -1.471164 7.876915 5.798354 17 6 0 -2.190551 7.235653 8.031528 18 6 0 -0.870971 7.018647 7.765207 19 6 0 2.981960 4.723766 11.286243 20 6 0 0.123618 6.437367 8.684351 21 6 0 -0.112426 6.380434 10.061762 22 6 0 0.818431 5.817900 10.916934 23 6 0 2.013407 5.306392 10.402796 24 6 0 2.264262 5.366567 9.029842 25 6 0 1.324632 5.928280 8.182134 26 6 0 0.058727 9.653790 2.719805 27 6 0 1.168872 9.310364 1.952780 28 6 0 1.266872 9.753473 0.645393 29 6 0 0.295533 10.538322 0.050612 30 6 0 -0.817126 10.888800 0.804692 31 6 0 -0.912047 10.444201 2.109787 32 1 0 4.002360 11.814609 6.147899 33 1 0 0.888601 12.583488 3.500069 34 1 0 0.945328 8.005937 5.317358 35 1 0 -2.208096 8.961240 4.132509 36 1 0 -2.740491 7.011563 8.932612 37 1 0 -1.024759 6.794779 10.475527 38 1 0 0.629701 5.779597 11.983408 39 1 0 3.192082 4.971237 8.633032 40 1 0 1.514342 5.970647 7.116892 41 1 0 1.950871 8.701038 2.384546 42 1 0 0.412451 10.864239 -0.975665 43 1 0 -1.611967 11.500788 0.395479 44 1 0 -0.927159 11.085591 4.823350 45 1 0 -0.254352 10.104956 6.136239 46 1 0 -0.464676 6.500666 3.615419 47 1 0 -2.238513 6.494256 3.627254 48 1 0 -1.365778 7.414810 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900060 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654314 4.233237 4.794383 0.000000 5 N 5.468503 3.895184 5.601523 2.836408 0.000000 6 N 5.941208 5.196112 6.232354 3.089949 1.352118 7 N 7.652959 5.366710 5.653520 4.473272 2.188389 8 N 2.551934 5.244786 7.428731 2.780664 4.360998 9 N 9.344254 12.670438 13.201563 9.032723 10.132680 10 C 7.223313 5.871454 6.210246 4.053986 2.082861 11 C 6.630872 4.059551 5.231613 3.786488 1.345149 12 C 4.113003 3.000328 5.821063 2.421938 1.446947 13 C 4.043255 2.871711 4.880549 1.404925 2.497714 14 C 2.845593 2.993469 5.875508 2.437281 3.847410 15 C 3.701030 3.808550 5.598561 2.951675 5.053427 16 C 1.736376 4.212663 7.168931 2.944442 4.266221 17 C 1.719250 6.320106 9.538665 5.000036 5.935828 18 C 2.540899 6.332720 8.802876 4.100829 5.337426 19 C 8.190252 11.558782 12.301864 8.003250 9.138915 20 C 3.985956 7.618187 9.510005 4.777722 6.036212 21 C 4.702078 8.696906 10.858504 6.093748 7.020688 22 C 6.074454 9.922204 11.660847 6.979724 7.924350 23 C 6.760549 10.195350 11.253564 6.785589 7.969834 24 C 6.291621 9.296989 9.958402 5.633338 7.115939 25 C 4.977294 7.979820 9.015341 4.498370 6.100042 26 C 5.268104 2.371569 3.619470 2.356632 3.023596 27 C 6.426086 3.620120 2.345527 2.648919 3.661568 28 C 7.587668 4.072628 1.343917 4.032012 4.678481 29 C 7.827860 3.614577 2.348014 4.942615 5.155188 30 C 6.912354 2.344317 3.604249 4.792626 4.721436 31 C 5.598878 1.358205 4.058528 3.679693 3.692293 32 H 8.002558 6.945599 6.871637 4.782280 3.124723 33 H 6.827742 3.467171 4.998608 4.269091 2.134750 34 H 4.145751 4.777142 5.742491 0.975546 3.193695 35 H 2.841845 2.273524 6.216349 3.353538 4.124201 36 H 2.455349 7.231715 10.616988 6.063101 6.863523 37 H 4.426096 8.698906 11.377700 6.591546 7.270041 38 H 6.772665 10.779965 12.705949 7.999345 8.769944 39 H 7.115426 9.742478 9.806010 5.820298 7.443185 40 H 4.917220 7.367481 8.011262 3.651220 5.607035 41 H 6.571764 4.508056 2.586576 2.254014 3.769987 42 H 8.859708 4.504208 2.586969 5.985060 6.122849 43 H 7.344873 2.553705 4.504946 5.759097 5.450234 44 H 4.189999 2.293865 6.125115 3.357583 2.075242 45 H 3.523540 3.817221 6.768095 2.732916 2.039727 46 H 4.200604 4.644570 5.473282 2.609305 5.166146 47 H 3.440344 4.394060 6.573444 3.932696 5.958968 48 H 4.593712 3.479815 4.883599 3.355278 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414432 6.405332 0.000000 9 N 9.127652 11.195711 7.630028 0.000000 10 C 1.317288 1.358439 5.702910 9.877584 0.000000 11 C 2.201565 1.317425 5.651724 11.291445 2.085883 12 C 2.434165 3.601575 3.366751 10.030113 3.471991 13 C 3.305460 4.411160 2.973662 10.014696 4.294759 14 C 4.606737 5.896924 2.478148 10.049320 5.724895 15 C 5.736714 6.928923 3.180147 10.371366 6.778248 16 C 4.701731 6.426038 1.299698 8.886654 5.971578 17 C 6.024690 8.043371 2.302629 7.750563 7.337460 18 C 5.222954 7.351328 1.381473 6.858662 6.522146 19 C 8.198857 10.327660 6.489938 1.156987 9.035090 20 C 5.596433 7.832382 2.467079 5.385030 6.807961 21 C 6.495997 8.747332 3.729596 4.825977 7.662550 22 C 7.214237 9.458606 4.874457 3.504820 8.268868 23 C 7.142357 9.340843 5.087479 2.591568 8.101185 24 C 6.330284 8.485407 4.253431 3.507515 7.291760 25 C 5.505298 7.692202 2.874899 4.829069 6.604263 26 C 4.049409 4.385674 4.434310 11.357795 4.680802 27 C 4.428631 4.484356 5.199638 11.543102 4.807049 28 C 5.516959 5.070745 6.545651 12.860910 5.664457 29 C 6.207328 5.543471 7.212756 13.939288 6.343556 30 C 5.943769 5.459943 6.686794 13.796040 6.248127 31 C 4.931894 4.901232 5.360137 12.569321 5.465821 32 H 2.097562 2.150169 6.317988 9.564773 1.080791 33 H 3.230396 2.144058 6.154381 12.243371 3.145153 34 H 3.198017 4.967349 1.952883 8.165281 4.324426 35 H 5.089134 6.144596 3.317534 10.940726 6.149939 36 H 6.896235 8.937429 3.344529 7.700261 8.193625 37 H 6.861293 9.070640 4.065368 5.629682 8.054536 38 H 8.040319 10.265361 5.831506 3.484193 9.062525 39 H 6.593269 8.630391 4.893842 3.489310 7.432154 40 H 5.103910 7.182566 2.528735 5.642978 6.180310 41 H 4.215592 4.531995 4.952707 10.747939 4.598506 42 H 7.154850 6.270303 8.285655 14.942886 7.170466 43 H 6.736187 6.136531 7.440091 14.699243 7.017253 44 H 3.260696 3.963286 4.084142 10.962317 4.120350 45 H 2.510908 4.179299 2.755039 9.206331 3.738934 46 H 5.626186 6.940574 3.005875 9.654563 6.647233 47 H 6.630828 7.919950 3.470569 10.541485 7.735755 48 H 6.094847 6.952464 4.187732 11.337920 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506715 2.481797 17 C 7.231223 4.806178 4.827122 3.916587 4.667197 18 C 6.671940 4.391123 4.280198 3.673763 4.351440 19 C 10.336918 8.958751 8.936023 8.923495 9.275007 20 C 7.371758 5.364805 5.292375 4.938435 5.488189 21 C 8.350886 6.398414 6.529348 6.144767 6.774793 22 C 9.221226 7.474559 7.595015 7.342045 7.890839 23 C 9.219826 7.666274 7.631698 7.541351 7.940098 24 C 8.341012 6.828401 6.606700 6.600970 6.881484 25 C 7.374184 5.635060 5.354025 5.240926 5.571440 26 C 3.312537 2.514833 1.525451 2.537102 2.999976 27 C 3.715947 3.580502 2.535355 3.621630 3.665335 28 C 4.381833 4.716009 3.805715 4.764998 4.657185 29 C 4.702327 5.073126 4.347236 5.118540 5.097991 30 C 4.384550 4.384825 3.844025 4.417014 4.640886 31 C 3.694738 3.103787 2.557414 3.121950 3.619510 32 H 3.128973 4.458040 5.221414 6.626503 7.627091 33 H 1.080455 2.865655 3.583175 4.880842 5.917542 34 H 4.342247 2.648816 1.931197 2.502539 3.100596 35 H 4.928401 2.743332 2.164447 1.092082 2.154363 36 H 8.155210 5.767147 5.886468 4.952470 5.664053 37 H 8.594151 6.547872 6.815843 6.306805 7.048579 38 H 10.055226 8.333130 8.554495 8.271943 8.869211 39 H 8.588120 7.286060 6.949602 7.077638 7.223999 40 H 6.829355 5.151247 4.640712 4.617647 4.799000 41 H 3.990299 3.823665 2.730554 3.865593 3.818441 42 H 5.532901 6.119873 5.430001 6.168892 6.061749 43 H 5.036893 5.061326 4.689296 5.087904 5.351958 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089483 2.177270 2.732129 4.177778 46 H 6.056038 4.216842 2.778462 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246037 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738836 6.607391 5.701688 0.000000 20 C 3.597861 2.533538 1.473743 4.228048 0.000000 21 C 4.718291 3.028507 2.501373 3.717409 1.398649 22 C 5.973412 4.403358 3.772168 2.452422 2.418870 23 C 6.320657 5.197906 4.267122 1.434582 2.793468 24 C 5.540556 4.933100 3.762759 2.453493 2.418333 25 C 4.158853 3.753454 2.486644 3.719285 1.397793 26 C 3.869796 6.254682 5.767530 10.307002 6.776828 27 C 4.879857 7.248540 6.572461 10.556406 7.393288 28 C 6.129545 8.535115 7.920947 11.893997 8.770885 29 C 6.575778 8.987951 8.559430 12.933111 9.559751 30 C 5.868209 8.213339 7.964280 12.739843 9.098861 31 C 4.528697 6.855390 6.612102 11.493216 7.768669 32 H 6.751820 7.928874 7.026115 8.816113 7.098800 33 H 5.744775 7.656019 7.228758 11.259746 8.076929 34 H 2.467273 4.218269 3.204005 7.109718 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490501 1.079167 2.204084 6.596972 2.931630 37 H 4.821436 2.743460 2.723894 4.582592 2.157504 38 H 6.860559 5.068656 4.645479 2.670944 3.401847 39 H 6.182574 5.870446 4.631783 2.672999 3.401124 40 H 3.779635 4.020327 2.684834 4.592614 2.146827 41 H 4.903426 7.154519 6.304344 9.804185 6.939063 42 H 7.639336 10.053446 9.635279 13.952139 10.629982 43 H 6.507177 8.765579 8.657457 13.625012 9.866909 44 H 3.397379 5.168229 5.019733 9.875374 6.133307 45 H 2.561048 3.946376 3.543876 8.121174 4.481846 46 H 2.769888 4.798006 4.201681 8.595244 5.103348 47 H 2.685934 4.466497 4.389512 9.436529 5.581856 48 H 3.436698 5.699866 5.407987 10.257081 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040428 9.082078 9.041515 7.941110 6.731937 27 C 8.716754 9.626847 9.388706 8.175465 7.089965 28 C 10.096923 11.008832 10.748988 9.515183 8.452095 29 C 10.847931 11.858869 11.725694 10.547489 9.403892 30 C 10.320625 11.430070 11.458568 10.375119 9.144426 31 C 8.965908 10.097676 10.184761 9.151965 7.891114 32 H 7.860028 8.297085 8.026018 7.273501 6.779174 33 H 9.084918 10.039322 10.093015 9.195367 8.148843 34 H 5.125472 6.013224 5.855767 4.742193 3.559139 35 H 6.797679 8.066529 8.396160 7.543708 6.170776 36 H 2.929169 4.245974 5.260095 5.269063 4.273399 37 H 1.084082 2.132248 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281428 9.077255 8.707460 7.441564 6.456965 42 H 11.924965 12.925335 12.764094 11.565629 10.443230 43 H 11.041000 12.202585 12.315043 11.278566 10.015411 44 H 7.088248 8.241810 8.554314 7.783764 6.553613 45 H 5.413126 6.510358 6.809733 6.096613 4.911568 46 H 6.457079 7.444774 7.323637 6.168408 4.938029 47 H 6.777617 7.933586 8.086891 7.122824 5.810616 48 H 7.837588 8.941635 8.944114 7.835835 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654486 5.647913 6.481415 7.248889 7.254958 33 H 3.143347 3.631253 4.037480 4.053787 3.611998 34 H 3.201370 3.615507 4.998453 5.879952 5.637491 35 H 2.759320 4.034479 4.986282 5.041550 4.089578 36 H 7.308622 8.323801 9.604948 10.027233 9.208440 37 H 8.336613 9.153000 10.518411 11.155095 10.503769 38 H 10.057322 10.647560 12.031137 12.851022 12.375821 39 H 8.167648 8.218709 9.506766 10.632045 10.600670 40 H 5.917662 6.159635 7.500087 8.501851 8.334736 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957167 4.024977 45 H 3.460288 4.489797 5.708507 6.125769 5.418165 46 H 3.319377 3.650650 4.732871 5.439526 5.223038 47 H 4.010415 4.727007 5.639301 5.963911 5.412875 48 H 2.673588 3.195729 3.931864 4.243828 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953910 4.925417 0.000000 35 H 2.823175 7.125537 4.807306 3.501508 0.000000 36 H 7.853480 8.734410 8.586569 5.257765 5.208231 37 H 9.127792 8.318592 9.264292 5.652862 6.806447 38 H 11.028323 9.047064 10.877821 7.035085 8.933788 39 H 9.452510 7.325583 9.465711 5.025037 8.083116 40 H 7.139408 6.425034 7.563241 2.775698 5.630873 41 H 3.363095 5.297712 4.176868 3.177369 4.518859 42 H 3.383894 8.033418 4.818167 6.932243 6.048315 43 H 2.131928 8.044221 4.130807 6.555810 4.557419 44 H 2.788375 5.156166 2.700324 3.637928 2.575059 45 H 4.093894 4.587226 3.794582 2.552583 3.023266 46 H 4.244825 7.389577 6.232606 2.674051 3.059627 47 H 4.434443 8.579527 6.846441 3.908768 2.518376 48 H 3.076385 7.890701 5.746281 3.772766 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317611 0.000000 38 H 4.709914 2.457954 0.000000 39 H 6.280773 4.949934 4.294679 0.000000 40 H 4.741724 4.290298 4.949957 2.472310 0.000000 41 H 8.230454 8.829053 10.120201 7.382114 5.480939 42 H 11.088648 12.237478 13.922585 11.609517 9.521075 43 H 9.711300 11.139960 13.116296 11.557301 9.248441 44 H 6.063985 7.097021 9.046757 8.298624 6.114238 45 H 4.854860 5.511825 7.326641 6.668355 4.602442 46 H 5.806279 6.889214 8.469996 6.394332 4.056814 47 H 5.354101 6.961490 8.863560 7.541138 5.151277 48 H 6.693235 8.111954 9.929909 8.103362 5.716792 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499711 0.000000 45 H 4.572658 7.183336 6.061996 1.771438 0.000000 46 H 3.491640 6.394386 6.056857 4.763877 4.403371 47 H 4.895421 6.878316 5.991852 4.922464 4.823800 48 H 3.557336 5.139907 4.555425 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935523339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000031 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3247 382. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000270 -0.000000404 -0.000000393 2 9 0.000000065 0.000000144 -0.000000125 3 9 0.000000729 0.000000786 0.000000260 4 8 0.000000427 0.000000149 -0.000000021 5 7 -0.000000526 0.000000466 0.000000402 6 7 0.000000050 -0.000000011 0.000000653 7 7 -0.000000162 0.000000195 0.000000791 8 7 -0.000000205 -0.000000053 -0.000000525 9 7 -0.000000505 -0.000000451 -0.000000144 10 6 -0.000000303 0.000000414 0.000000700 11 6 -0.000000319 0.000000011 0.000000532 12 6 -0.000000059 -0.000000074 0.000000010 13 6 -0.000000287 0.000000102 0.000000235 14 6 0.000000221 0.000000121 -0.000000214 15 6 0.000000135 0.000000056 -0.000000352 16 6 0.000000245 -0.000000377 -0.000000216 17 6 -0.000000253 -0.000000459 -0.000000608 18 6 -0.000000142 -0.000000475 -0.000000109 19 6 -0.000000192 -0.000000450 -0.000000025 20 6 -0.000000246 -0.000000344 -0.000000325 21 6 -0.000000409 -0.000000682 -0.000000190 22 6 -0.000000684 -0.000000501 -0.000000279 23 6 -0.000000231 -0.000000526 -0.000000083 24 6 -0.000000170 -0.000000197 -0.000000291 25 6 0.000000115 -0.000000189 -0.000000284 26 6 0.000000335 0.000000241 0.000000123 27 6 0.000000478 0.000000409 0.000000192 28 6 0.000000252 0.000000774 0.000000420 29 6 0.000000512 0.000000599 0.000000139 30 6 0.000000395 0.000000435 0.000000186 31 6 0.000000187 0.000000399 -0.000000047 32 1 -0.000000388 0.000000250 0.000000841 33 1 -0.000000096 0.000000373 0.000000594 34 1 0.000000090 0.000000098 -0.000000030 35 1 0.000000105 -0.000000098 -0.000000176 36 1 -0.000000304 -0.000000663 -0.000000603 37 1 -0.000000423 -0.000000816 -0.000000321 38 1 -0.000000601 -0.000000775 -0.000000244 39 1 0.000000031 -0.000000093 -0.000000111 40 1 0.000000101 -0.000000087 -0.000000107 41 1 0.000000374 0.000000514 0.000000264 42 1 0.000000569 0.000000767 0.000000331 43 1 0.000000327 0.000000425 0.000000145 44 1 -0.000000163 -0.000000089 0.000000203 45 1 -0.000000285 -0.000000153 0.000000114 46 1 0.000000500 0.000000124 -0.000000325 47 1 0.000000493 -0.000000014 -0.000000586 48 1 0.000000488 0.000000129 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 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 0.000000387 RMS 0.000000095 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= 3.09D-11 DEPred=-3.84D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.86999965D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42392 0.57608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 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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=-5.147455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928266 6.666798 2 9 0 -2.010748 10.807666 2.820752 3 9 0 2.349032 9.406376 -0.071941 4 8 0 1.087318 8.425782 4.448303 5 7 0 1.127515 11.186787 5.096724 6 7 0 2.119145 10.907697 5.972509 7 7 0 2.735308 12.582024 4.589418 8 7 0 -0.487343 7.382543 6.488936 9 7 0 3.761457 4.252692 11.999750 10 6 0 3.055856 11.767534 5.628269 11 6 0 1.517456 12.184109 4.282647 12 6 0 -0.104814 10.428552 5.106724 13 6 0 -0.056363 9.192572 4.169299 14 6 0 -1.346827 8.332246 4.367481 15 6 0 -1.354403 7.107832 3.441627 16 6 0 -1.471167 7.876919 5.798358 17 6 0 -2.190555 7.235651 8.031529 18 6 0 -0.870974 7.018648 7.765210 19 6 0 2.981963 4.723773 11.286244 20 6 0 0.123616 6.437369 8.684353 21 6 0 -0.112446 6.380395 10.061759 22 6 0 0.818413 5.817863 10.916931 23 6 0 2.013409 5.306397 10.402797 24 6 0 2.264282 5.366613 9.029848 25 6 0 1.324650 5.928324 8.182141 26 6 0 0.058725 9.653789 2.719805 27 6 0 1.168868 9.310358 1.952779 28 6 0 1.266869 9.753466 0.645392 29 6 0 0.295532 10.538317 0.050610 30 6 0 -0.817125 10.888800 0.804691 31 6 0 -0.912046 10.444203 2.109787 32 1 0 4.002374 11.814592 6.147884 33 1 0 0.888610 12.583485 3.500066 34 1 0 0.945325 8.005937 5.317359 35 1 0 -2.208099 8.961249 4.132515 36 1 0 -2.740496 7.011560 8.932611 37 1 0 -1.024795 6.794705 10.475523 38 1 0 0.629668 5.779529 11.983401 39 1 0 3.192118 4.971315 8.633041 40 1 0 1.514374 5.970721 7.116902 41 1 0 1.950866 8.701030 2.384546 42 1 0 0.412451 10.864232 -0.975667 43 1 0 -1.611964 11.500790 0.395478 44 1 0 -0.927153 11.085595 4.823351 45 1 0 -0.254348 10.104959 6.136239 46 1 0 -0.464688 6.500670 3.615419 47 1 0 -2.238525 6.494264 3.627262 48 1 0 -1.365793 7.414815 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900067 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468511 3.895186 5.601523 2.836408 0.000000 6 N 5.941217 5.196114 6.232351 3.089948 1.352118 7 N 7.652968 5.366710 5.653514 4.473269 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360996 9 N 9.344256 12.670439 13.201558 9.032721 10.132674 10 C 7.223322 5.871455 6.210239 4.053982 2.082861 11 C 6.630880 4.059551 5.231611 3.786486 1.345149 12 C 4.113011 3.000330 5.821063 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701025 3.808549 5.598561 2.951676 5.053428 16 C 1.736377 4.212666 7.168930 2.944443 4.266223 17 C 1.719250 6.320112 9.538665 5.000038 5.935835 18 C 2.540900 6.332725 8.802876 4.100830 5.337429 19 C 8.190253 11.558783 12.301859 8.003249 9.138910 20 C 3.985956 7.618190 9.510003 4.777722 6.036213 21 C 4.702078 8.696923 10.858514 6.093762 7.020718 22 C 6.074454 9.922217 11.660855 6.979735 7.924374 23 C 6.760551 10.195352 11.253560 6.785588 7.969831 24 C 6.291624 9.296979 9.958385 5.633322 7.115907 25 C 4.977297 7.979809 9.015325 4.498352 6.100008 26 C 5.268106 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587669 4.072628 1.343918 4.032011 4.678481 29 C 7.827863 3.614576 2.348014 4.942614 5.155189 30 C 6.912358 2.344316 3.604249 4.792626 4.721436 31 C 5.598883 1.358205 4.058528 3.679693 3.692294 32 H 8.002567 6.945599 6.871628 4.782276 3.124723 33 H 6.827750 3.467171 4.998609 4.269091 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193693 35 H 2.841844 2.273527 6.216352 3.353538 4.124201 36 H 2.455348 7.231721 10.616987 6.063103 6.863531 37 H 4.426095 8.698935 11.377721 6.591572 7.270096 38 H 6.772664 10.779986 12.705964 7.999363 8.769984 39 H 7.115429 9.742459 9.805982 5.820271 7.443132 40 H 4.917225 7.367458 8.011233 3.651182 5.606971 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122850 43 H 7.344878 2.553704 4.504946 5.759096 5.450235 44 H 4.190008 2.293867 6.125116 3.357583 2.075242 45 H 3.523549 3.817223 6.768095 2.732917 2.039728 46 H 4.200600 4.644568 5.473278 2.609305 5.166146 47 H 3.440335 4.394061 6.573445 3.932696 5.958969 48 H 4.593707 3.479813 4.883602 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405330 0.000000 9 N 9.127645 11.195703 7.630029 0.000000 10 C 1.317288 1.358439 5.702908 9.877575 0.000000 11 C 2.201565 1.317425 5.651722 11.291438 2.085883 12 C 2.434165 3.601575 3.366750 10.030110 3.471991 13 C 3.305459 4.411158 2.973661 10.014695 4.294757 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180150 10.371370 6.778246 16 C 4.701732 6.426038 1.299698 8.886655 5.971579 17 C 6.024699 8.043379 2.302629 7.750566 7.337469 18 C 5.222958 7.351331 1.381473 6.858663 6.522149 19 C 8.198850 10.327653 6.489939 1.156987 9.035082 20 C 5.596433 7.832382 2.467079 5.385031 6.807962 21 C 6.496032 8.747366 3.729600 4.825977 7.662587 22 C 7.214265 9.458635 4.874460 3.504820 8.268899 23 C 7.142352 9.340838 5.087480 2.591568 8.101179 24 C 6.330245 8.485366 4.253428 3.507516 7.291716 25 C 5.505257 7.692161 2.874894 4.829069 6.604220 26 C 4.049408 4.385671 4.434309 11.357793 4.680799 27 C 4.428628 4.484350 5.199637 11.543098 4.807043 28 C 5.516956 5.070739 6.545650 12.860906 5.664452 29 C 6.207326 5.543467 7.212756 13.939285 6.343552 30 C 5.943768 5.459940 6.686795 13.796038 6.248125 31 C 4.931894 4.901229 5.360138 12.569320 5.465819 32 H 2.097562 2.150169 6.317985 9.564764 1.080791 33 H 3.230396 2.144058 6.154379 12.243365 3.145152 34 H 3.198013 4.967344 1.952883 8.165280 4.324421 35 H 5.089133 6.144594 3.317534 10.940726 6.149938 36 H 6.896246 8.937440 3.344529 7.700265 8.193636 37 H 6.861355 9.070703 4.065376 5.629681 8.054602 38 H 8.040365 10.265410 5.831511 3.484193 9.062577 39 H 6.593203 8.630322 4.893837 3.489311 7.432080 40 H 5.103834 7.182492 2.528727 5.642978 6.180230 41 H 4.215587 4.531989 4.952705 10.747935 4.598499 42 H 7.154848 6.270299 8.285655 14.942883 7.170462 43 H 6.736187 6.136528 7.440091 14.699242 7.017251 44 H 3.260697 3.963287 4.084140 10.962314 4.120351 45 H 2.510910 4.179300 2.755037 9.206328 3.738936 46 H 5.626185 6.940570 3.005880 9.654569 6.647229 47 H 6.630827 7.919948 3.470570 10.541488 7.735753 48 H 6.094848 6.952463 4.187735 11.337925 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231230 4.806185 4.827125 3.916586 4.667193 18 C 6.671943 4.391126 4.280200 3.673764 4.351440 19 C 10.336912 8.958747 8.936022 8.923496 9.275011 20 C 7.371758 5.364806 5.292376 4.938435 5.488191 21 C 8.350916 6.398438 6.529362 6.144772 6.774790 22 C 9.221251 7.474577 7.595026 7.342049 7.890838 23 C 9.219822 7.666272 7.631697 7.541352 7.940102 24 C 8.340978 6.828378 6.606685 6.600967 6.881493 25 C 7.374149 5.635034 5.354009 5.240922 5.571449 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715944 3.580502 2.535355 3.621630 3.665336 28 C 4.381831 4.716009 3.805715 4.764999 4.657185 29 C 4.702326 5.073127 4.347236 5.118541 5.097991 30 C 4.384549 4.384826 3.844026 4.417015 4.640885 31 C 3.694737 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221411 6.626501 7.627089 33 H 1.080455 2.865655 3.583175 4.880842 5.917542 34 H 4.342243 2.648815 1.931197 2.502540 3.100599 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155218 5.767154 5.886470 4.952469 5.664048 37 H 8.594208 6.547916 6.815870 6.306815 7.048573 38 H 10.055268 8.333161 8.554513 8.271949 8.869207 39 H 8.588062 7.286021 6.949577 7.077632 7.224011 40 H 6.829290 5.151198 4.640679 4.617639 4.799016 41 H 3.990297 3.823664 2.730554 3.865593 3.818442 42 H 5.532900 6.119874 5.430001 6.168893 6.061749 43 H 5.036892 5.061328 4.689296 5.087905 5.351957 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089483 2.177269 2.732128 4.177778 46 H 6.056035 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453493 2.418334 25 C 4.158851 3.753459 2.486645 3.719285 1.397793 26 C 3.869796 6.254684 5.767532 10.307000 6.776828 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129545 8.535115 7.920947 11.893993 8.770884 29 C 6.575779 8.987953 8.559431 12.933108 9.559751 30 C 5.868211 8.213342 7.964282 12.739841 9.098862 31 C 4.528699 6.855394 6.612104 11.493215 7.768670 32 H 6.751821 7.928883 7.026118 8.816104 7.098800 33 H 5.744776 7.656026 7.228762 11.259741 8.076929 34 H 2.467274 4.218270 3.204007 7.109717 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821443 2.743453 2.723895 4.582591 2.157505 38 H 6.860562 5.068653 4.645480 2.670944 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779631 4.020335 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939061 42 H 7.639336 10.053448 9.635280 13.952135 10.629982 43 H 6.507179 8.765583 8.657460 13.625010 9.866910 44 H 3.397380 5.168236 5.019736 9.875371 6.133308 45 H 2.561049 3.946384 3.543880 8.121171 4.481847 46 H 2.769888 4.798004 4.201682 8.595249 5.103351 47 H 2.685932 4.466489 4.389509 9.436532 5.581855 48 H 3.436698 5.699863 5.407987 10.257086 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040442 9.082089 9.041514 7.941096 6.731922 27 C 8.716766 9.626856 9.388703 8.175449 7.089949 28 C 10.096934 11.008841 10.748985 9.515167 8.452079 29 C 10.847943 11.858879 11.725692 10.547475 9.403878 30 C 10.320639 11.430082 11.458568 10.375106 9.144413 31 C 8.965922 10.097688 10.184761 9.151953 7.891100 32 H 7.860067 8.297119 8.026012 7.273453 6.779127 33 H 9.084947 10.039346 10.093011 9.195336 8.148812 34 H 5.125486 6.013234 5.855766 4.742178 3.559121 35 H 6.797684 8.066532 8.396160 7.543704 6.170771 36 H 2.929162 4.245971 5.260099 5.269071 4.273408 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281438 9.077263 8.707456 7.441547 6.456947 42 H 11.924978 12.925345 12.764092 11.565614 10.443215 43 H 11.041014 12.202597 12.315043 11.278554 10.015399 44 H 7.088271 8.241828 8.554312 7.783742 6.553590 45 H 5.413152 6.510378 6.809731 6.096589 4.911541 46 H 6.457077 7.444773 7.323643 6.168420 4.938042 47 H 6.777605 7.933578 8.086893 7.122837 5.810630 48 H 7.837587 8.941636 8.944119 7.835843 6.553238 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481408 7.248883 7.254955 33 H 3.143348 3.631254 4.037481 4.053788 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041553 4.089581 36 H 7.308624 8.323801 9.604948 10.027235 9.208444 37 H 8.336638 9.153023 10.518434 11.155120 10.503795 38 H 10.057340 10.647576 12.031153 12.851040 12.375840 39 H 8.167624 8.218682 9.506739 10.632020 10.600647 40 H 5.917633 6.159604 7.500057 8.501823 8.334710 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125769 5.418167 46 H 3.319375 3.650647 4.732867 5.439521 5.223034 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195733 3.931866 4.243829 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953905 4.925415 0.000000 35 H 2.823178 7.125535 4.807306 3.501508 0.000000 36 H 7.853484 8.734422 8.586577 5.257767 5.208230 37 H 9.127819 8.318663 9.264345 5.652885 6.806458 38 H 11.028342 9.047121 10.877861 7.035102 8.933794 39 H 9.452487 7.325500 9.465660 5.025013 8.083108 40 H 7.139382 6.424949 7.563183 2.775658 5.630864 41 H 3.363095 5.297704 4.176868 3.177367 4.518860 42 H 3.383894 8.033412 4.818168 6.932242 6.048318 43 H 2.131928 8.044218 4.130807 6.555810 4.557422 44 H 2.788377 5.156167 2.700324 3.637927 2.575058 45 H 4.093895 4.587229 3.794582 2.552582 3.023264 46 H 4.244822 7.389573 6.232605 2.674054 3.059627 47 H 4.434444 8.579525 6.846442 3.908770 2.518377 48 H 3.076384 7.890701 5.746282 3.772771 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317592 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280784 4.949933 4.294679 0.000000 40 H 4.741737 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829074 10.120215 7.382085 5.480904 42 H 11.088649 12.237503 13.922602 11.609491 9.521049 43 H 9.711304 11.139987 13.116315 11.557279 9.248416 44 H 6.063993 7.097064 9.046787 8.298587 6.114195 45 H 4.854869 5.511873 7.326673 6.668316 4.602391 46 H 5.806276 6.889209 8.469993 6.394348 4.056836 47 H 5.354092 6.961471 8.863545 7.541159 5.151304 48 H 6.693230 8.111951 9.929907 8.103372 5.716805 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491638 6.394382 6.056853 4.763876 4.403371 47 H 4.895422 6.878317 5.991854 4.922464 4.823800 48 H 3.557341 5.139908 4.555423 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935977004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000020 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2768 2717. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000409 -0.000000517 2 9 0.000000171 0.000000079 -0.000000085 3 9 0.000000642 0.000000831 0.000000314 4 8 0.000000211 0.000000176 0.000000055 5 7 -0.000000219 0.000000223 0.000000446 6 7 -0.000000223 0.000000102 0.000000490 7 7 -0.000000208 0.000000385 0.000000724 8 7 -0.000000026 -0.000000273 -0.000000067 9 7 -0.000000427 -0.000000451 -0.000000098 10 6 -0.000000351 0.000000179 0.000000806 11 6 -0.000000345 0.000000112 0.000000563 12 6 -0.000000108 -0.000000011 0.000000107 13 6 0.000000013 0.000000181 0.000000046 14 6 0.000000205 0.000000012 -0.000000238 15 6 0.000000302 0.000000055 -0.000000395 16 6 -0.000000130 -0.000000169 -0.000000406 17 6 0.000000071 -0.000000562 -0.000000580 18 6 -0.000000137 -0.000000475 -0.000000042 19 6 -0.000000132 -0.000000578 0.000000103 20 6 -0.000000219 -0.000000345 -0.000000505 21 6 -0.000000389 -0.000000563 -0.000000481 22 6 -0.000000587 -0.000000508 -0.000000150 23 6 -0.000000352 -0.000000403 -0.000000304 24 6 -0.000000236 -0.000000199 -0.000000426 25 6 -0.000000154 -0.000000211 -0.000000065 26 6 0.000000305 0.000000271 0.000000045 27 6 0.000000331 0.000000479 0.000000269 28 6 0.000000495 0.000000628 0.000000354 29 6 0.000000494 0.000000653 0.000000139 30 6 0.000000310 0.000000463 0.000000179 31 6 0.000000160 0.000000296 0.000000180 32 1 -0.000000365 0.000000274 0.000000851 33 1 -0.000000105 0.000000317 0.000000567 34 1 0.000000080 0.000000073 0.000000006 35 1 0.000000115 -0.000000076 -0.000000238 36 1 -0.000000307 -0.000000681 -0.000000570 37 1 -0.000000444 -0.000000697 -0.000000314 38 1 -0.000000539 -0.000000716 -0.000000219 39 1 -0.000000041 -0.000000162 -0.000000061 40 1 0.000000046 -0.000000142 -0.000000105 41 1 0.000000355 0.000000533 0.000000214 42 1 0.000000580 0.000000780 0.000000269 43 1 0.000000331 0.000000429 0.000000109 44 1 -0.000000152 -0.000000068 0.000000167 45 1 -0.000000241 -0.000000139 0.000000100 46 1 0.000000441 0.000000144 -0.000000332 47 1 0.000000439 -0.000000018 -0.000000563 48 1 0.000000486 0.000000181 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000331 RMS 0.000000060 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= -3.09D-11 DEPred=-5.15D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.45071435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68865 0.31135 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 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65492 0.00000 -0.00000 0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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-0.00000 0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 -0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 -0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.310312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928270 6.666798 2 9 0 -2.010749 10.807662 2.820752 3 9 0 2.349034 9.406381 -0.071940 4 8 0 1.087320 8.425784 4.448303 5 7 0 1.127511 11.186789 5.096724 6 7 0 2.119143 10.907701 5.972509 7 7 0 2.735300 12.582032 4.589420 8 7 0 -0.487342 7.382541 6.488935 9 7 0 3.761453 4.252683 11.999749 10 6 0 3.055851 11.767542 5.628270 11 6 0 1.517450 12.184113 4.282649 12 6 0 -0.104816 10.428551 5.106724 13 6 0 -0.056362 9.192571 4.169299 14 6 0 -1.346824 8.332244 4.367480 15 6 0 -1.354397 7.107828 3.441626 16 6 0 -1.471165 7.876918 5.798357 17 6 0 -2.190553 7.235656 8.031530 18 6 0 -0.870973 7.018649 7.765210 19 6 0 2.981961 4.723766 11.286243 20 6 0 0.123616 6.437368 8.684352 21 6 0 -0.112439 6.380408 10.061761 22 6 0 0.818418 5.817874 10.916932 23 6 0 2.013407 5.306392 10.402797 24 6 0 2.264274 5.366595 9.029846 25 6 0 1.324643 5.928308 8.182139 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168870 9.310360 1.952780 28 6 0 1.266871 9.753468 0.645393 29 6 0 0.295533 10.538318 0.050610 30 6 0 -0.817125 10.888799 0.804691 31 6 0 -0.912047 10.444202 2.109787 32 1 0 4.002369 11.814602 6.147884 33 1 0 0.888602 12.583489 3.500068 34 1 0 0.945327 8.005937 5.317359 35 1 0 -2.208097 8.961245 4.132512 36 1 0 -2.740493 7.011567 8.932613 37 1 0 -1.024782 6.794731 10.475525 38 1 0 0.629678 5.779550 11.983404 39 1 0 3.192104 4.971285 8.633038 40 1 0 1.514362 5.970694 7.116899 41 1 0 1.950869 8.701034 2.384546 42 1 0 0.412451 10.864234 -0.975666 43 1 0 -1.611965 11.500788 0.395478 44 1 0 -0.927156 11.085593 4.823351 45 1 0 -0.254349 10.104958 6.136239 46 1 0 -0.464682 6.500668 3.615421 47 1 0 -2.238518 6.494260 3.627261 48 1 0 -1.365785 7.414811 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468506 3.895185 5.601523 2.836409 0.000000 6 N 5.941213 5.196113 6.232349 3.089948 1.352118 7 N 7.652962 5.366708 5.653516 4.473271 2.188389 8 N 2.551934 5.244788 7.428731 2.780665 4.360999 9 N 9.344256 12.670441 13.201561 9.032723 10.132681 10 C 7.223317 5.871453 6.210239 4.053984 2.082861 11 C 6.630873 4.059550 5.231613 3.786488 1.345149 12 C 4.113005 3.000329 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701028 3.808550 5.598562 2.951675 5.053428 16 C 1.736377 4.212665 7.168931 2.944443 4.266222 17 C 1.719250 6.320108 9.538665 5.000037 5.935831 18 C 2.540900 6.332723 8.802876 4.100831 5.337429 19 C 8.190253 11.558784 12.301862 8.003251 9.138917 20 C 3.985956 7.618189 9.510004 4.777723 6.036214 21 C 4.702078 8.696917 10.858511 6.093758 7.020710 22 C 6.074454 9.922213 11.660853 6.979733 7.924369 23 C 6.760550 10.195352 11.253562 6.785590 7.969836 24 C 6.291623 9.296983 9.958392 5.633329 7.115922 25 C 4.977296 7.979813 9.015331 4.498360 6.100022 26 C 5.268104 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587668 4.072628 1.343918 4.032011 4.678480 29 C 7.827861 3.614576 2.348014 4.942614 5.155188 30 C 6.912355 2.344316 3.604249 4.792626 4.721435 31 C 5.598880 1.358205 4.058528 3.679693 3.692293 32 H 8.002563 6.945598 6.871627 4.782277 3.124723 33 H 6.827742 3.467169 4.998612 4.269093 2.134750 34 H 4.145753 4.777143 5.742489 0.975546 3.193695 35 H 2.841844 2.273526 6.216350 3.353538 4.124201 36 H 2.455349 7.231717 10.616987 6.063102 6.863526 37 H 4.426096 8.698926 11.377714 6.591564 7.270079 38 H 6.772664 10.779980 12.705960 7.999358 8.769973 39 H 7.115428 9.742466 9.805992 5.820282 7.443155 40 H 4.917223 7.367466 8.011244 3.651196 5.606996 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859709 4.504208 2.586969 5.985059 6.122849 43 H 7.344874 2.553704 4.504946 5.759096 5.450233 44 H 4.189999 2.293867 6.125117 3.357583 2.075242 45 H 3.523543 3.817224 6.768095 2.732916 2.039728 46 H 4.200603 4.644569 5.473280 2.609305 5.166146 47 H 3.440341 4.394062 6.573445 3.932696 5.958969 48 H 4.593710 3.479815 4.883601 3.355280 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414433 6.405333 0.000000 9 N 9.127654 11.195715 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877587 0.000000 11 C 2.201565 1.317425 5.651724 11.291447 2.085883 12 C 2.434165 3.601575 3.366751 10.030113 3.471991 13 C 3.305459 4.411159 2.973662 10.014697 4.294757 14 C 4.606737 5.896923 2.478148 10.049321 5.724894 15 C 5.736713 6.928922 3.180148 10.371366 6.778246 16 C 4.701732 6.426039 1.299698 8.886655 5.971579 17 C 6.024696 8.043375 2.302629 7.750565 7.337466 18 C 5.222959 7.351332 1.381473 6.858663 6.522150 19 C 8.198859 10.327663 6.489939 1.156987 9.035093 20 C 5.596437 7.832386 2.467079 5.385031 6.807966 21 C 6.496024 8.747358 3.729598 4.825977 7.662579 22 C 7.214261 9.458631 4.874459 3.504821 8.268894 23 C 7.142359 9.340847 5.087480 2.591568 8.101188 24 C 6.330264 8.485387 4.253429 3.507516 7.291738 25 C 5.505275 7.692180 2.874895 4.829069 6.604240 26 C 4.049407 4.385671 4.434310 11.357795 4.680799 27 C 4.428627 4.484352 5.199638 11.543101 4.807043 28 C 5.516954 5.070740 6.545651 12.860909 5.664451 29 C 6.207325 5.543466 7.212756 13.939287 6.343550 30 C 5.943767 5.459939 6.686795 13.796040 6.248123 31 C 4.931893 4.901228 5.360138 12.569322 5.465818 32 H 2.097562 2.150169 6.317989 9.564778 1.080791 33 H 3.230396 2.144058 6.154381 12.243373 3.145152 34 H 3.198015 4.967347 1.952884 8.165282 4.324424 35 H 5.089134 6.144594 3.317534 10.940726 6.149939 36 H 6.896242 8.937434 3.344529 7.700264 8.193631 37 H 6.861337 9.070684 4.065373 5.629682 8.054583 38 H 8.040354 10.265399 5.831509 3.484193 9.062565 39 H 6.593231 8.630353 4.893838 3.489311 7.432113 40 H 5.103864 7.182522 2.528729 5.642979 6.180262 41 H 4.215587 4.531991 4.952707 10.747938 4.598500 42 H 7.154846 6.270298 8.285656 14.942886 7.170460 43 H 6.736186 6.136526 7.440092 14.699244 7.017249 44 H 3.260697 3.963286 4.084140 10.962317 4.120351 45 H 2.510910 4.179300 2.755038 9.206331 3.738936 46 H 5.626184 6.940572 3.005877 9.654564 6.647230 47 H 6.630827 7.919949 3.470568 10.541484 7.735754 48 H 6.094847 6.952464 4.187733 11.337921 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527141 1.506715 2.481796 17 C 7.231225 4.806180 4.827123 3.916586 4.667195 18 C 6.671942 4.391124 4.280199 3.673763 4.351440 19 C 10.336920 8.958751 8.936024 8.923496 9.275007 20 C 7.371760 5.364806 5.292376 4.938435 5.488189 21 C 8.350908 6.398430 6.529358 6.144770 6.774790 22 C 9.221246 7.474572 7.595023 7.342047 7.890837 23 C 9.219828 7.666274 7.631699 7.541352 7.940098 24 C 8.340994 6.828387 6.606691 6.600967 6.881487 25 C 7.374165 5.635044 5.354015 5.240923 5.571443 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580502 2.535355 3.621630 3.665336 28 C 4.381832 4.716009 3.805715 4.764999 4.657185 29 C 4.702326 5.073127 4.347236 5.118541 5.097992 30 C 4.384548 4.384826 3.844026 4.417014 4.640886 31 C 3.694736 3.103788 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221412 6.626502 7.627089 33 H 1.080455 2.865655 3.583175 4.880842 5.917543 34 H 4.342246 2.648816 1.931197 2.502540 3.100597 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155212 5.767149 5.886468 4.952469 5.664051 37 H 8.594190 6.547901 6.815861 6.306812 7.048575 38 H 10.055257 8.333152 8.554508 8.271947 8.869207 39 H 8.588087 7.286036 6.949586 7.077634 7.224004 40 H 6.829316 5.151216 4.640691 4.617641 4.799008 41 H 3.990299 3.823664 2.730554 3.865593 3.818442 42 H 5.532900 6.119874 5.430001 6.168893 6.061750 43 H 5.036891 5.061327 4.689296 5.087904 5.351958 44 H 2.734081 1.090068 2.183941 2.822210 4.232530 45 H 3.301205 1.089483 2.177269 2.732129 4.177778 46 H 6.056037 4.216841 2.778462 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028504 2.501373 3.717409 1.398649 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197907 4.267122 1.434583 2.793468 24 C 5.540555 4.933103 3.762760 2.453494 2.418333 25 C 4.158851 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254682 5.767531 10.307002 6.776829 27 C 4.879857 7.248540 6.572461 10.556405 7.393288 28 C 6.129545 8.535114 7.920947 11.893996 8.770885 29 C 6.575778 8.987952 8.559431 12.933111 9.559752 30 C 5.868210 8.213340 7.964281 12.739843 9.098862 31 C 4.528698 6.855391 6.612103 11.493217 7.768670 32 H 6.751822 7.928880 7.026120 8.816117 7.098805 33 H 5.744775 7.656021 7.228761 11.259748 8.076931 34 H 2.467274 4.218270 3.204007 7.109719 3.804243 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204084 6.596975 2.931631 37 H 4.821441 2.743455 2.723895 4.582592 2.157505 38 H 6.860561 5.068654 4.645479 2.670945 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401124 40 H 3.779632 4.020333 2.684835 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804184 6.939063 42 H 7.639336 10.053447 9.635280 13.952138 10.629983 43 H 6.507178 8.765581 8.657459 13.625012 9.866910 44 H 3.397378 5.168229 5.019733 9.875374 6.133306 45 H 2.561048 3.946379 3.543878 8.121174 4.481847 46 H 2.769888 4.798005 4.201681 8.595245 5.103348 47 H 2.685933 4.466493 4.389509 9.436528 5.581854 48 H 3.436698 5.699865 5.407987 10.257082 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040438 9.082086 9.041515 7.941102 6.731928 27 C 8.716762 9.626854 9.388705 8.175455 7.089955 28 C 10.096931 11.008839 10.748987 9.515174 8.452085 29 C 10.847939 11.858877 11.725694 10.547480 9.403883 30 C 10.320635 11.430079 11.458569 10.375111 9.144418 31 C 8.965918 10.097685 10.184762 9.151958 7.891105 32 H 7.860060 8.297115 8.026022 7.273477 6.779149 33 H 9.084938 10.039340 10.093017 9.195351 8.148826 34 H 5.125482 6.013232 5.855768 4.742184 3.559128 35 H 6.797682 8.066531 8.396160 7.543705 6.170773 36 H 2.929164 4.245972 5.260098 5.269069 4.273406 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281435 9.077261 8.707459 7.441553 6.456954 42 H 11.924974 12.925342 12.764094 11.565620 10.443221 43 H 11.041010 12.202593 12.315043 11.278558 10.015403 44 H 7.088262 8.241822 8.554314 7.783750 6.553598 45 H 5.413144 6.510372 6.809733 6.096598 4.911550 46 H 6.457076 7.444771 7.323638 6.168413 4.938035 47 H 6.777607 7.933579 8.086890 7.122829 5.810623 48 H 7.837587 8.941634 8.944115 7.835837 6.553234 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481407 7.248882 7.254953 33 H 3.143349 3.631256 4.037483 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034479 4.986283 5.041552 4.089579 36 H 7.308622 8.323800 9.604948 10.027233 9.208441 37 H 8.336630 9.153015 10.518427 11.155112 10.503787 38 H 10.057335 10.647571 12.031149 12.851035 12.375834 39 H 8.167633 8.218692 9.506749 10.632029 10.600655 40 H 5.917643 6.159615 7.500068 8.501833 8.334720 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125769 5.418167 46 H 3.319376 3.650649 4.732869 5.439524 5.223037 47 H 4.010416 4.727008 5.639302 5.963913 5.412876 48 H 2.673590 3.195732 3.931866 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953908 4.925418 0.000000 35 H 2.823177 7.125536 4.807305 3.501508 0.000000 36 H 7.853481 8.734418 8.586571 5.257767 5.208230 37 H 9.127811 8.318644 9.264327 5.652878 6.806455 38 H 11.028337 9.047109 10.877850 7.035097 8.933792 39 H 9.452496 7.325538 9.465683 5.025022 8.083111 40 H 7.139391 6.424984 7.563206 2.775673 5.630867 41 H 3.363095 5.297705 4.176871 3.177367 4.518859 42 H 3.383894 8.033411 4.818169 6.932242 6.048316 43 H 2.131928 8.044216 4.130806 6.555810 4.557420 44 H 2.788377 5.156167 2.700323 3.637927 2.575058 45 H 4.093895 4.587228 3.794582 2.552582 3.023265 46 H 4.244824 7.389574 6.232607 2.674051 3.059627 47 H 4.434444 8.579526 6.846442 3.908769 2.518377 48 H 3.076386 7.890700 5.746284 3.772768 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317597 0.000000 38 H 4.709909 2.457952 0.000000 39 H 6.280781 4.949934 4.294679 0.000000 40 H 4.741733 4.290298 4.949957 2.472309 0.000000 41 H 8.230453 8.829067 10.120211 7.382096 5.480917 42 H 11.088648 12.237495 13.922597 11.609501 9.521058 43 H 9.711301 11.139978 13.116309 11.557287 9.248425 44 H 6.063985 7.097049 9.046777 8.298601 6.114210 45 H 4.854863 5.511857 7.326663 6.668331 4.602409 46 H 5.806278 6.889209 8.469992 6.394339 4.056825 47 H 5.354097 6.961477 8.863548 7.541148 5.151292 48 H 6.693233 8.111952 9.929907 8.103366 5.716798 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572656 7.183337 6.061997 1.771437 0.000000 46 H 3.491639 6.394385 6.056855 4.763876 4.403370 47 H 4.895422 6.878318 5.991854 4.922463 4.823800 48 H 3.557339 5.139909 4.555426 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935290280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2953 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000169 -0.000000458 -0.000000415 2 9 0.000000059 0.000000129 -0.000000026 3 9 0.000000636 0.000000820 0.000000333 4 8 0.000000261 0.000000167 0.000000049 5 7 -0.000000399 0.000000227 0.000000400 6 7 -0.000000156 0.000000058 0.000000613 7 7 -0.000000218 0.000000209 0.000000828 8 7 -0.000000108 -0.000000069 -0.000000480 9 7 -0.000000460 -0.000000429 -0.000000122 10 6 -0.000000286 0.000000378 0.000000622 11 6 -0.000000175 0.000000194 0.000000576 12 6 -0.000000099 -0.000000043 0.000000108 13 6 -0.000000075 0.000000085 0.000000136 14 6 0.000000190 0.000000051 -0.000000220 15 6 0.000000289 0.000000075 -0.000000361 16 6 0.000000213 -0.000000336 -0.000000177 17 6 -0.000000336 -0.000000505 -0.000000486 18 6 -0.000000180 -0.000000369 -0.000000371 19 6 -0.000000372 -0.000000426 -0.000000148 20 6 -0.000000221 -0.000000397 -0.000000212 21 6 -0.000000352 -0.000000692 -0.000000149 22 6 -0.000000476 -0.000000605 -0.000000327 23 6 -0.000000306 -0.000000447 -0.000000112 24 6 -0.000000121 -0.000000228 -0.000000074 25 6 0.000000063 -0.000000217 -0.000000264 26 6 0.000000258 0.000000276 0.000000145 27 6 0.000000441 0.000000452 0.000000154 28 6 0.000000344 0.000000745 0.000000276 29 6 0.000000502 0.000000603 0.000000240 30 6 0.000000413 0.000000427 0.000000137 31 6 0.000000243 0.000000345 -0.000000055 32 1 -0.000000412 0.000000245 0.000000839 33 1 -0.000000136 0.000000323 0.000000556 34 1 0.000000073 0.000000077 0.000000003 35 1 0.000000107 -0.000000081 -0.000000234 36 1 -0.000000301 -0.000000686 -0.000000576 37 1 -0.000000452 -0.000000777 -0.000000365 38 1 -0.000000575 -0.000000774 -0.000000308 39 1 -0.000000023 -0.000000076 -0.000000086 40 1 0.000000067 -0.000000064 -0.000000159 41 1 0.000000374 0.000000507 0.000000247 42 1 0.000000571 0.000000763 0.000000326 43 1 0.000000347 0.000000417 0.000000132 44 1 -0.000000164 -0.000000044 0.000000167 45 1 -0.000000253 -0.000000151 0.000000112 46 1 0.000000447 0.000000141 -0.000000332 47 1 0.000000444 -0.000000020 -0.000000568 48 1 0.000000483 0.000000179 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000839 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 0.000000288 RMS 0.000000071 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= 3.64D-11 DEPred=-9.31D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.30865425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35998 0.64002 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 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A31 1.90260 0.00000 -0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.028505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973890 7.928267 6.666797 2 9 0 -2.010748 10.807665 2.820752 3 9 0 2.349032 9.406378 -0.071941 4 8 0 1.087319 8.425782 4.448302 5 7 0 1.127513 11.186787 5.096724 6 7 0 2.119145 10.907698 5.972509 7 7 0 2.735305 12.582026 4.589419 8 7 0 -0.487343 7.382542 6.488936 9 7 0 3.761456 4.252690 11.999750 10 6 0 3.055855 11.767536 5.628269 11 6 0 1.517454 12.184110 4.282648 12 6 0 -0.104815 10.428551 5.106725 13 6 0 -0.056362 9.192571 4.169299 14 6 0 -1.346826 8.332245 4.367480 15 6 0 -1.354400 7.107830 3.441626 16 6 0 -1.471166 7.876919 5.798357 17 6 0 -2.190554 7.235653 8.031529 18 6 0 -0.870974 7.018648 7.765210 19 6 0 2.981963 4.723772 11.286244 20 6 0 0.123616 6.437368 8.684352 21 6 0 -0.112444 6.380400 10.061760 22 6 0 0.818414 5.817867 10.916931 23 6 0 2.013408 5.306396 10.402797 24 6 0 2.264279 5.366606 9.029847 25 6 0 1.324647 5.928318 8.182140 26 6 0 0.058726 9.653789 2.719805 27 6 0 1.168869 9.310359 1.952779 28 6 0 1.266870 9.753467 0.645392 29 6 0 0.295532 10.538318 0.050610 30 6 0 -0.817125 10.888800 0.804692 31 6 0 -0.912046 10.444203 2.109787 32 1 0 4.002373 11.814594 6.147884 33 1 0 0.888606 12.583486 3.500068 34 1 0 0.945326 8.005937 5.317358 35 1 0 -2.208098 8.961247 4.132514 36 1 0 -2.740495 7.011562 8.932612 37 1 0 -1.024791 6.794715 10.475523 38 1 0 0.629671 5.779538 11.983402 39 1 0 3.192112 4.971304 8.633040 40 1 0 1.514370 5.970711 7.116901 41 1 0 1.950867 8.701032 2.384546 42 1 0 0.412451 10.864234 -0.975666 43 1 0 -1.611965 11.500790 0.395479 44 1 0 -0.927154 11.085594 4.823352 45 1 0 -0.254348 10.104958 6.136240 46 1 0 -0.464685 6.500669 3.615420 47 1 0 -2.238522 6.494262 3.627261 48 1 0 -1.365790 7.414813 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900065 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468509 3.895185 5.601524 2.836409 0.000000 6 N 5.941216 5.196113 6.232350 3.089947 1.352118 7 N 7.652966 5.366708 5.653514 4.473269 2.188389 8 N 2.551934 5.244788 7.428731 2.780664 4.360997 9 N 9.344256 12.670439 13.201559 9.032722 10.132676 10 C 7.223320 5.871454 6.210239 4.053982 2.082861 11 C 6.630877 4.059550 5.231612 3.786487 1.345149 12 C 4.113008 3.000330 5.821063 2.421938 1.446947 13 C 4.043257 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701026 3.808550 5.598561 2.951676 5.053428 16 C 1.736377 4.212666 7.168930 2.944443 4.266222 17 C 1.719250 6.320110 9.538665 5.000038 5.935833 18 C 2.540900 6.332724 8.802876 4.100831 5.337429 19 C 8.190254 11.558783 12.301860 8.003249 9.138912 20 C 3.985956 7.618189 9.510004 4.777722 6.036213 21 C 4.702077 8.696920 10.858513 6.093761 7.020714 22 C 6.074454 9.922215 11.660854 6.979734 7.924371 23 C 6.760551 10.195352 11.253561 6.785589 7.969832 24 C 6.291623 9.296980 9.958388 5.633325 7.115912 25 C 4.977297 7.979810 9.015327 4.498355 6.100013 26 C 5.268105 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661568 28 C 7.587668 4.072628 1.343918 4.032011 4.678481 29 C 7.827862 3.614576 2.348014 4.942614 5.155189 30 C 6.912357 2.344316 3.604249 4.792626 4.721436 31 C 5.598882 1.358205 4.058528 3.679693 3.692293 32 H 8.002566 6.945598 6.871627 4.782276 3.124723 33 H 6.827747 3.467170 4.998611 4.269091 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193694 35 H 2.841844 2.273527 6.216351 3.353538 4.124201 36 H 2.455348 7.231719 10.616987 6.063103 6.863529 37 H 4.426095 8.698931 11.377718 6.591569 7.270089 38 H 6.772664 10.779983 12.705962 7.999361 8.769979 39 H 7.115428 9.742461 9.805986 5.820275 7.443140 40 H 4.917224 7.367461 8.011237 3.651187 5.606980 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859710 4.504208 2.586969 5.985059 6.122849 43 H 7.344876 2.553704 4.504946 5.759096 5.450234 44 H 4.190004 2.293867 6.125117 3.357583 2.075242 45 H 3.523547 3.817223 6.768095 2.732917 2.039728 46 H 4.200601 4.644569 5.473279 2.609305 5.166146 47 H 3.440337 4.394062 6.573444 3.932696 5.958969 48 H 4.593708 3.479814 4.883601 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127647 11.195706 7.630029 0.000000 10 C 1.317288 1.358439 5.702909 9.877578 0.000000 11 C 2.201565 1.317425 5.651722 11.291441 2.085883 12 C 2.434165 3.601575 3.366750 10.030110 3.471991 13 C 3.305459 4.411158 2.973662 10.014696 4.294757 14 C 4.606737 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180149 10.371369 6.778246 16 C 4.701732 6.426038 1.299698 8.886655 5.971579 17 C 6.024698 8.043378 2.302629 7.750566 7.337468 18 C 5.222958 7.351331 1.381473 6.858663 6.522149 19 C 8.198852 10.327656 6.489939 1.156987 9.035085 20 C 5.596434 7.832383 2.467079 5.385031 6.807963 21 C 6.496028 8.747363 3.729599 4.825977 7.662584 22 C 7.214263 9.458633 4.874460 3.504821 8.268896 23 C 7.142353 9.340840 5.087480 2.591568 8.101181 24 C 6.330251 8.485373 4.253429 3.507516 7.291723 25 C 5.505263 7.692168 2.874895 4.829069 6.604226 26 C 4.049407 4.385670 4.434310 11.357793 4.680798 27 C 4.428628 4.484350 5.199637 11.543099 4.807043 28 C 5.516955 5.070739 6.545651 12.860908 5.664451 29 C 6.207325 5.543466 7.212756 13.939286 6.343551 30 C 5.943767 5.459939 6.686795 13.796039 6.248124 31 C 4.931893 4.901228 5.360138 12.569321 5.465818 32 H 2.097562 2.150169 6.317987 9.564768 1.080791 33 H 3.230396 2.144058 6.154380 12.243367 3.145152 34 H 3.198013 4.967345 1.952884 8.165280 4.324422 35 H 5.089134 6.144594 3.317534 10.940726 6.149938 36 H 6.896244 8.937437 3.344529 7.700265 8.193634 37 H 6.861348 9.070696 4.065375 5.629681 8.054594 38 H 8.040360 10.265405 5.831510 3.484193 9.062572 39 H 6.593213 8.630332 4.893837 3.489311 7.432091 40 H 5.103845 7.182503 2.528728 5.642978 6.180242 41 H 4.215587 4.531989 4.952706 10.747936 4.598499 42 H 7.154847 6.270298 8.285656 14.942884 7.170461 43 H 6.736186 6.136527 7.440091 14.699242 7.017250 44 H 3.260697 3.963287 4.084140 10.962314 4.120352 45 H 2.510910 4.179300 2.755037 9.206328 3.738936 46 H 5.626184 6.940570 3.005879 9.654568 6.647229 47 H 6.630827 7.919948 3.470569 10.541487 7.735753 48 H 6.094848 6.952463 4.187735 11.337924 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975920 2.527141 1.506716 2.481796 17 C 7.231228 4.806182 4.827124 3.916586 4.667194 18 C 6.671942 4.391125 4.280199 3.673764 4.351440 19 C 10.336914 8.958748 8.936022 8.923496 9.275010 20 C 7.371758 5.364806 5.292376 4.938435 5.488190 21 C 8.350912 6.398434 6.529360 6.144771 6.774790 22 C 9.221248 7.474574 7.595025 7.342048 7.890837 23 C 9.219823 7.666272 7.631697 7.541352 7.940101 24 C 8.340983 6.828380 6.606687 6.600967 6.881491 25 C 7.374154 5.635037 5.354011 5.240922 5.571447 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715945 3.580502 2.535355 3.621630 3.665336 28 C 4.381831 4.716009 3.805715 4.764998 4.657185 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384548 4.384826 3.844026 4.417014 4.640886 31 C 3.694736 3.103788 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221411 6.626501 7.627089 33 H 1.080455 2.865655 3.583175 4.880841 5.917542 34 H 4.342244 2.648815 1.931197 2.502540 3.100598 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155216 5.767152 5.886469 4.952469 5.664049 37 H 8.594201 6.547910 6.815866 6.306814 7.048574 38 H 10.055263 8.333156 8.554511 8.271948 8.869207 39 H 8.588071 7.286026 6.949581 7.077633 7.224009 40 H 6.829299 5.151204 4.640684 4.617640 4.799013 41 H 3.990298 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119874 5.430001 6.168893 6.061749 43 H 5.036891 5.061328 4.689296 5.087905 5.351958 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089483 2.177269 2.732129 4.177778 46 H 6.056035 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501373 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418333 25 C 4.158851 3.753458 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767532 10.307001 6.776828 27 C 4.879857 7.248540 6.572461 10.556404 7.393288 28 C 6.129545 8.535115 7.920947 11.893994 8.770884 29 C 6.575778 8.987952 8.559431 12.933110 9.559751 30 C 5.868210 8.213341 7.964282 12.739842 9.098862 31 C 4.528699 6.855392 6.612104 11.493216 7.768670 32 H 6.751821 7.928882 7.026119 8.816108 7.098802 33 H 5.744775 7.656024 7.228761 11.259743 8.076929 34 H 2.467274 4.218271 3.204007 7.109718 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821442 2.743454 2.723895 4.582592 2.157505 38 H 6.860562 5.068653 4.645479 2.670945 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779631 4.020334 2.684835 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804182 6.939062 42 H 7.639336 10.053447 9.635280 13.952137 10.629982 43 H 6.507178 8.765582 8.657459 13.625011 9.866910 44 H 3.397379 5.168233 5.019734 9.875371 6.133306 45 H 2.561048 3.946381 3.543879 8.121171 4.481846 46 H 2.769888 4.798004 4.201682 8.595248 5.103350 47 H 2.685932 4.466490 4.389509 9.436531 5.581855 48 H 3.436698 5.699863 5.407987 10.257085 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040440 9.082087 9.041514 7.941098 6.731924 27 C 8.716764 9.626855 9.388704 8.175451 7.089951 28 C 10.096933 11.008841 10.748986 9.515170 8.452081 29 C 10.847941 11.858878 11.725693 10.547477 9.403880 30 C 10.320637 11.430080 11.458568 10.375108 9.144415 31 C 8.965920 10.097686 10.184761 9.151954 7.891102 32 H 7.860064 8.297117 8.026015 7.273461 6.779135 33 H 9.084943 10.039343 10.093012 9.195341 8.148816 34 H 5.125484 6.013233 5.855767 4.742180 3.559123 35 H 6.797683 8.066532 8.396160 7.543704 6.170772 36 H 2.929163 4.245971 5.260099 5.269070 4.273407 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281437 9.077262 8.707457 7.441549 6.456949 42 H 11.924976 12.925344 12.764092 11.565616 10.443218 43 H 11.041012 12.202595 12.315043 11.278555 10.015400 44 H 7.088266 8.241824 8.554311 7.783744 6.553592 45 H 5.413148 6.510374 6.809730 6.096591 4.911543 46 H 6.457076 7.444772 7.323642 6.168417 4.938039 47 H 6.777606 7.933578 8.086892 7.122834 5.810627 48 H 7.837587 8.941635 8.944118 7.835841 6.553237 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481407 7.248882 7.254954 33 H 3.143348 3.631255 4.037482 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089580 36 H 7.308623 8.323801 9.604948 10.027234 9.208442 37 H 8.336635 9.153020 10.518431 11.155117 10.503792 38 H 10.057338 10.647574 12.031151 12.851037 12.375837 39 H 8.167627 8.218686 9.506743 10.632023 10.600650 40 H 5.917637 6.159608 7.500062 8.501827 8.334714 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319375 3.650648 4.732868 5.439522 5.223035 47 H 4.010416 4.727008 5.639302 5.963913 5.412877 48 H 2.673590 3.195732 3.931866 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953905 4.925416 0.000000 35 H 2.823177 7.125535 4.807305 3.501508 0.000000 36 H 7.853482 8.734421 8.586574 5.257768 5.208230 37 H 9.127816 8.318655 9.264337 5.652883 6.806456 38 H 11.028340 9.047116 10.877855 7.035100 8.933793 39 H 9.452490 7.325513 9.465668 5.025016 8.083109 40 H 7.139385 6.424962 7.563192 2.775664 5.630865 41 H 3.363095 5.297704 4.176870 3.177367 4.518860 42 H 3.383894 8.033411 4.818169 6.932242 6.048317 43 H 2.131928 8.044217 4.130806 6.555810 4.557421 44 H 2.788377 5.156167 2.700324 3.637927 2.575058 45 H 4.093895 4.587229 3.794582 2.552582 3.023264 46 H 4.244823 7.389573 6.232605 2.674053 3.059627 47 H 4.434445 8.579525 6.846442 3.908770 2.518377 48 H 3.076385 7.890700 5.746283 3.772770 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317594 0.000000 38 H 4.709908 2.457952 0.000000 39 H 6.280783 4.949934 4.294679 0.000000 40 H 4.741735 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829071 10.120214 7.382089 5.480910 42 H 11.088649 12.237500 13.922600 11.609495 9.521053 43 H 9.711302 11.139983 13.116312 11.557282 9.248420 44 H 6.063989 7.097057 9.046782 8.298591 6.114200 45 H 4.854866 5.511866 7.326668 6.668321 4.602397 46 H 5.806277 6.889209 8.469993 6.394345 4.056832 47 H 5.354094 6.961473 8.863547 7.541155 5.151300 48 H 6.693231 8.111952 9.929907 8.103370 5.716803 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491638 6.394383 6.056854 4.763876 4.403370 47 H 4.895422 6.878318 5.991854 4.922464 4.823799 48 H 3.557340 5.139908 4.555425 4.423388 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936042308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2624 2509. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000000439 -0.000000403 2 9 0.000000034 0.000000122 -0.000000001 3 9 0.000000623 0.000000835 0.000000353 4 8 0.000000223 0.000000188 0.000000062 5 7 -0.000000371 0.000000152 0.000000400 6 7 -0.000000190 0.000000035 0.000000573 7 7 -0.000000248 0.000000226 0.000000891 8 7 -0.000000119 -0.000000109 -0.000000493 9 7 -0.000000507 -0.000000414 -0.000000164 10 6 -0.000000289 0.000000414 0.000000597 11 6 -0.000000112 0.000000238 0.000000567 12 6 -0.000000097 -0.000000031 0.000000133 13 6 -0.000000020 0.000000065 0.000000122 14 6 0.000000153 0.000000008 -0.000000227 15 6 0.000000329 0.000000086 -0.000000359 16 6 0.000000258 -0.000000344 -0.000000138 17 6 -0.000000390 -0.000000484 -0.000000428 18 6 -0.000000164 -0.000000322 -0.000000508 19 6 -0.000000237 -0.000000506 -0.000000027 20 6 -0.000000220 -0.000000412 -0.000000122 21 6 -0.000000341 -0.000000620 -0.000000140 22 6 -0.000000499 -0.000000539 -0.000000310 23 6 -0.000000364 -0.000000421 -0.000000121 24 6 -0.000000107 -0.000000292 -0.000000127 25 6 0.000000017 -0.000000256 -0.000000321 26 6 0.000000223 0.000000289 0.000000166 27 6 0.000000454 0.000000468 0.000000127 28 6 0.000000352 0.000000751 0.000000240 29 6 0.000000493 0.000000601 0.000000279 30 6 0.000000423 0.000000414 0.000000116 31 6 0.000000272 0.000000336 -0.000000090 32 1 -0.000000424 0.000000245 0.000000842 33 1 -0.000000156 0.000000311 0.000000541 34 1 0.000000063 0.000000069 0.000000012 35 1 0.000000109 -0.000000082 -0.000000247 36 1 -0.000000292 -0.000000684 -0.000000568 37 1 -0.000000425 -0.000000729 -0.000000381 38 1 -0.000000545 -0.000000738 -0.000000297 39 1 -0.000000034 -0.000000134 -0.000000092 40 1 0.000000036 -0.000000097 -0.000000173 41 1 0.000000381 0.000000506 0.000000252 42 1 0.000000571 0.000000760 0.000000328 43 1 0.000000350 0.000000408 0.000000130 44 1 -0.000000171 -0.000000036 0.000000158 45 1 -0.000000246 -0.000000147 0.000000121 46 1 0.000000436 0.000000140 -0.000000334 47 1 0.000000434 -0.000000019 -0.000000567 48 1 0.000000483 0.000000189 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 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 0.000000238 RMS 0.000000049 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= -2.00D-11 DEPred=-1.03D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.85550316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85349 0.14651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65492 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 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0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.442726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928280 6.666803 2 9 0 -2.010749 10.807660 2.820748 3 9 0 2.349038 9.406378 -0.071937 4 8 0 1.087321 8.425786 4.448305 5 7 0 1.127510 11.186793 5.096721 6 7 0 2.119143 10.907707 5.972505 7 7 0 2.735296 12.582039 4.589414 8 7 0 -0.487342 7.382541 6.488937 9 7 0 3.761450 4.252670 11.999746 10 6 0 3.055850 11.767549 5.628264 11 6 0 1.517445 12.184118 4.282645 12 6 0 -0.104816 10.428554 5.106723 13 6 0 -0.056362 9.192573 4.169300 14 6 0 -1.346824 8.332245 4.367482 15 6 0 -1.354396 7.107828 3.441630 16 6 0 -1.471164 7.876922 5.798359 17 6 0 -2.190551 7.235664 8.031534 18 6 0 -0.870972 7.018652 7.765212 19 6 0 2.981959 4.723756 11.286241 20 6 0 0.123617 6.437368 8.684354 21 6 0 -0.112441 6.380400 10.061761 22 6 0 0.818415 5.817863 10.916932 23 6 0 2.013406 5.306386 10.402795 24 6 0 2.264275 5.366596 9.029845 25 6 0 1.324645 5.928312 8.182140 26 6 0 0.058727 9.653789 2.719805 27 6 0 1.168872 9.310360 1.952781 28 6 0 1.266873 9.753466 0.645394 29 6 0 0.295535 10.538313 0.050609 30 6 0 -0.817124 10.888794 0.804689 31 6 0 -0.912046 10.444199 2.109784 32 1 0 4.002368 11.814611 6.147878 33 1 0 0.888596 12.583493 3.500065 34 1 0 0.945327 8.005939 5.317361 35 1 0 -2.208097 8.961246 4.132514 36 1 0 -2.740491 7.011578 8.932619 37 1 0 -1.024786 6.794719 10.475527 38 1 0 0.629674 5.779534 11.983403 39 1 0 3.192106 4.971289 8.633037 40 1 0 1.514366 5.970704 7.116900 41 1 0 1.950871 8.701035 2.384550 42 1 0 0.412454 10.864227 -0.975668 43 1 0 -1.611964 11.500782 0.395473 44 1 0 -0.927157 11.085594 4.823350 45 1 0 -0.254349 10.104962 6.136239 46 1 0 -0.464681 6.500669 3.615425 47 1 0 -2.238517 6.494260 3.627265 48 1 0 -1.365785 7.414809 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654314 4.233238 4.794381 0.000000 5 N 5.468502 3.895185 5.601521 2.836410 0.000000 6 N 5.941210 5.196113 6.232345 3.089948 1.352118 7 N 7.652958 5.366707 5.653513 4.473273 2.188389 8 N 2.551934 5.244789 7.428730 2.780665 4.361002 9 N 9.344257 12.670445 13.201559 9.032724 10.132692 10 C 7.223314 5.871453 6.210234 4.053985 2.082861 11 C 6.630869 4.059549 5.231613 3.786491 1.345149 12 C 4.113001 3.000331 5.821063 2.421938 1.446947 13 C 4.043254 2.871712 4.880549 1.404926 2.497714 14 C 2.845593 2.993470 5.875508 2.437282 3.847410 15 C 3.701031 3.808549 5.598563 2.951676 5.053428 16 C 1.736377 4.212666 7.168931 2.944443 4.266222 17 C 1.719250 6.320109 9.538665 5.000036 5.935830 18 C 2.540900 6.332725 8.802875 4.100830 5.337431 19 C 8.190254 11.558789 12.301860 8.003252 9.138927 20 C 3.985956 7.618192 9.510003 4.777723 6.036220 21 C 4.702078 8.696923 10.858512 6.093761 7.020720 22 C 6.074455 9.922220 11.660853 6.979735 7.924380 23 C 6.760551 10.195356 11.253560 6.785591 7.969845 24 C 6.291623 9.296984 9.958387 5.633327 7.115926 25 C 4.977297 7.979813 9.015327 4.498357 6.100025 26 C 5.268104 2.371569 3.619470 2.356631 3.023596 27 C 6.426087 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032010 4.678479 29 C 7.827861 3.614576 2.348014 4.942614 5.155187 30 C 6.912355 2.344316 3.604249 4.792626 4.721435 31 C 5.598880 1.358205 4.058528 3.679693 3.692293 32 H 8.002560 6.945597 6.871621 4.782278 3.124723 33 H 6.827737 3.467168 4.998615 4.269096 2.134750 34 H 4.145752 4.777144 5.742488 0.975546 3.193698 35 H 2.841844 2.273526 6.216352 3.353538 4.124200 36 H 2.455348 7.231717 10.616987 6.063101 6.863524 37 H 4.426096 8.698934 11.377717 6.591568 7.270092 38 H 6.772664 10.779988 12.705961 7.999361 8.769988 39 H 7.115429 9.742466 9.805986 5.820279 7.443157 40 H 4.917224 7.367463 8.011237 3.651190 5.606993 41 H 6.571763 4.508057 2.586576 2.254011 3.769986 42 H 8.859710 4.504208 2.586969 5.985059 6.122848 43 H 7.344874 2.553704 4.504946 5.759096 5.450233 44 H 4.189994 2.293869 6.125117 3.357583 2.075242 45 H 3.523539 3.817225 6.768094 2.732916 2.039728 46 H 4.200606 4.644568 5.473281 2.609305 5.166147 47 H 3.440345 4.394061 6.573447 3.932696 5.958969 48 H 4.593713 3.479813 4.883603 3.355281 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405338 0.000000 9 N 9.127668 11.195731 7.630029 0.000000 10 C 1.317289 1.358439 5.702917 9.877604 0.000000 11 C 2.201565 1.317425 5.651728 11.291460 2.085883 12 C 2.434166 3.601575 3.366754 10.030120 3.471991 13 C 3.305458 4.411159 2.973663 10.014699 4.294757 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928922 3.180146 10.371362 6.778247 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024696 8.043374 2.302629 7.750566 7.337466 18 C 5.222962 7.351335 1.381473 6.858663 6.522154 19 C 8.198872 10.327678 6.489940 1.156987 9.035108 20 C 5.596444 7.832393 2.467079 5.385031 6.807974 21 C 6.496037 8.747371 3.729600 4.825977 7.662593 22 C 7.214275 9.458646 4.874460 3.504821 8.268911 23 C 7.142371 9.340859 5.087480 2.591568 8.101202 24 C 6.330270 8.485394 4.253429 3.507516 7.291746 25 C 5.505279 7.692184 2.874895 4.829069 6.604244 26 C 4.049405 4.385671 4.434310 11.357796 4.680797 27 C 4.428624 4.484351 5.199638 11.543101 4.807040 28 C 5.516951 5.070738 6.545651 12.860908 5.664447 29 C 6.207322 5.543464 7.212756 13.939288 6.343547 30 C 5.943765 5.459937 6.686796 13.796042 6.248121 31 C 4.931892 4.901227 5.360139 12.569325 5.465816 32 H 2.097562 2.150169 6.317995 9.564797 1.080791 33 H 3.230396 2.144058 6.154384 12.243384 3.145152 34 H 3.198017 4.967351 1.952884 8.165283 4.324428 35 H 5.089134 6.144594 3.317534 10.940727 6.149938 36 H 6.896241 8.937432 3.344530 7.700265 8.193631 37 H 6.861353 9.070700 4.065376 5.629681 8.054600 38 H 8.040372 10.265417 5.831511 3.484193 9.062585 39 H 6.593235 8.630357 4.893837 3.489311 7.432118 40 H 5.103861 7.182520 2.528727 5.642979 6.180261 41 H 4.215583 4.531991 4.952706 10.747936 4.598496 42 H 7.154843 6.270296 8.285656 14.942885 7.170457 43 H 6.736184 6.136524 7.440092 14.699246 7.017247 44 H 3.260697 3.963286 4.084142 10.962324 4.120351 45 H 2.510911 4.179300 2.755041 9.206338 3.738937 46 H 5.626185 6.940574 3.005874 9.654559 6.647231 47 H 6.630827 7.919950 3.470565 10.541478 7.735755 48 H 6.094847 6.952464 4.187732 11.337917 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975919 2.527140 1.506715 2.481796 17 C 7.231224 4.806178 4.827122 3.916586 4.667196 18 C 6.671945 4.391126 4.280199 3.673763 4.351438 19 C 10.336931 8.958757 8.936026 8.923496 9.275004 20 C 7.371766 5.364810 5.292377 4.938435 5.488187 21 C 8.350919 6.398438 6.529361 6.144772 6.774787 22 C 9.221258 7.474580 7.595027 7.342048 7.890834 23 C 9.219838 7.666280 7.631701 7.541352 7.940095 24 C 8.341000 6.828390 6.606691 6.600966 6.881484 25 C 7.374167 5.635044 5.354014 5.240922 5.571441 26 C 3.312536 2.514833 1.525451 2.537103 2.999977 27 C 3.715946 3.580501 2.535355 3.621631 3.665337 28 C 4.381832 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073127 4.347236 5.118541 5.097992 30 C 4.384547 4.384827 3.844026 4.417015 4.640886 31 C 3.694735 3.103789 2.557414 3.121951 3.619510 32 H 3.128973 4.458040 5.221412 6.626502 7.627090 33 H 1.080455 2.865655 3.583177 4.880842 5.917544 34 H 4.342250 2.648817 1.931197 2.502539 3.100596 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155210 5.767147 5.886467 4.952469 5.664052 37 H 8.594204 6.547911 6.815867 6.306814 7.048573 38 H 10.055273 8.333162 8.554512 8.271949 8.869204 39 H 8.588090 7.286036 6.949585 7.077632 7.224001 40 H 6.829314 5.151212 4.640687 4.617639 4.799006 41 H 3.990300 3.823663 2.730554 3.865594 3.818444 42 H 5.532899 6.119874 5.430001 6.168893 6.061750 43 H 5.036890 5.061328 4.689296 5.087905 5.351958 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177778 46 H 6.056038 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158850 3.753459 2.486645 3.719286 1.397793 26 C 3.869796 6.254682 5.767532 10.307004 6.776829 27 C 4.879857 7.248539 6.572461 10.556405 7.393288 28 C 6.129545 8.535114 7.920947 11.893995 8.770884 29 C 6.575779 8.987952 8.559431 12.933111 9.559752 30 C 5.868210 8.213340 7.964282 12.739845 9.098863 31 C 4.528699 6.855391 6.612104 11.493219 7.768671 32 H 6.751823 7.928881 7.026125 8.816135 7.098814 33 H 5.744774 7.656019 7.228762 11.259758 8.076936 34 H 2.467273 4.218269 3.204006 7.109720 3.804243 35 H 2.119875 4.263836 4.331059 9.801470 5.703165 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821442 2.743454 2.723896 4.582592 2.157505 38 H 6.860562 5.068653 4.645480 2.670945 3.401847 39 H 6.182571 5.870451 4.631784 2.672999 3.401125 40 H 3.779630 4.020335 2.684836 4.592615 2.146828 41 H 4.903426 7.154517 6.304343 9.804182 6.939061 42 H 7.639336 10.053447 9.635280 13.952138 10.629983 43 H 6.507178 8.765581 8.657460 13.625015 9.866911 44 H 3.397377 5.168227 5.019734 9.875380 6.133310 45 H 2.561048 3.946377 3.543880 8.121181 4.481851 46 H 2.769888 4.798006 4.201680 8.595240 5.103345 47 H 2.685933 4.466494 4.389507 9.436523 5.581851 48 H 3.436699 5.699865 5.407986 10.257079 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040441 9.082089 9.041517 7.941101 6.731926 27 C 8.716764 9.626855 9.388705 8.175452 7.089952 28 C 10.096933 11.008840 10.748986 9.515170 8.452081 29 C 10.847942 11.858879 11.725694 10.547478 9.403881 30 C 10.320639 11.430083 11.458570 10.375110 9.144416 31 C 8.965922 10.097689 10.184764 9.151957 7.891104 32 H 7.860075 8.297133 8.026038 7.273486 6.779155 33 H 9.084948 10.039351 10.093025 9.195356 8.148828 34 H 5.125484 6.013234 5.855769 4.742183 3.559126 35 H 6.797684 8.066533 8.396161 7.543705 6.170772 36 H 2.929163 4.245971 5.260099 5.269071 4.273408 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141651 1.082833 41 H 8.281436 9.077261 8.707457 7.441550 6.456950 42 H 11.924976 12.925344 12.764093 11.565617 10.443218 43 H 11.041014 12.202598 12.315046 11.278557 10.015402 44 H 7.088270 8.241830 8.554319 7.783752 6.553598 45 H 5.413152 6.510381 6.809739 6.096601 4.911551 46 H 6.457072 7.444767 7.323634 6.168409 4.938032 47 H 6.777603 7.933573 8.086885 7.122825 5.810620 48 H 7.837585 8.941632 8.944112 7.835834 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481402 7.248877 7.254950 33 H 3.143351 3.631259 4.037486 4.053791 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041553 4.089581 36 H 7.308622 8.323800 9.604947 10.027233 9.208441 37 H 8.336636 9.153019 10.518431 11.155117 10.503793 38 H 10.057339 10.647574 12.031151 12.851039 12.375840 39 H 8.167630 8.218687 9.506744 10.632025 10.600652 40 H 5.917638 6.159609 7.500062 8.501827 8.334715 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708506 6.125770 5.418167 46 H 3.319376 3.650650 4.732869 5.439523 5.223035 47 H 4.010416 4.727009 5.639304 5.963913 5.412876 48 H 2.673590 3.195734 3.931868 4.243830 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953911 4.925421 0.000000 35 H 2.823178 7.125536 4.807304 3.501508 0.000000 36 H 7.853481 8.734418 8.586567 5.257766 5.208230 37 H 9.127818 8.318662 9.264339 5.652882 6.806458 38 H 11.028343 9.047131 10.877863 7.035100 8.933795 39 H 9.452493 7.325544 9.465685 5.025020 8.083109 40 H 7.139387 6.424983 7.563204 2.775667 5.630864 41 H 3.363095 5.297700 4.176875 3.177366 4.518860 42 H 3.383894 8.033406 4.818171 6.932242 6.048318 43 H 2.131928 8.044214 4.130806 6.555810 4.557421 44 H 2.788378 5.156167 2.700322 3.637928 2.575057 45 H 4.093896 4.587229 3.794581 2.552583 3.023265 46 H 4.244823 7.389575 6.232608 2.674050 3.059627 47 H 4.434444 8.579526 6.846442 3.908768 2.518377 48 H 3.076385 7.890700 5.746285 3.772768 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317593 0.000000 38 H 4.709907 2.457952 0.000000 39 H 6.280783 4.949934 4.294679 0.000000 40 H 4.741736 4.290299 4.949957 2.472309 0.000000 41 H 8.230452 8.829070 10.120213 7.382090 5.480911 42 H 11.088648 12.237500 13.922601 11.609496 9.521052 43 H 9.711301 11.139985 13.116315 11.557284 9.248421 44 H 6.063982 7.097059 9.046787 8.298601 6.114206 45 H 4.854860 5.511868 7.326674 6.668332 4.602405 46 H 5.806280 6.889207 8.469988 6.394335 4.056823 47 H 5.354099 6.961473 8.863543 7.541145 5.151291 48 H 6.693234 8.111951 9.929904 8.103362 5.716796 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499715 0.000000 45 H 4.572655 7.183337 6.061999 1.771437 0.000000 46 H 3.491641 6.394384 6.056854 4.763875 4.403370 47 H 4.895424 6.878318 5.991854 4.922462 4.823800 48 H 3.557342 5.139909 4.555424 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724194 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933530581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000008 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000451 -0.000000515 2 9 0.000000147 0.000000101 -0.000000053 3 9 0.000000639 0.000000820 0.000000315 4 8 0.000000204 0.000000171 0.000000074 5 7 -0.000000249 0.000000246 0.000000414 6 7 -0.000000203 0.000000093 0.000000570 7 7 -0.000000228 0.000000271 0.000000738 8 7 -0.000000052 -0.000000176 -0.000000158 9 7 -0.000000339 -0.000000486 -0.000000016 10 6 -0.000000326 0.000000239 0.000000742 11 6 -0.000000304 0.000000189 0.000000556 12 6 -0.000000126 -0.000000022 0.000000114 13 6 -0.000000008 0.000000144 0.000000036 14 6 0.000000200 0.000000055 -0.000000228 15 6 0.000000305 0.000000068 -0.000000371 16 6 -0.000000032 -0.000000201 -0.000000382 17 6 -0.000000061 -0.000000574 -0.000000571 18 6 -0.000000134 -0.000000467 -0.000000090 19 6 -0.000000525 -0.000000346 -0.000000272 20 6 -0.000000203 -0.000000380 -0.000000396 21 6 -0.000000392 -0.000000632 -0.000000368 22 6 -0.000000400 -0.000000640 -0.000000263 23 6 -0.000000225 -0.000000472 -0.000000178 24 6 -0.000000200 -0.000000192 -0.000000117 25 6 -0.000000069 -0.000000204 -0.000000109 26 6 0.000000285 0.000000279 0.000000073 27 6 0.000000351 0.000000463 0.000000248 28 6 0.000000468 0.000000646 0.000000335 29 6 0.000000509 0.000000647 0.000000157 30 6 0.000000317 0.000000472 0.000000180 31 6 0.000000197 0.000000288 0.000000123 32 1 -0.000000371 0.000000255 0.000000849 33 1 -0.000000111 0.000000306 0.000000569 34 1 0.000000082 0.000000078 -0.000000005 35 1 0.000000123 -0.000000079 -0.000000240 36 1 -0.000000287 -0.000000692 -0.000000573 37 1 -0.000000478 -0.000000745 -0.000000345 38 1 -0.000000576 -0.000000756 -0.000000276 39 1 -0.000000061 -0.000000074 -0.000000066 40 1 0.000000058 -0.000000080 -0.000000125 41 1 0.000000345 0.000000522 0.000000212 42 1 0.000000577 0.000000778 0.000000274 43 1 0.000000336 0.000000435 0.000000115 44 1 -0.000000160 -0.000000060 0.000000161 45 1 -0.000000233 -0.000000140 0.000000107 46 1 0.000000439 0.000000141 -0.000000335 47 1 0.000000437 -0.000000022 -0.000000565 48 1 0.000000484 0.000000186 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000263 RMS 0.000000056 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= 1.46D-11 DEPred=-2.44D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.20675037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 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-0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00388 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.449685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928257 6.666800 2 9 0 -2.010739 10.807689 2.820755 3 9 0 2.349016 9.406338 -0.071946 4 8 0 1.087307 8.425771 4.448299 5 7 0 1.127535 11.186775 5.096721 6 7 0 2.119173 10.907670 5.972495 7 7 0 2.735348 12.581980 4.589390 8 7 0 -0.487354 7.382558 6.488944 9 7 0 3.761477 4.252733 11.999751 10 6 0 3.055895 11.767490 5.628241 11 6 0 1.517485 12.184085 4.282635 12 6 0 -0.104801 10.428553 5.106727 13 6 0 -0.056369 9.192572 4.169302 14 6 0 -1.346840 8.332263 4.367490 15 6 0 -1.354438 7.107848 3.441634 16 6 0 -1.471178 7.876931 5.798366 17 6 0 -2.190569 7.235640 8.031529 18 6 0 -0.870985 7.018648 7.765215 19 6 0 2.981979 4.723807 11.286246 20 6 0 0.123610 6.437374 8.684356 21 6 0 -0.112504 6.380284 10.061750 22 6 0 0.818361 5.817762 10.916920 23 6 0 2.013418 5.306421 10.402800 24 6 0 2.264341 5.366751 9.029866 25 6 0 1.324702 5.928451 8.182159 26 6 0 0.058720 9.653787 2.719806 27 6 0 1.168857 9.310340 1.952779 28 6 0 1.266860 9.753444 0.645391 29 6 0 0.295532 10.538306 0.050609 30 6 0 -0.817118 10.888805 0.804693 31 6 0 -0.912043 10.444212 2.109789 32 1 0 4.002420 11.814532 6.147844 33 1 0 0.888638 12.583473 3.500061 34 1 0 0.945316 8.005933 5.317359 35 1 0 -2.208107 8.961276 4.132533 36 1 0 -2.740514 7.011544 8.932608 37 1 0 -1.024901 6.794492 10.475508 38 1 0 0.629574 5.779338 11.983380 39 1 0 3.192222 4.971551 8.633068 40 1 0 1.514469 5.970934 7.116932 41 1 0 1.950849 8.701005 2.384545 42 1 0 0.412452 10.864217 -0.975669 43 1 0 -1.611952 11.500805 0.395481 44 1 0 -0.927134 11.085605 4.823357 45 1 0 -0.254336 10.104961 6.136242 46 1 0 -0.464724 6.500682 3.615415 47 1 0 -2.238560 6.494285 3.627282 48 1 0 -1.365841 7.414830 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900090 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654323 4.233241 4.794375 0.000000 5 N 5.468538 3.895188 5.601525 2.836409 0.000000 6 N 5.941247 5.196117 6.232342 3.089942 1.352119 7 N 7.652997 5.366705 5.653495 4.473256 2.188389 8 N 2.551934 5.244792 7.428725 2.780662 4.360988 9 N 9.344262 12.670434 13.201536 9.032710 10.132641 10 C 7.223352 5.871454 6.210221 4.053972 2.082862 11 C 6.630906 4.059548 5.231606 3.786479 1.345148 12 C 4.113037 3.000335 5.821065 2.421939 1.446946 13 C 4.043268 2.871715 4.880548 1.404927 2.497715 14 C 2.845592 2.993474 5.875507 2.437283 3.847409 15 C 3.701006 3.808549 5.598560 2.951680 5.053429 16 C 1.736378 4.212676 7.168928 2.944444 4.266226 17 C 1.719250 6.320130 9.538661 5.000042 5.935855 18 C 2.540902 6.332737 8.802872 4.100833 5.337436 19 C 8.190260 11.558780 12.301839 8.003239 9.138880 20 C 3.985959 7.618197 9.509994 4.777720 6.036207 21 C 4.702077 8.696966 10.858539 6.093799 7.020795 22 C 6.074455 9.922252 11.660873 6.979763 7.924431 23 C 6.760557 10.195352 11.253543 6.785581 7.969807 24 C 6.291632 9.296945 9.958333 5.633273 7.115802 25 C 4.977306 7.979774 9.015274 4.498296 6.099899 26 C 5.268116 2.371570 3.619470 2.356629 3.023598 27 C 6.426091 3.620120 2.345527 2.648912 3.661569 28 C 7.587673 4.072628 1.343918 4.032005 4.678482 29 C 7.827872 3.614576 2.348014 4.942610 5.155191 30 C 6.912372 2.344316 3.604249 4.792624 4.721438 31 C 5.598899 1.358205 4.058528 3.679692 3.692295 32 H 8.002599 6.945599 6.871603 4.782264 3.124725 33 H 6.827776 3.467168 4.998612 4.269088 2.134751 34 H 4.145761 4.777147 5.742483 0.975546 3.193688 35 H 2.841846 2.273534 6.216357 3.353539 4.124198 36 H 2.455345 7.231738 10.616983 6.063108 6.863555 37 H 4.426094 8.699016 11.377778 6.591642 7.270246 38 H 6.772662 10.780040 12.706002 7.999410 8.770086 39 H 7.115439 9.742398 9.805896 5.820189 7.442963 40 H 4.917240 7.367390 8.011144 3.651067 5.606779 41 H 6.571763 4.508057 2.586577 2.254005 3.769986 42 H 8.859719 4.504207 2.586969 5.985055 6.122852 43 H 7.344894 2.553702 4.504947 5.759095 5.450235 44 H 4.190036 2.293873 6.125120 3.357583 2.075242 45 H 3.523577 3.817229 6.768095 2.732918 2.039729 46 H 4.200586 4.644562 5.473262 2.609303 5.166142 47 H 3.440303 4.394069 6.573446 3.932696 5.958969 48 H 4.593689 3.479810 4.883610 3.355294 5.267491 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405318 0.000000 9 N 9.127604 11.195657 7.630030 0.000000 10 C 1.317289 1.358439 5.702898 9.877527 0.000000 11 C 2.201565 1.317425 5.651711 11.291400 2.085884 12 C 2.434167 3.601574 3.366743 10.030087 3.471992 13 C 3.305457 4.411150 2.973658 10.014684 4.294751 14 C 4.606735 5.896915 2.478149 10.049322 5.724889 15 C 5.736713 6.928912 3.180157 10.371386 6.778241 16 C 4.701736 6.426039 1.299697 8.886656 5.971581 17 C 6.024724 8.043403 2.302628 7.750573 7.337495 18 C 5.222966 7.351337 1.381474 6.858666 6.522157 19 C 8.198813 10.327613 6.489941 1.156987 9.035040 20 C 5.596428 7.832376 2.467080 5.385033 6.807956 21 C 6.496122 8.747458 3.729612 4.825977 7.662684 22 C 7.214334 9.458706 4.874469 3.504821 8.268975 23 C 7.142323 9.340807 5.087482 2.591567 8.101147 24 C 6.330116 8.485234 4.253421 3.507516 7.291575 25 C 5.505126 7.692032 2.874883 4.829069 6.604081 26 C 4.049404 4.385658 4.434307 11.357780 4.680789 27 C 4.428621 4.484333 5.199632 11.543081 4.807028 28 C 5.516948 5.070720 6.545646 12.860888 5.664435 29 C 6.207321 5.543451 7.212754 13.939269 6.343539 30 C 5.943765 5.459926 6.686795 13.796026 6.248115 31 C 4.931892 4.901218 5.360139 12.569310 5.465812 32 H 2.097562 2.150169 6.317976 9.564710 1.080792 33 H 3.230397 2.144057 6.154372 12.243332 3.145152 34 H 3.198003 4.967329 1.952883 8.165270 4.324408 35 H 5.089131 6.144588 3.317531 10.940723 6.149934 36 H 6.896276 8.937470 3.344529 7.700279 8.193669 37 H 6.861527 9.070881 4.065399 5.629677 8.054787 38 H 8.040487 10.265540 5.831523 3.484194 9.062714 39 H 6.592996 8.630104 4.893823 3.489313 7.431848 40 H 5.103603 7.182266 2.528705 5.642976 6.179988 41 H 4.215577 4.531970 4.952699 10.747915 4.598480 42 H 7.154843 6.270282 8.285654 14.942865 7.170448 43 H 6.736185 6.136516 7.440092 14.699230 7.017243 44 H 3.260700 3.963289 4.084133 10.962292 4.120355 45 H 2.510916 4.179305 2.755027 9.206306 3.738943 46 H 5.626179 6.940553 3.005892 9.654592 6.647216 47 H 6.630824 7.919940 3.470571 10.541501 7.735747 48 H 6.094855 6.952460 4.187744 11.337944 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382160 1.552018 0.000000 14 C 4.800844 2.546285 1.563563 0.000000 15 C 5.892657 3.919337 2.561359 1.535076 0.000000 16 C 5.457209 2.975924 2.527142 1.506716 2.481794 17 C 7.231250 4.806203 4.827131 3.916585 4.667181 18 C 6.671948 4.391132 4.280202 3.673765 4.351440 19 C 10.336878 8.958727 8.936012 8.923497 9.275026 20 C 7.371752 5.364803 5.292374 4.938437 5.488196 21 C 8.350996 6.398499 6.529399 6.144786 6.774783 22 C 9.221311 7.474622 7.595054 7.342060 7.890835 23 C 9.219796 7.666256 7.631690 7.541354 7.940115 24 C 8.340865 6.828301 6.606639 6.600957 6.881520 25 C 7.374036 5.634951 5.353958 5.240911 5.571476 26 C 3.312528 2.514835 1.525452 2.537103 2.999976 27 C 3.715937 3.580502 2.535355 3.621630 3.665335 28 C 4.381824 4.716010 3.805714 4.764998 4.657183 29 C 4.702320 5.073130 4.347237 5.118543 5.097989 30 C 4.384542 4.384829 3.844027 4.417017 4.640884 31 C 3.694730 3.103792 2.557416 3.121954 3.619509 32 H 3.128973 4.458041 5.221405 6.626496 7.627082 33 H 1.080455 2.865655 3.583173 4.880839 5.917539 34 H 4.342233 2.648811 1.931196 2.502543 3.100608 35 H 4.928394 2.743328 2.164446 1.092082 2.154365 36 H 8.155243 5.767174 5.886476 4.952466 5.664033 37 H 8.594365 6.548037 6.815943 6.306843 7.048558 38 H 10.055378 8.333238 8.554560 8.271965 8.869197 39 H 8.587879 7.285899 6.949502 7.077615 7.224049 40 H 6.829092 5.151051 4.640583 4.617618 4.799064 41 H 3.990288 3.823662 2.730553 3.865591 3.818443 42 H 5.532894 6.119877 5.430002 6.168894 6.061747 43 H 5.036886 5.061331 4.689297 5.087907 5.351956 44 H 2.734082 1.090068 2.183940 2.822209 4.232528 45 H 3.301207 1.089484 2.177269 2.732126 4.177778 46 H 6.056022 4.216838 2.778456 2.167587 1.091074 47 H 6.849175 4.713825 3.512336 2.172840 1.092061 48 H 5.884250 4.246044 2.832840 2.175938 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432240 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607401 5.701692 0.000000 20 C 3.597862 2.533542 1.473743 4.228051 0.000000 21 C 4.718303 3.028496 2.501375 3.717409 1.398650 22 C 5.973421 4.403354 3.772170 2.452423 2.418872 23 C 6.320660 5.197915 4.267125 1.434582 2.793471 24 C 5.540550 4.933118 3.762762 2.453494 2.418335 25 C 4.158844 3.753474 2.486647 3.719286 1.397794 26 C 3.869798 6.254689 5.767534 10.306989 6.776826 27 C 4.879855 7.248540 6.572459 10.556387 7.393281 28 C 6.129544 8.535115 7.920946 11.893976 8.770878 29 C 6.575781 8.987958 8.559433 12.933095 9.559749 30 C 5.868216 8.213351 7.964288 12.739831 9.098863 31 C 4.528705 6.855404 6.612111 11.493207 7.768672 32 H 6.751823 7.928912 7.026128 8.816057 7.098795 33 H 5.744778 7.656046 7.228768 11.259711 8.076925 34 H 2.467276 4.218275 3.204010 7.109709 3.804241 35 H 2.119875 4.263835 4.331059 9.801466 5.703163 36 H 3.490498 1.079167 2.204086 6.596990 2.931639 37 H 4.821462 2.743434 2.723899 4.582588 2.157507 38 H 6.860572 5.068644 4.645480 2.670946 3.401848 39 H 6.182562 5.870468 4.631785 2.673000 3.401125 40 H 3.779620 4.020358 2.684840 4.592612 2.146829 41 H 4.903421 7.154513 6.304337 9.804162 6.939052 42 H 7.639339 10.053452 9.635282 13.952121 10.629979 43 H 6.507184 8.765595 8.657467 13.625001 9.866912 44 H 3.397384 5.168255 5.019742 9.875351 6.133304 45 H 2.561052 3.946405 3.543887 8.121151 4.481844 46 H 2.769889 4.797996 4.201687 8.595271 5.103362 47 H 2.685925 4.466464 4.389500 9.436543 5.581853 48 H 3.436698 5.699851 5.407989 10.257103 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040477 9.082115 9.041506 7.941051 6.731874 27 C 8.716795 9.626878 9.388691 8.175398 7.089897 28 C 10.096963 11.008863 10.748972 9.515118 8.452029 29 C 10.847976 11.858904 11.725682 10.547429 9.403832 30 C 10.320676 11.430110 11.458561 10.375064 9.144371 31 C 8.965961 10.097718 10.184756 9.151912 7.891058 32 H 7.860172 8.297203 8.025976 7.273297 6.778979 33 H 9.085021 10.039402 10.092989 9.195237 8.148712 34 H 5.125521 6.013260 5.855760 4.742132 3.559065 35 H 6.797697 8.066542 8.396159 7.543690 6.170756 36 H 2.929145 4.245964 5.260112 5.269097 4.273435 37 H 1.084082 2.132243 3.383936 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146301 40 H 3.389183 3.866256 3.389315 2.141649 1.082832 41 H 8.281463 9.077281 8.707441 7.441492 6.456891 42 H 11.925010 12.925369 12.764081 11.565568 10.443170 43 H 11.041052 12.202626 12.315037 11.278513 10.015359 44 H 7.088330 8.241871 8.554297 7.783670 6.553514 45 H 5.413219 6.510425 6.809715 6.096509 4.911453 46 H 6.457072 7.444774 7.323663 6.168458 4.938081 47 H 6.777572 7.933554 8.086902 7.122876 5.810673 48 H 7.837586 8.941638 8.944134 7.835869 6.553264 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654470 5.647887 6.481387 7.248866 7.254943 33 H 3.143346 3.631254 4.037482 4.053789 3.611996 34 H 3.201367 3.615501 4.998447 5.879948 5.637489 35 H 2.759325 4.034484 4.986290 5.041561 4.089589 36 H 7.308629 8.323801 9.604948 10.027239 9.208453 37 H 8.336709 9.153086 10.518497 11.155188 10.503868 38 H 10.057386 10.647617 12.031195 12.851085 12.375888 39 H 8.167548 8.218599 9.506656 10.631942 10.600574 40 H 5.917544 6.159509 7.499969 8.501742 8.334634 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164217 1.083401 44 H 2.728908 3.973030 4.903435 4.957175 4.024985 45 H 3.460289 4.489796 5.708507 6.125772 5.418169 46 H 3.319364 3.650633 4.732852 5.439507 5.223022 47 H 4.010419 4.727010 5.639305 5.963918 5.412884 48 H 2.673597 3.195743 3.931874 4.243833 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953890 4.925410 0.000000 35 H 2.823185 7.125531 4.807302 3.501509 0.000000 36 H 7.853494 8.734459 8.586600 5.257773 5.208227 37 H 9.127894 8.318860 9.264491 5.652951 6.806487 38 H 11.028392 9.047272 10.877962 7.035144 8.933809 39 H 9.452417 7.325241 9.465497 5.024937 8.083086 40 H 7.139304 6.424692 7.563008 2.775539 5.630839 41 H 3.363095 5.297681 4.176868 3.177360 4.518862 42 H 3.383894 8.033394 4.818169 6.932239 6.048326 43 H 2.131927 8.044208 4.130804 6.555809 4.557430 44 H 2.788381 5.156172 2.700324 3.637924 2.575053 45 H 4.093898 4.587237 3.794583 2.552578 3.023257 46 H 4.244812 7.389559 6.232595 2.674061 3.059627 47 H 4.434451 8.579517 6.846442 3.908773 2.518383 48 H 3.076386 7.890700 5.746286 3.772786 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.317538 0.000000 38 H 4.709887 2.457946 0.000000 39 H 6.280817 4.949932 4.294680 0.000000 40 H 4.741775 4.290301 4.949956 2.472305 0.000000 41 H 8.230448 8.829131 10.120253 7.381997 5.480802 42 H 11.088653 12.237570 13.922647 11.609414 9.520969 43 H 9.711315 11.140061 13.116364 11.557210 9.248345 44 H 6.064013 7.097184 9.046863 8.298473 6.114063 45 H 4.854891 5.512005 7.326754 6.668194 4.602239 46 H 5.806267 6.889195 8.469986 6.394399 4.056902 47 H 5.354063 6.961415 8.863505 7.541221 5.151387 48 H 6.693215 8.111945 9.929904 8.103407 5.716845 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955855 4.499717 0.000000 45 H 4.572654 7.183339 6.062000 1.771436 0.000000 46 H 3.491626 6.394367 6.056842 4.763871 4.403369 47 H 4.895422 6.878324 5.991862 4.922464 4.823796 48 H 3.557355 5.139911 4.555421 4.423389 4.740552 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771523 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): 0.2306991 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941799231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000045 -0.000025 0.000035 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2269 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000340 -0.000000430 -0.000000480 2 9 0.000000228 0.000000021 0.000000200 3 9 0.000000418 0.000000932 0.000000522 4 8 -0.000000323 0.000000229 0.000000195 5 7 0.000000439 -0.000000279 0.000000420 6 7 -0.000000803 0.000000128 0.000000514 7 7 -0.000000523 0.000000640 0.000000763 8 7 0.000000415 -0.000000343 0.000000205 9 7 -0.000000308 -0.000000478 0.000000009 10 6 -0.000000599 -0.000000107 0.000000515 11 6 0.000000443 0.000000813 0.000000561 12 6 -0.000000482 -0.000000049 0.000000511 13 6 0.000000865 0.000000162 -0.000000433 14 6 -0.000000160 -0.000000471 -0.000000292 15 6 0.000000980 0.000000188 -0.000000427 16 6 -0.000000290 -0.000000007 -0.000000472 17 6 -0.000000270 -0.000000814 -0.000000233 18 6 -0.000000252 -0.000000107 -0.000000741 19 6 -0.000000387 -0.000000508 -0.000000130 20 6 -0.000000134 -0.000000531 -0.000000022 21 6 -0.000000381 -0.000000373 -0.000000523 22 6 -0.000000145 -0.000000783 -0.000000148 23 6 -0.000000578 -0.000000243 -0.000000299 24 6 0.000000121 -0.000000326 -0.000000009 25 6 -0.000000549 -0.000000230 -0.000000117 26 6 -0.000000053 0.000000450 0.000000193 27 6 0.000000197 0.000000691 0.000000105 28 6 0.000000812 0.000000481 -0.000000040 29 6 0.000000381 0.000000716 0.000000514 30 6 0.000000347 0.000000462 -0.000000063 31 6 0.000000302 0.000000018 0.000000283 32 1 -0.000000466 0.000000256 0.000000830 33 1 -0.000000261 0.000000102 0.000000525 34 1 -0.000000019 0.000000016 0.000000189 35 1 0.000000184 -0.000000097 -0.000000410 36 1 -0.000000253 -0.000000799 -0.000000482 37 1 -0.000000533 -0.000000637 -0.000000512 38 1 -0.000000497 -0.000000762 -0.000000376 39 1 -0.000000181 -0.000000103 -0.000000009 40 1 -0.000000065 -0.000000025 -0.000000282 41 1 0.000000377 0.000000476 0.000000131 42 1 0.000000581 0.000000774 0.000000222 43 1 0.000000426 0.000000395 0.000000044 44 1 -0.000000157 0.000000092 0.000000058 45 1 -0.000000086 -0.000000079 0.000000109 46 1 0.000000208 0.000000175 -0.000000379 47 1 0.000000235 -0.000000025 -0.000000505 48 1 0.000000456 0.000000387 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000980 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000153 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= -9.55D-12 DEPred=-5.45D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.81109447D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39115 0.60885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10828 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20811 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 -0.00000 2.16166 A42 1.92838 -0.00000 -0.00000 0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A50 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 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Maximum Force 0.000001 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=-6.955560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928249 6.666793 2 9 0 -2.010743 10.807679 2.820757 3 9 0 2.349021 9.406362 -0.071946 4 8 0 1.087312 8.425774 4.448299 5 7 0 1.127526 11.186776 5.096726 6 7 0 2.119157 10.907677 5.972509 7 7 0 2.735333 12.581994 4.589412 8 7 0 -0.487348 7.382549 6.488938 9 7 0 3.761471 4.252730 11.999756 10 6 0 3.055876 11.767503 5.628264 11 6 0 1.517476 12.184091 4.282646 12 6 0 -0.104808 10.428549 5.106727 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346834 8.332252 4.367483 15 6 0 -1.354421 7.107840 3.441625 16 6 0 -1.471173 7.876920 5.798358 17 6 0 -2.190564 7.235634 8.031523 18 6 0 -0.870980 7.018644 7.765209 19 6 0 2.981974 4.723803 11.286248 20 6 0 0.123613 6.437371 8.684352 21 6 0 -0.112470 6.380354 10.061754 22 6 0 0.818393 5.817831 10.916927 23 6 0 2.013415 5.306417 10.402800 24 6 0 2.264308 5.366675 9.029857 25 6 0 1.324672 5.928377 8.182148 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168861 9.310351 1.952777 28 6 0 1.266862 9.753459 0.645391 29 6 0 0.295530 10.538318 0.050611 30 6 0 -0.817123 10.888808 0.804695 31 6 0 -0.912045 10.444210 2.109790 32 1 0 4.002396 11.814552 6.147876 33 1 0 0.888631 12.583474 3.500067 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208103 8.961261 4.132523 36 1 0 -2.740508 7.011536 8.932602 37 1 0 -1.024839 6.794623 10.475514 38 1 0 0.629632 5.779464 11.983393 39 1 0 3.192163 4.971418 8.633055 40 1 0 1.514413 5.970805 7.116914 41 1 0 1.950856 8.701018 2.384542 42 1 0 0.412449 10.864234 -0.975666 43 1 0 -1.611959 11.500804 0.395484 44 1 0 -0.927143 11.085598 4.823356 45 1 0 -0.254343 10.104955 6.136241 46 1 0 -0.464708 6.500675 3.615411 47 1 0 -2.238544 6.494275 3.627264 48 1 0 -1.365817 7.414825 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900080 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794379 0.000000 5 N 5.468529 3.895187 5.601526 2.836408 0.000000 6 N 5.941234 5.196115 6.232352 3.089946 1.352118 7 N 7.652987 5.366710 5.653506 4.473260 2.188389 8 N 2.551934 5.244788 7.428728 2.780662 4.360987 9 N 9.344259 12.670431 13.201550 9.032714 10.132644 10 C 7.223339 5.871455 6.210235 4.053976 2.082861 11 C 6.630899 4.059551 5.231607 3.786480 1.345149 12 C 4.113028 3.000331 5.821064 2.421939 1.446947 13 C 4.043265 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847409 15 C 3.701013 3.808549 5.598559 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266224 17 C 1.719250 6.320121 9.538663 5.000040 5.935847 18 C 2.540901 6.332729 8.802874 4.100831 5.337429 19 C 8.190256 11.558777 12.301852 8.003242 9.138883 20 C 3.985957 7.618190 9.510000 4.777721 6.036203 21 C 4.702077 8.696935 10.858523 6.093775 7.020739 22 C 6.074455 9.922226 11.660862 6.979745 7.924384 23 C 6.760553 10.195347 11.253554 6.785583 7.969808 24 C 6.291627 9.296962 9.958366 5.633301 7.115853 25 C 4.977300 7.979793 9.015306 4.498329 6.099955 26 C 5.268112 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648915 3.661570 28 C 7.587671 4.072628 1.343918 4.032009 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912365 2.344316 3.604249 4.792625 4.721438 31 C 5.598892 1.358205 4.058528 3.679693 3.692295 32 H 8.002584 6.945600 6.871623 4.782269 3.124724 33 H 6.827770 3.467172 4.998605 4.269086 2.134750 34 H 4.145758 4.777144 5.742487 0.975546 3.193688 35 H 2.841846 2.273530 6.216353 3.353539 4.124200 36 H 2.455347 7.231730 10.616986 6.063106 6.863546 37 H 4.426094 8.698962 11.377742 6.591598 7.270147 38 H 6.772663 10.780001 12.705978 7.999380 8.770011 39 H 7.115433 9.742432 9.805950 5.820237 7.443052 40 H 4.917231 7.367431 8.011200 3.651136 5.606888 41 H 6.571763 4.508057 2.586576 2.254009 3.769988 42 H 8.859715 4.504208 2.586969 5.985058 6.122852 43 H 7.344886 2.553703 4.504947 5.759096 5.450236 44 H 4.190028 2.293868 6.125117 3.357583 2.075242 45 H 3.523568 3.817224 6.768096 2.732918 2.039728 46 H 4.200589 4.644565 5.473270 2.609305 5.166144 47 H 3.440315 4.394064 6.573443 3.932697 5.958969 48 H 4.593696 3.479811 4.883603 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405318 0.000000 9 N 9.127607 11.195660 7.630029 0.000000 10 C 1.317289 1.358439 5.702896 9.877529 0.000000 11 C 2.201565 1.317425 5.651712 11.291403 2.085883 12 C 2.434166 3.601575 3.366743 10.030090 3.471992 13 C 3.305458 4.411153 2.973658 10.014687 4.294754 14 C 4.606736 5.896918 2.478149 10.049322 5.724891 15 C 5.736713 6.928915 3.180157 10.371384 6.778243 16 C 4.701732 6.426038 1.299697 8.886655 5.971578 17 C 6.024710 8.043392 2.302628 7.750568 7.337481 18 C 5.222956 7.351329 1.381473 6.858664 6.522147 19 C 8.198815 10.327614 6.489940 1.156987 9.035041 20 C 5.596421 7.832370 2.467079 5.385032 6.807948 21 C 6.496055 8.747391 3.729604 4.825977 7.662612 22 C 7.214276 9.458647 4.874463 3.504821 8.268911 23 C 7.142322 9.340806 5.087481 2.591568 8.101145 24 C 6.330177 8.485296 4.253426 3.507516 7.291640 25 C 5.505192 7.692096 2.874890 4.829069 6.604150 26 C 4.049408 4.385666 4.434308 11.357784 4.680796 27 C 4.428629 4.484343 5.199635 11.543090 4.807039 28 C 5.516957 5.070732 6.545648 12.860898 5.664448 29 C 6.207328 5.543462 7.212755 13.939276 6.343550 30 C 5.943770 5.459937 6.686794 13.796030 6.248123 31 C 4.931895 4.901226 5.360137 12.569312 5.465818 32 H 2.097562 2.150169 6.317973 9.564711 1.080792 33 H 3.230397 2.144058 6.154372 12.243334 3.145152 34 H 3.198005 4.967332 1.952882 8.165273 4.324410 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896260 8.937457 3.344529 7.700270 8.193653 37 H 6.861412 9.070764 4.065384 5.629680 8.054664 38 H 8.040397 10.265444 5.831515 3.484193 9.062612 39 H 6.593104 8.630215 4.893832 3.489312 7.431966 40 H 5.103732 7.182390 2.528720 5.642978 6.180121 41 H 4.215588 4.531979 4.952703 10.747927 4.598493 42 H 7.154850 6.270294 8.285654 14.942874 7.170460 43 H 6.736188 6.136526 7.440091 14.699233 7.017250 44 H 3.260698 3.963289 4.084135 10.962295 4.120353 45 H 2.510911 4.179302 2.755028 9.206308 3.738938 46 H 5.626183 6.940561 3.005890 9.654589 6.647223 47 H 6.630825 7.919943 3.470575 10.541505 7.735750 48 H 6.094851 6.952461 4.187742 11.337941 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975923 2.527142 1.506716 2.481795 17 C 7.231242 4.806196 4.827129 3.916586 4.667187 18 C 6.671942 4.391127 4.280200 3.673765 4.351442 19 C 10.336880 8.958730 8.936014 8.923497 9.275024 20 C 7.371748 5.364801 5.292374 4.938436 5.488197 21 C 8.350938 6.398456 6.529374 6.144777 6.774791 22 C 9.221262 7.474587 7.595034 7.342053 7.890842 23 C 9.219796 7.666257 7.631691 7.541353 7.940114 24 C 8.340919 6.828340 6.606665 6.600964 6.881511 25 C 7.374093 5.634996 5.353987 5.240919 5.571466 26 C 3.312531 2.514834 1.525451 2.537102 2.999975 27 C 3.715939 3.580502 2.535355 3.621630 3.665334 28 C 4.381827 4.716009 3.805715 4.764998 4.657183 29 C 4.702323 5.073128 4.347236 5.118542 5.097989 30 C 4.384547 4.384827 3.844026 4.417016 4.640884 31 C 3.694735 3.103789 2.557415 3.121952 3.619509 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865656 3.583172 4.880841 5.917539 34 H 4.342234 2.648812 1.931197 2.502542 3.100605 35 H 4.928398 2.743329 2.164446 1.092082 2.154364 36 H 8.155234 5.767167 5.886475 4.952468 5.664040 37 H 8.594262 6.547958 6.815896 6.306824 7.048569 38 H 10.055298 8.333183 8.554528 8.271955 8.869208 39 H 8.587974 7.285965 6.949545 7.077627 7.224034 40 H 6.829202 5.151137 4.640641 4.617633 4.799042 41 H 3.990291 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036891 5.061328 4.689296 5.087906 5.351956 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056028 4.216840 2.778459 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246040 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306993 6.776827 27 C 4.879856 7.248541 6.572460 10.556395 7.393285 28 C 6.129544 8.535115 7.920947 11.893986 8.770882 29 C 6.575780 8.987956 8.559432 12.933101 9.559750 30 C 5.868213 8.213347 7.964284 12.739834 9.098861 31 C 4.528702 6.855399 6.612107 11.493208 7.768669 32 H 6.751819 7.928895 7.026115 8.816056 7.098785 33 H 5.744778 7.656039 7.228763 11.259713 8.076921 34 H 2.467275 4.218274 3.204008 7.109711 3.804241 35 H 2.119875 4.263836 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821449 2.743447 2.723897 4.582590 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020343 2.684837 4.592614 2.146828 41 H 4.903423 7.154516 6.304341 9.804173 6.939058 42 H 7.639337 10.053450 9.635281 13.952128 10.629981 43 H 6.507181 8.765589 8.657462 13.625003 9.866910 44 H 3.397384 5.168249 5.019738 9.875354 6.133303 45 H 2.561050 3.946397 3.543881 8.121153 4.481841 46 H 2.769889 4.797999 4.201687 8.595268 5.103361 47 H 2.685929 4.466476 4.389508 9.436547 5.581860 48 H 3.436698 5.699857 5.407990 10.257100 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082096 9.041508 7.941077 6.731903 27 C 8.716776 9.626863 9.388697 8.175429 7.089929 28 C 10.096945 11.008849 10.748979 9.515148 8.452060 29 C 10.847954 11.858887 11.725687 10.547456 9.403860 30 C 10.320651 11.430090 11.458562 10.375088 9.144396 31 C 8.965934 10.097696 10.184756 9.151935 7.891083 32 H 7.860093 8.297131 8.025973 7.273368 6.779051 33 H 9.084968 10.039356 10.092989 9.195284 8.148763 34 H 5.125498 6.013242 5.855761 4.742158 3.559098 35 H 6.797687 8.066534 8.396158 7.543699 6.170766 36 H 2.929156 4.245968 5.260104 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281448 9.077270 8.707450 7.441526 6.456925 42 H 11.924988 12.925352 12.764086 11.565596 10.443198 43 H 11.041026 12.202604 12.315037 11.278536 10.015383 44 H 7.088288 8.241837 8.554298 7.783707 6.553556 45 H 5.413172 6.510388 6.809715 6.096549 4.911500 46 H 6.457081 7.444781 7.323660 6.168444 4.938066 47 H 6.777598 7.933576 8.086906 7.122862 5.810655 48 H 7.837590 8.941641 8.944131 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481404 7.248881 7.254953 33 H 3.143344 3.631249 4.037477 4.053785 3.611997 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308628 8.323802 9.604949 10.027237 9.208449 37 H 8.336663 9.153046 10.518457 11.155144 10.503820 38 H 10.057355 10.647590 12.031168 12.851055 12.375855 39 H 8.167593 8.218649 9.506707 10.631990 10.600618 40 H 5.917598 6.159568 7.500024 8.501793 8.334681 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650640 4.732859 5.439515 5.223029 47 H 4.010417 4.727007 5.639302 5.963913 5.412878 48 H 2.673592 3.195735 3.931868 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953893 4.925408 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853490 8.734439 8.586594 5.257771 5.208229 37 H 9.127845 8.318728 9.264396 5.652910 6.806466 38 H 11.028357 9.047159 10.877889 7.035116 8.933797 39 H 9.452458 7.325372 9.465581 5.024981 8.083100 40 H 7.139352 6.424832 7.563106 2.775611 5.630856 41 H 3.363095 5.297698 4.176863 3.177365 4.518861 42 H 3.383894 8.033410 4.818165 6.932241 6.048321 43 H 2.131928 8.044218 4.130806 6.555810 4.557425 44 H 2.788377 5.156169 2.700326 3.637925 2.575057 45 H 4.093895 4.587231 3.794584 2.552579 3.023260 46 H 4.244817 7.389566 6.232598 2.674060 3.059627 47 H 4.434446 8.579520 6.846441 3.908774 2.518379 48 H 3.076384 7.890700 5.746281 3.772779 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317574 0.000000 38 H 4.709900 2.457950 0.000000 39 H 6.280795 4.949933 4.294680 0.000000 40 H 4.741750 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829096 10.120230 7.382051 5.480866 42 H 11.088652 12.237526 13.922617 11.609462 9.521019 43 H 9.711310 11.140012 13.116329 11.557251 9.248390 44 H 6.064008 7.097106 9.046808 8.298536 6.114140 45 H 4.854883 5.511919 7.326696 6.668260 4.602327 46 H 5.806270 6.889207 8.469997 6.394379 4.056871 47 H 5.354077 6.961452 8.863536 7.541194 5.151346 48 H 6.693222 8.111950 9.929911 8.103395 5.716828 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491632 6.394375 6.056848 4.763874 4.403371 47 H 4.895420 6.878319 5.991857 4.922465 4.823798 48 H 3.557345 5.139908 4.555422 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940501255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000043 0.000010 -0.000016 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2575. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3104 1621. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000033 -0.000000479 -0.000000473 2 9 0.000000112 0.000000076 0.000000038 3 9 0.000000529 0.000000880 0.000000414 4 8 -0.000000027 0.000000220 0.000000116 5 7 -0.000000029 -0.000000048 0.000000389 6 7 -0.000000423 0.000000143 0.000000476 7 7 -0.000000392 0.000000383 0.000000762 8 7 0.000000134 -0.000000233 -0.000000214 9 7 -0.000000415 -0.000000444 -0.000000097 10 6 -0.000000366 0.000000137 0.000000708 11 6 -0.000000015 0.000000452 0.000000583 12 6 -0.000000214 0.000000034 0.000000284 13 6 0.000000341 0.000000078 -0.000000061 14 6 0.000000066 -0.000000147 -0.000000232 15 6 0.000000536 0.000000109 -0.000000381 16 6 -0.000000082 -0.000000112 -0.000000350 17 6 -0.000000327 -0.000000544 -0.000000346 18 6 -0.000000151 -0.000000349 -0.000000467 19 6 -0.000000343 -0.000000490 -0.000000080 20 6 -0.000000175 -0.000000446 -0.000000173 21 6 -0.000000401 -0.000000506 -0.000000333 22 6 -0.000000406 -0.000000630 -0.000000233 23 6 -0.000000315 -0.000000412 -0.000000174 24 6 -0.000000041 -0.000000269 -0.000000086 25 6 -0.000000234 -0.000000214 -0.000000236 26 6 0.000000158 0.000000344 0.000000126 27 6 0.000000311 0.000000548 0.000000171 28 6 0.000000603 0.000000607 0.000000142 29 6 0.000000441 0.000000654 0.000000322 30 6 0.000000349 0.000000446 0.000000091 31 6 0.000000283 0.000000222 0.000000092 32 1 -0.000000402 0.000000257 0.000000841 33 1 -0.000000169 0.000000220 0.000000544 34 1 0.000000048 0.000000071 0.000000042 35 1 0.000000143 -0.000000091 -0.000000303 36 1 -0.000000271 -0.000000728 -0.000000549 37 1 -0.000000480 -0.000000749 -0.000000426 38 1 -0.000000553 -0.000000796 -0.000000304 39 1 -0.000000058 -0.000000081 -0.000000052 40 1 0.000000021 -0.000000035 -0.000000190 41 1 0.000000372 0.000000501 0.000000210 42 1 0.000000583 0.000000768 0.000000273 43 1 0.000000372 0.000000414 0.000000098 44 1 -0.000000152 -0.000000014 0.000000122 45 1 -0.000000209 -0.000000118 0.000000132 46 1 0.000000369 0.000000146 -0.000000351 47 1 0.000000370 -0.000000025 -0.000000549 48 1 0.000000477 0.000000252 -0.000000317 ------------------------------------------------------------------- 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 0.000000172 RMS 0.000000050 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= -3.37D-11 DEPred=-6.96D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.03212795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.77118 0.22882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.577442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928251 6.666795 2 9 0 -2.010743 10.807680 2.820757 3 9 0 2.349020 9.406357 -0.071946 4 8 0 1.087311 8.425773 4.448299 5 7 0 1.127529 11.186776 5.096724 6 7 0 2.119161 10.907676 5.972505 7 7 0 2.735337 12.581992 4.589407 8 7 0 -0.487349 7.382552 6.488940 9 7 0 3.761472 4.252729 11.999755 10 6 0 3.055880 11.767501 5.628259 11 6 0 1.517479 12.184090 4.282643 12 6 0 -0.104806 10.428551 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346835 8.332255 4.367485 15 6 0 -1.354425 7.107842 3.441627 16 6 0 -1.471174 7.876923 5.798361 17 6 0 -2.190565 7.235636 8.031525 18 6 0 -0.870981 7.018646 7.765211 19 6 0 2.981975 4.723802 11.286248 20 6 0 0.123612 6.437372 8.684354 21 6 0 -0.112478 6.380337 10.061753 22 6 0 0.818385 5.817813 10.916925 23 6 0 2.013415 5.306417 10.402800 24 6 0 2.264316 5.366693 9.029859 25 6 0 1.324679 5.928394 8.182151 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168861 9.310349 1.952777 28 6 0 1.266861 9.753456 0.645390 29 6 0 0.295529 10.538315 0.050610 30 6 0 -0.817123 10.888806 0.804694 31 6 0 -0.912045 10.444210 2.109789 32 1 0 4.002401 11.814549 6.147869 33 1 0 0.888634 12.583474 3.500064 34 1 0 0.945319 8.005933 5.317358 35 1 0 -2.208104 8.961265 4.132526 36 1 0 -2.740509 7.011537 8.932604 37 1 0 -1.024854 6.794591 10.475513 38 1 0 0.629617 5.779432 11.983390 39 1 0 3.192177 4.971449 8.633058 40 1 0 1.514426 5.970836 7.116918 41 1 0 1.950855 8.701016 2.384542 42 1 0 0.412448 10.864229 -0.975667 43 1 0 -1.611959 11.500803 0.395483 44 1 0 -0.927140 11.085601 4.823355 45 1 0 -0.254341 10.104958 6.136241 46 1 0 -0.464712 6.500676 3.615413 47 1 0 -2.238548 6.494279 3.627268 48 1 0 -1.365821 7.414827 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794379 0.000000 5 N 5.468532 3.895188 5.601525 2.836408 0.000000 6 N 5.941237 5.196116 6.232350 3.089945 1.352118 7 N 7.652990 5.366710 5.653504 4.473260 2.188389 8 N 2.551934 5.244788 7.428728 2.780662 4.360988 9 N 9.344259 12.670432 13.201548 9.032714 10.132645 10 C 7.223342 5.871456 6.210232 4.053976 2.082861 11 C 6.630901 4.059552 5.231606 3.786480 1.345149 12 C 4.113031 3.000332 5.821064 2.421939 1.446947 13 C 4.043266 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847409 15 C 3.701011 3.808548 5.598560 2.951678 5.053429 16 C 1.736377 4.212671 7.168929 2.944443 4.266225 17 C 1.719250 6.320122 9.538664 5.000041 5.935850 18 C 2.540901 6.332730 8.802874 4.100832 5.337432 19 C 8.190257 11.558778 12.301850 8.003242 9.138884 20 C 3.985958 7.618191 9.510000 4.777721 6.036206 21 C 4.702077 8.696943 10.858528 6.093781 7.020754 22 C 6.074454 9.922232 11.660866 6.979750 7.924398 23 C 6.760553 10.195349 11.253553 6.785583 7.969810 24 C 6.291628 9.296958 9.958359 5.633294 7.115842 25 C 4.977301 7.979788 9.015299 4.498321 6.099943 26 C 5.268113 2.371570 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648915 3.661569 28 C 7.587672 4.072628 1.343918 4.032009 4.678482 29 C 7.827868 3.614576 2.348014 4.942612 5.155191 30 C 6.912366 2.344316 3.604249 4.792625 4.721438 31 C 5.598893 1.358205 4.058528 3.679693 3.692295 32 H 8.002587 6.945601 6.871620 4.782268 3.124724 33 H 6.827772 3.467173 4.998605 4.269086 2.134750 34 H 4.145758 4.777144 5.742487 0.975546 3.193688 35 H 2.841846 2.273530 6.216354 3.353539 4.124200 36 H 2.455347 7.231731 10.616986 6.063107 6.863549 37 H 4.426094 8.698975 11.377752 6.591609 7.270173 38 H 6.772662 10.780011 12.705985 7.999388 8.770032 39 H 7.115434 9.742424 9.805938 5.820226 7.443032 40 H 4.917232 7.367420 8.011187 3.651119 5.606862 41 H 6.571764 4.508057 2.586576 2.254009 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122852 43 H 7.344887 2.553703 4.504946 5.759096 5.450236 44 H 4.190031 2.293869 6.125116 3.357583 2.075242 45 H 3.523571 3.817224 6.768096 2.732918 2.039728 46 H 4.200588 4.644564 5.473270 2.609305 5.166144 47 H 3.440312 4.394063 6.573444 3.932697 5.958969 48 H 4.593694 3.479809 4.883605 3.355288 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405319 0.000000 9 N 9.127609 11.195661 7.630030 0.000000 10 C 1.317289 1.358439 5.702896 9.877531 0.000000 11 C 2.201565 1.317425 5.651712 11.291405 2.085883 12 C 2.434166 3.601575 3.366743 10.030091 3.471992 13 C 3.305458 4.411153 2.973658 10.014687 4.294753 14 C 4.606736 5.896918 2.478149 10.049322 5.724891 15 C 5.736713 6.928915 3.180157 10.371384 6.778243 16 C 4.701733 6.426039 1.299697 8.886656 5.971579 17 C 6.024714 8.043396 2.302628 7.750569 7.337485 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198817 10.327616 6.489940 1.156987 9.035043 20 C 5.596424 7.832372 2.467079 5.385032 6.807951 21 C 6.496073 8.747408 3.729606 4.825977 7.662631 22 C 7.214292 9.458663 4.874465 3.504821 8.268928 23 C 7.142325 9.340809 5.087481 2.591568 8.101148 24 C 6.330164 8.485283 4.253424 3.507516 7.291626 25 C 5.505178 7.692082 2.874889 4.829069 6.604135 26 C 4.049408 4.385665 4.434307 11.357784 4.680795 27 C 4.428627 4.484341 5.199635 11.543089 4.807037 28 C 5.516955 5.070730 6.545648 12.860897 5.664446 29 C 6.207327 5.543461 7.212754 13.939276 6.343548 30 C 5.943769 5.459936 6.686794 13.796030 6.248123 31 C 4.931895 4.901226 5.360137 12.569312 5.465818 32 H 2.097562 2.150169 6.317973 9.564713 1.080791 33 H 3.230397 2.144058 6.154372 12.243335 3.145152 34 H 3.198005 4.967332 1.952882 8.165273 4.324410 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896265 8.937462 3.344529 7.700272 8.193658 37 H 6.861441 9.070793 4.065387 5.629679 8.054694 38 H 8.040421 10.265470 5.831517 3.484194 9.062639 39 H 6.593080 8.630190 4.893830 3.489312 7.431940 40 H 5.103702 7.182361 2.528716 5.642978 6.180090 41 H 4.215585 4.531977 4.952703 10.747925 4.598490 42 H 7.154849 6.270293 8.285654 14.942873 7.170458 43 H 6.736188 6.136526 7.440091 14.699233 7.017250 44 H 3.260698 3.963289 4.084135 10.962296 4.120353 45 H 2.510912 4.179302 2.755029 9.206309 3.738939 46 H 5.626183 6.940561 3.005891 9.654589 6.647223 47 H 6.630825 7.919943 3.470576 10.541505 7.735750 48 H 6.094851 6.952460 4.187743 11.337941 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892659 3.919337 2.561359 1.535075 0.000000 16 C 5.457209 2.975924 2.527142 1.506716 2.481795 17 C 7.231246 4.806199 4.827130 3.916586 4.667186 18 C 6.671944 4.391129 4.280201 3.673765 4.351442 19 C 10.336882 8.958731 8.936014 8.923497 9.275024 20 C 7.371750 5.364802 5.292374 4.938436 5.488197 21 C 8.350954 6.398468 6.529381 6.144779 6.774789 22 C 9.221276 7.474597 7.595040 7.342055 7.890840 23 C 9.219798 7.666258 7.631691 7.541353 7.940114 24 C 8.340908 6.828332 6.606659 6.600962 6.881513 25 C 7.374081 5.634987 5.353981 5.240917 5.571468 26 C 3.312531 2.514834 1.525451 2.537102 2.999975 27 C 3.715938 3.580502 2.535355 3.621630 3.665335 28 C 4.381826 4.716009 3.805715 4.764998 4.657183 29 C 4.702323 5.073128 4.347236 5.118542 5.097988 30 C 4.384547 4.384827 3.844026 4.417015 4.640883 31 C 3.694735 3.103790 2.557415 3.121952 3.619508 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583172 4.880840 5.917539 34 H 4.342234 2.648812 1.931197 2.502542 3.100606 35 H 4.928398 2.743329 2.164446 1.092082 2.154364 36 H 8.155238 5.767170 5.886476 4.952468 5.664038 37 H 8.594289 6.547979 6.815908 6.306829 7.048567 38 H 10.055320 8.333198 8.554536 8.271957 8.869206 39 H 8.587952 7.285951 6.949535 7.077624 7.224038 40 H 6.829177 5.151117 4.640627 4.617629 4.799047 41 H 3.990289 3.823663 2.730554 3.865592 3.818442 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036891 5.061329 4.689296 5.087906 5.351955 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177778 46 H 6.056028 4.216841 2.778459 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701691 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718299 3.028500 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306993 6.776827 27 C 4.879856 7.248541 6.572461 10.556394 7.393285 28 C 6.129544 8.535116 7.920947 11.893985 8.770882 29 C 6.575780 8.987956 8.559432 12.933101 9.559750 30 C 5.868213 8.213348 7.964285 12.739834 9.098862 31 C 4.528702 6.855400 6.612108 11.493208 7.768670 32 H 6.751820 7.928899 7.026118 8.816059 7.098788 33 H 5.744778 7.656042 7.228765 11.259715 8.076924 34 H 2.467275 4.218274 3.204008 7.109711 3.804241 35 H 2.119875 4.263836 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821452 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684838 4.592614 2.146828 41 H 4.903423 7.154517 6.304341 9.804172 6.939058 42 H 7.639338 10.053451 9.635281 13.952127 10.629981 43 H 6.507181 8.765590 8.657463 13.625004 9.866910 44 H 3.397384 5.168252 5.019741 9.875355 6.133305 45 H 2.561051 3.946400 3.543884 8.121154 4.481843 46 H 2.769889 4.797998 4.201687 8.595269 5.103361 47 H 2.685929 4.466474 4.389507 9.436547 5.581859 48 H 3.436698 5.699856 5.407990 10.257100 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040460 9.082102 9.041508 7.941071 6.731896 27 C 8.716782 9.626868 9.388697 8.175422 7.089922 28 C 10.096950 11.008853 10.748979 9.515142 8.452053 29 C 10.847960 11.858892 11.725687 10.547450 9.403854 30 C 10.320657 11.430095 11.458563 10.375083 9.144390 31 C 8.965941 10.097702 10.184756 9.151929 7.891077 32 H 7.860113 8.297150 8.025976 7.273353 6.779035 33 H 9.084982 10.039369 10.092991 9.195274 8.148752 34 H 5.125504 6.013247 5.855761 4.742152 3.559090 35 H 6.797689 8.066536 8.396159 7.543697 6.170764 36 H 2.929153 4.245967 5.260105 5.269084 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281453 9.077274 8.707449 7.441519 6.456918 42 H 11.924994 12.925357 12.764086 11.565590 10.443192 43 H 11.041032 12.202610 12.315038 11.278531 10.015377 44 H 7.088300 8.241847 8.554300 7.783700 6.553547 45 H 5.413185 6.510399 6.809717 6.096542 4.911490 46 H 6.457078 7.444779 7.323660 6.168447 4.938069 47 H 6.777592 7.933571 8.086906 7.122866 5.810660 48 H 7.837589 8.941640 8.944132 7.835862 6.553257 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654478 5.647900 6.481401 7.248879 7.254953 33 H 3.143345 3.631249 4.037477 4.053786 3.611997 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089585 36 H 7.308628 8.323802 9.604949 10.027238 9.208450 37 H 8.336675 9.153056 10.518467 11.155155 10.503832 38 H 10.057363 10.647598 12.031176 12.851063 12.375864 39 H 8.167583 8.218638 9.506696 10.631979 10.600608 40 H 5.917585 6.159554 7.500012 8.501781 8.334670 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319369 3.650640 4.732859 5.439513 5.223027 47 H 4.010417 4.727008 5.639302 5.963913 5.412878 48 H 2.673592 3.195737 3.931868 4.243829 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953893 4.925409 0.000000 35 H 2.823182 7.125533 4.807306 3.501509 0.000000 36 H 7.853491 8.734444 8.586597 5.257771 5.208229 37 H 9.127857 8.318760 9.264421 5.652920 6.806471 38 H 11.028366 9.047188 10.877909 7.035124 8.933801 39 H 9.452449 7.325343 9.465562 5.024971 8.083097 40 H 7.139340 6.424800 7.563083 2.775594 5.630852 41 H 3.363095 5.297694 4.176863 3.177365 4.518861 42 H 3.383894 8.033408 4.818166 6.932241 6.048322 43 H 2.131927 8.044217 4.130807 6.555809 4.557426 44 H 2.788377 5.156169 2.700326 3.637925 2.575057 45 H 4.093895 4.587232 3.794583 2.552579 3.023260 46 H 4.244816 7.389566 6.232598 2.674061 3.059627 47 H 4.434446 8.579520 6.846441 3.908774 2.518379 48 H 3.076383 7.890700 5.746281 3.772780 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317565 0.000000 38 H 4.709897 2.457949 0.000000 39 H 6.280800 4.949933 4.294680 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829105 10.120237 7.382039 5.480851 42 H 11.088652 12.237537 13.922625 11.609451 9.521008 43 H 9.711311 11.140024 13.116339 11.557241 9.248379 44 H 6.064011 7.097127 9.046824 8.298522 6.114123 45 H 4.854887 5.511942 7.326712 6.668246 4.602307 46 H 5.806269 6.889203 8.469994 6.394384 4.056878 47 H 5.354074 6.961444 8.863529 7.541202 5.151356 48 H 6.693221 8.111949 9.929909 8.103397 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955851 4.499713 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491632 6.394374 6.056846 4.763874 4.403372 47 H 4.895422 6.878318 5.991855 4.922465 4.823798 48 H 3.557347 5.139907 4.555420 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940024168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000011 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000071 -0.000000482 -0.000000527 2 9 0.000000157 0.000000067 0.000000036 3 9 0.000000534 0.000000877 0.000000409 4 8 -0.000000043 0.000000223 0.000000116 5 7 -0.000000040 -0.000000085 0.000000370 6 7 -0.000000406 0.000000152 0.000000499 7 7 -0.000000411 0.000000334 0.000000785 8 7 0.000000116 -0.000000290 -0.000000114 9 7 -0.000000349 -0.000000497 -0.000000021 10 6 -0.000000351 0.000000165 0.000000693 11 6 0.000000001 0.000000520 0.000000592 12 6 -0.000000245 -0.000000002 0.000000266 13 6 0.000000336 0.000000109 -0.000000108 14 6 0.000000084 -0.000000147 -0.000000219 15 6 0.000000552 0.000000115 -0.000000382 16 6 -0.000000150 -0.000000085 -0.000000375 17 6 -0.000000237 -0.000000586 -0.000000391 18 6 -0.000000160 -0.000000321 -0.000000423 19 6 -0.000000544 -0.000000342 -0.000000286 20 6 -0.000000168 -0.000000450 -0.000000186 21 6 -0.000000344 -0.000000521 -0.000000348 22 6 -0.000000196 -0.000000689 -0.000000284 23 6 -0.000000346 -0.000000404 -0.000000175 24 6 -0.000000119 -0.000000298 0.000000046 25 6 -0.000000206 -0.000000269 -0.000000145 26 6 0.000000144 0.000000351 0.000000088 27 6 0.000000305 0.000000547 0.000000176 28 6 0.000000611 0.000000591 0.000000174 29 6 0.000000453 0.000000668 0.000000310 30 6 0.000000344 0.000000445 0.000000107 31 6 0.000000244 0.000000211 0.000000142 32 1 -0.000000408 0.000000258 0.000000844 33 1 -0.000000171 0.000000210 0.000000539 34 1 0.000000043 0.000000059 0.000000060 35 1 0.000000151 -0.000000075 -0.000000320 36 1 -0.000000268 -0.000000728 -0.000000532 37 1 -0.000000481 -0.000000662 -0.000000420 38 1 -0.000000525 -0.000000725 -0.000000336 39 1 -0.000000135 -0.000000114 -0.000000048 40 1 -0.000000015 -0.000000081 -0.000000211 41 1 0.000000361 0.000000507 0.000000195 42 1 0.000000584 0.000000773 0.000000262 43 1 0.000000371 0.000000414 0.000000094 44 1 -0.000000169 -0.000000006 0.000000110 45 1 -0.000000186 -0.000000119 0.000000140 46 1 0.000000365 0.000000150 -0.000000351 47 1 0.000000366 -0.000000026 -0.000000544 48 1 0.000000480 0.000000258 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 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 0.000000222 RMS 0.000000062 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.82D-12 DEPred=-5.58D-12 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.53191188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26802 0.73198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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-0.00000 -0.00039 D98 -3.13521 0.00000 -0.00000 0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 -0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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=-1.194550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928253 6.666795 2 9 0 -2.010744 10.807678 2.820756 3 9 0 2.349022 9.406361 -0.071945 4 8 0 1.087313 8.425775 4.448300 5 7 0 1.127526 11.186778 5.096724 6 7 0 2.119158 10.907680 5.972506 7 7 0 2.735332 12.581998 4.589409 8 7 0 -0.487348 7.382551 6.488939 9 7 0 3.761469 4.252722 11.999754 10 6 0 3.055876 11.767508 5.628261 11 6 0 1.517475 12.184094 4.282643 12 6 0 -0.104807 10.428551 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346833 8.332253 4.367484 15 6 0 -1.354420 7.107840 3.441627 16 6 0 -1.471172 7.876922 5.798360 17 6 0 -2.190563 7.235638 8.031525 18 6 0 -0.870980 7.018646 7.765210 19 6 0 2.981972 4.723797 11.286247 20 6 0 0.123613 6.437371 8.684353 21 6 0 -0.112472 6.380349 10.061755 22 6 0 0.818390 5.817824 10.916927 23 6 0 2.013414 5.306413 10.402800 24 6 0 2.264309 5.366677 9.029857 25 6 0 1.324673 5.928380 8.182149 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168862 9.310351 1.952778 28 6 0 1.266863 9.753458 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817123 10.888805 0.804694 31 6 0 -0.912046 10.444209 2.109789 32 1 0 4.002396 11.814557 6.147872 33 1 0 0.888629 12.583476 3.500064 34 1 0 0.945321 8.005934 5.317358 35 1 0 -2.208103 8.961262 4.132523 36 1 0 -2.740507 7.011540 8.932605 37 1 0 -1.024842 6.794614 10.475515 38 1 0 0.629627 5.779452 11.983392 39 1 0 3.192165 4.971422 8.633055 40 1 0 1.514416 5.970813 7.116915 41 1 0 1.950857 8.701018 2.384543 42 1 0 0.412449 10.864230 -0.975667 43 1 0 -1.611960 11.500801 0.395482 44 1 0 -0.927142 11.085600 4.823354 45 1 0 -0.254342 10.104958 6.136241 46 1 0 -0.464707 6.500675 3.615414 47 1 0 -2.238544 6.494276 3.627266 48 1 0 -1.365815 7.414825 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794379 0.000000 5 N 5.468528 3.895187 5.601524 2.836408 0.000000 6 N 5.941234 5.196115 6.232350 3.089946 1.352118 7 N 7.652986 5.366710 5.653506 4.473262 2.188389 8 N 2.551934 5.244788 7.428729 2.780662 4.360989 9 N 9.344259 12.670433 13.201550 9.032715 10.132651 10 C 7.223339 5.871456 6.210234 4.053977 2.082861 11 C 6.630898 4.059552 5.231607 3.786482 1.345149 12 C 4.113028 3.000331 5.821064 2.421939 1.446947 13 C 4.043265 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701014 3.808548 5.598560 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266224 17 C 1.719250 6.320120 9.538664 5.000040 5.935848 18 C 2.540900 6.332729 8.802875 4.100831 5.337431 19 C 8.190256 11.558778 12.301852 8.003243 9.138889 20 C 3.985957 7.618191 9.510001 4.777721 6.036207 21 C 4.702077 8.696938 10.858525 6.093778 7.020746 22 C 6.074454 9.922229 11.660864 6.979747 7.924392 23 C 6.760553 10.195349 11.253555 6.785584 7.969813 24 C 6.291627 9.296962 9.958365 5.633300 7.115855 25 C 4.977300 7.979792 9.015305 4.498328 6.099956 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661569 28 C 7.587671 4.072628 1.343918 4.032009 4.678482 29 C 7.827867 3.614576 2.348014 4.942613 5.155190 30 C 6.912365 2.344316 3.604249 4.792625 4.721437 31 C 5.598891 1.358205 4.058528 3.679693 3.692295 32 H 8.002584 6.945600 6.871622 4.782270 3.124724 33 H 6.827768 3.467172 4.998605 4.269087 2.134750 34 H 4.145758 4.777144 5.742487 0.975546 3.193689 35 H 2.841845 2.273529 6.216354 3.353539 4.124200 36 H 2.455347 7.231729 10.616986 6.063106 6.863547 37 H 4.426094 8.698966 11.377746 6.591601 7.270157 38 H 6.772663 10.780005 12.705981 7.999383 8.770022 39 H 7.115433 9.742431 9.805948 5.820235 7.443052 40 H 4.917231 7.367428 8.011197 3.651132 5.606884 41 H 6.571764 4.508057 2.586576 2.254010 3.769987 42 H 8.859715 4.504208 2.586969 5.985058 6.122851 43 H 7.344885 2.553703 4.504946 5.759096 5.450235 44 H 4.190027 2.293868 6.125116 3.357583 2.075242 45 H 3.523567 3.817224 6.768095 2.732918 2.039728 46 H 4.200590 4.644565 5.473272 2.609305 5.166145 47 H 3.440316 4.394063 6.573444 3.932697 5.958969 48 H 4.593697 3.479810 4.883604 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405321 0.000000 9 N 9.127616 11.195669 7.630029 0.000000 10 C 1.317289 1.358439 5.702899 9.877540 0.000000 11 C 2.201565 1.317425 5.651714 11.291411 2.085883 12 C 2.434166 3.601575 3.366744 10.030094 3.471991 13 C 3.305458 4.411154 2.973659 10.014688 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724891 15 C 5.736713 6.928916 3.180156 10.371382 6.778243 16 C 4.701733 6.426039 1.299697 8.886656 5.971579 17 C 6.024712 8.043393 2.302629 7.750569 7.337483 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198823 10.327623 6.489940 1.156987 9.035050 20 C 5.596426 7.832374 2.467079 5.385032 6.807953 21 C 6.496064 8.747400 3.729604 4.825977 7.662622 22 C 7.214286 9.458657 4.874464 3.504821 8.268922 23 C 7.142330 9.340814 5.087481 2.591568 8.101154 24 C 6.330180 8.485299 4.253425 3.507516 7.291644 25 C 5.505194 7.692098 2.874890 4.829069 6.604152 26 C 4.049408 4.385666 4.434308 11.357786 4.680796 27 C 4.428628 4.484343 5.199635 11.543091 4.807039 28 C 5.516955 5.070732 6.545649 12.860899 5.664447 29 C 6.207326 5.543461 7.212755 13.939278 6.343549 30 C 5.943769 5.459936 6.686794 13.796031 6.248123 31 C 4.931894 4.901226 5.360137 12.569314 5.465818 32 H 2.097562 2.150169 6.317975 9.564723 1.080791 33 H 3.230396 2.144058 6.154373 12.243341 3.145152 34 H 3.198006 4.967335 1.952882 8.165275 4.324412 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896262 8.937458 3.344529 7.700271 8.193654 37 H 6.861424 9.070775 4.065385 5.629680 8.054676 38 H 8.040409 10.265457 5.831516 3.484193 9.062626 39 H 6.593104 8.630216 4.893832 3.489312 7.431967 40 H 5.103728 7.182388 2.528718 5.642978 6.180118 41 H 4.215586 4.531980 4.952703 10.747928 4.598492 42 H 7.154848 6.270293 8.285655 14.942875 7.170459 43 H 6.736188 6.136526 7.440091 14.699235 7.017250 44 H 3.260698 3.963288 4.084136 10.962299 4.120353 45 H 2.510911 4.179302 2.755030 9.206312 3.738938 46 H 5.626183 6.940563 3.005889 9.654586 6.647224 47 H 6.630826 7.919944 3.470575 10.541502 7.735750 48 H 6.094851 6.952461 4.187741 11.337938 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975923 2.527142 1.506716 2.481795 17 C 7.231243 4.806196 4.827129 3.916586 4.667187 18 C 6.671944 4.391129 4.280201 3.673765 4.351442 19 C 10.336888 8.958734 8.936016 8.923497 9.275022 20 C 7.371752 5.364803 5.292374 4.938436 5.488196 21 C 8.350946 6.398461 6.529377 6.144778 6.774789 22 C 9.221270 7.474592 7.595037 7.342054 7.890840 23 C 9.219802 7.666261 7.631692 7.541353 7.940112 24 C 8.340922 6.828341 6.606664 6.600963 6.881509 25 C 7.374095 5.634996 5.353986 5.240918 5.571465 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715939 3.580502 2.535355 3.621630 3.665335 28 C 4.381827 4.716009 3.805715 4.764998 4.657183 29 C 4.702323 5.073127 4.347236 5.118541 5.097989 30 C 4.384547 4.384827 3.844026 4.417015 4.640884 31 C 3.694735 3.103789 2.557415 3.121952 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583173 4.880841 5.917539 34 H 4.342236 2.648812 1.931197 2.502542 3.100605 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155235 5.767168 5.886475 4.952468 5.664040 37 H 8.594272 6.547965 6.815900 6.306826 7.048568 38 H 10.055309 8.333190 8.554531 8.271956 8.869206 39 H 8.587974 7.285964 6.949544 7.077626 7.224033 40 H 6.829199 5.151133 4.640638 4.617631 4.799041 41 H 3.990291 3.823664 2.730554 3.865592 3.818442 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036891 5.061328 4.689296 5.087906 5.351955 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056029 4.216841 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306994 6.776827 27 C 4.879856 7.248541 6.572461 10.556396 7.393285 28 C 6.129544 8.535116 7.920947 11.893987 8.770882 29 C 6.575779 8.987956 8.559432 12.933102 9.559750 30 C 5.868213 8.213347 7.964284 12.739836 9.098862 31 C 4.528701 6.855399 6.612107 11.493210 7.768670 32 H 6.751820 7.928897 7.026119 8.816067 7.098791 33 H 5.744778 7.656039 7.228764 11.259719 8.076925 34 H 2.467275 4.218273 3.204008 7.109713 3.804241 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821450 2.743445 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401848 39 H 6.182568 5.870458 4.631784 2.673000 3.401125 40 H 3.779627 4.020344 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804174 6.939059 42 H 7.639337 10.053450 9.635281 13.952129 10.629981 43 H 6.507181 8.765589 8.657463 13.625005 9.866910 44 H 3.397384 5.168249 5.019739 9.875358 6.133305 45 H 2.561051 3.946398 3.543883 8.121157 4.481844 46 H 2.769889 4.797999 4.201686 8.595265 5.103359 47 H 2.685930 4.466477 4.389508 9.436545 5.581859 48 H 3.436698 5.699857 5.407989 10.257098 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040456 9.082099 9.041510 7.941076 6.731902 27 C 8.716779 9.626866 9.388698 8.175428 7.089928 28 C 10.096947 11.008851 10.748980 9.515147 8.452059 29 C 10.847957 11.858889 11.725688 10.547455 9.403859 30 C 10.320653 11.430092 11.458563 10.375087 9.144395 31 C 8.965937 10.097699 10.184757 9.151934 7.891082 32 H 7.860104 8.297143 8.025983 7.273372 6.779054 33 H 9.084975 10.039364 10.092995 9.195286 8.148764 34 H 5.125500 6.013244 5.855762 4.742158 3.559096 35 H 6.797688 8.066535 8.396159 7.543698 6.170765 36 H 2.929155 4.245968 5.260104 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281450 9.077272 8.707451 7.441525 6.456924 42 H 11.924991 12.925355 12.764087 11.565595 10.443197 43 H 11.041028 12.202607 12.315039 11.278536 10.015382 44 H 7.088294 8.241843 8.554302 7.783708 6.553555 45 H 5.413178 6.510394 6.809719 6.096550 4.911500 46 H 6.457078 7.444778 7.323657 6.168442 4.938064 47 H 6.777596 7.933573 8.086904 7.122861 5.810655 48 H 7.837589 8.941640 8.944129 7.835858 6.553253 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647901 6.481402 7.248879 7.254953 33 H 3.143345 3.631250 4.037477 4.053786 3.611997 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308628 8.323802 9.604949 10.027237 9.208449 37 H 8.336667 9.153050 10.518460 11.155148 10.503824 38 H 10.057359 10.647594 12.031171 12.851058 12.375859 39 H 8.167591 8.218647 9.506705 10.631988 10.600616 40 H 5.917595 6.159565 7.500021 8.501790 8.334678 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650642 4.732861 5.439515 5.223029 47 H 4.010416 4.727008 5.639302 5.963913 5.412877 48 H 2.673591 3.195735 3.931868 4.243829 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953895 4.925410 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853490 8.734441 8.586594 5.257771 5.208229 37 H 9.127849 8.318741 9.264405 5.652913 6.806468 38 H 11.028361 9.047174 10.877899 7.035119 8.933799 39 H 9.452457 7.325374 9.465582 5.024980 8.083099 40 H 7.139348 6.424830 7.563103 2.775607 5.630854 41 H 3.363095 5.297697 4.176864 3.177365 4.518861 42 H 3.383894 8.033409 4.818166 6.932241 6.048321 43 H 2.131928 8.044217 4.130806 6.555810 4.557425 44 H 2.788377 5.156169 2.700325 3.637925 2.575057 45 H 4.093895 4.587231 3.794583 2.552580 3.023261 46 H 4.244818 7.389567 6.232599 2.674060 3.059627 47 H 4.434445 8.579521 6.846441 3.908774 2.518378 48 H 3.076383 7.890700 5.746281 3.772778 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317571 0.000000 38 H 4.709899 2.457950 0.000000 39 H 6.280797 4.949933 4.294680 0.000000 40 H 4.741752 4.290300 4.949957 2.472308 0.000000 41 H 8.230452 8.829099 10.120233 7.382049 5.480862 42 H 11.088652 12.237530 13.922620 11.609460 9.521016 43 H 9.711310 11.140016 13.116333 11.557249 9.248387 44 H 6.064008 7.097113 9.046816 8.298535 6.114137 45 H 4.854884 5.511927 7.326703 6.668259 4.602324 46 H 5.806270 6.889205 8.469994 6.394377 4.056870 47 H 5.354078 6.961450 8.863533 7.541194 5.151346 48 H 6.693223 8.111949 9.929909 8.103393 5.716827 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955851 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491633 6.394376 6.056848 4.763875 4.403372 47 H 4.895421 6.878318 5.991855 4.922464 4.823799 48 H 3.557345 5.139907 4.555421 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939208887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000005 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000009 -0.000000478 -0.000000519 2 9 0.000000148 0.000000080 0.000000014 3 9 0.000000559 0.000000860 0.000000385 4 8 0.000000018 0.000000208 0.000000101 5 7 -0.000000106 0.000000006 0.000000405 6 7 -0.000000374 0.000000144 0.000000475 7 7 -0.000000349 0.000000341 0.000000761 8 7 0.000000044 -0.000000247 -0.000000122 9 7 -0.000000403 -0.000000457 -0.000000077 10 6 -0.000000328 0.000000166 0.000000722 11 6 -0.000000095 0.000000393 0.000000596 12 6 -0.000000202 0.000000009 0.000000239 13 6 0.000000252 0.000000126 -0.000000055 14 6 0.000000123 -0.000000096 -0.000000225 15 6 0.000000491 0.000000102 -0.000000382 16 6 -0.000000070 -0.000000141 -0.000000323 17 6 -0.000000187 -0.000000581 -0.000000432 18 6 -0.000000138 -0.000000354 -0.000000405 19 6 -0.000000344 -0.000000464 -0.000000099 20 6 -0.000000185 -0.000000433 -0.000000234 21 6 -0.000000366 -0.000000601 -0.000000368 22 6 -0.000000388 -0.000000676 -0.000000269 23 6 -0.000000377 -0.000000384 -0.000000219 24 6 -0.000000105 -0.000000207 -0.000000099 25 6 -0.000000173 -0.000000192 -0.000000144 26 6 0.000000178 0.000000333 0.000000082 27 6 0.000000322 0.000000527 0.000000186 28 6 0.000000561 0.000000615 0.000000214 29 6 0.000000462 0.000000655 0.000000278 30 6 0.000000351 0.000000445 0.000000126 31 6 0.000000242 0.000000235 0.000000124 32 1 -0.000000392 0.000000260 0.000000842 33 1 -0.000000154 0.000000239 0.000000544 34 1 0.000000051 0.000000066 0.000000044 35 1 0.000000137 -0.000000070 -0.000000302 36 1 -0.000000280 -0.000000721 -0.000000539 37 1 -0.000000500 -0.000000735 -0.000000404 38 1 -0.000000553 -0.000000791 -0.000000310 39 1 -0.000000068 -0.000000064 -0.000000042 40 1 0.000000030 -0.000000034 -0.000000174 41 1 0.000000360 0.000000512 0.000000202 42 1 0.000000582 0.000000772 0.000000269 43 1 0.000000363 0.000000418 0.000000101 44 1 -0.000000166 -0.000000020 0.000000122 45 1 -0.000000202 -0.000000126 0.000000123 46 1 0.000000382 0.000000151 -0.000000347 47 1 0.000000381 -0.000000028 -0.000000547 48 1 0.000000480 0.000000238 -0.000000317 ------------------------------------------------------------------- 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 0.000000287 RMS 0.000000065 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= 1.82D-12 DEPred=-1.19D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.00756091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53468 0.46532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 -0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 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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=-7.117294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928247 6.666793 2 9 0 -2.010742 10.807681 2.820759 3 9 0 2.349018 9.406359 -0.071947 4 8 0 1.087311 8.425773 4.448298 5 7 0 1.127529 11.186775 5.096724 6 7 0 2.119161 10.907675 5.972506 7 7 0 2.735337 12.581992 4.589409 8 7 0 -0.487349 7.382552 6.488939 9 7 0 3.761471 4.252732 11.999757 10 6 0 3.055880 11.767501 5.628260 11 6 0 1.517479 12.184090 4.282644 12 6 0 -0.104806 10.428550 5.106726 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346835 8.332254 4.367484 15 6 0 -1.354424 7.107842 3.441626 16 6 0 -1.471173 7.876922 5.798359 17 6 0 -2.190566 7.235632 8.031523 18 6 0 -0.870981 7.018644 7.765210 19 6 0 2.981974 4.723805 11.286249 20 6 0 0.123612 6.437371 8.684353 21 6 0 -0.112476 6.380343 10.061754 22 6 0 0.818387 5.817820 10.916926 23 6 0 2.013415 5.306418 10.402801 24 6 0 2.264314 5.366689 9.029859 25 6 0 1.324677 5.928389 8.182151 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168860 9.310349 1.952777 28 6 0 1.266860 9.753457 0.645390 29 6 0 0.295528 10.538317 0.050611 30 6 0 -0.817123 10.888808 0.804695 31 6 0 -0.912045 10.444211 2.109790 32 1 0 4.002401 11.814549 6.147871 33 1 0 0.888634 12.583473 3.500065 34 1 0 0.945320 8.005932 5.317357 35 1 0 -2.208103 8.961264 4.132525 36 1 0 -2.740510 7.011532 8.932601 37 1 0 -1.024850 6.794601 10.475513 38 1 0 0.629621 5.779443 11.983391 39 1 0 3.192173 4.971441 8.633059 40 1 0 1.514423 5.970827 7.116918 41 1 0 1.950854 8.701015 2.384541 42 1 0 0.412447 10.864232 -0.975666 43 1 0 -1.611959 11.500805 0.395485 44 1 0 -0.927140 11.085600 4.823356 45 1 0 -0.254340 10.104956 6.136241 46 1 0 -0.464711 6.500675 3.615411 47 1 0 -2.238548 6.494279 3.627265 48 1 0 -1.365819 7.414828 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794379 0.000000 5 N 5.468534 3.895187 5.601525 2.836408 0.000000 6 N 5.941239 5.196115 6.232351 3.089946 1.352118 7 N 7.652992 5.366710 5.653506 4.473261 2.188389 8 N 2.551934 5.244787 7.428728 2.780662 4.360987 9 N 9.344259 12.670431 13.201550 9.032714 10.132643 10 C 7.223344 5.871455 6.210234 4.053976 2.082861 11 C 6.630903 4.059551 5.231607 3.786481 1.345149 12 C 4.113033 3.000331 5.821064 2.421939 1.446947 13 C 4.043267 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847409 15 C 3.701010 3.808548 5.598559 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266225 17 C 1.719250 6.320122 9.538664 5.000041 5.935851 18 C 2.540900 6.332729 8.802875 4.100832 5.337431 19 C 8.190256 11.558776 12.301852 8.003242 9.138882 20 C 3.985957 7.618190 9.510001 4.777721 6.036205 21 C 4.702077 8.696939 10.858527 6.093780 7.020749 22 C 6.074454 9.922229 11.660866 6.979748 7.924393 23 C 6.760553 10.195347 11.253555 6.785583 7.969808 24 C 6.291627 9.296959 9.958363 5.633297 7.115844 25 C 4.977301 7.979789 9.015303 4.498324 6.099946 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661569 28 C 7.587671 4.072628 1.343918 4.032009 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912366 2.344316 3.604249 4.792625 4.721437 31 C 5.598893 1.358205 4.058528 3.679693 3.692295 32 H 8.002589 6.945600 6.871622 4.782269 3.124724 33 H 6.827773 3.467172 4.998605 4.269086 2.134750 34 H 4.145759 4.777144 5.742488 0.975546 3.193687 35 H 2.841846 2.273530 6.216353 3.353539 4.124200 36 H 2.455347 7.231731 10.616986 6.063107 6.863551 37 H 4.426094 8.698969 11.377749 6.591605 7.270165 38 H 6.772662 10.780006 12.705984 7.999385 8.770025 39 H 7.115433 9.742426 9.805944 5.820229 7.443036 40 H 4.917231 7.367423 8.011193 3.651124 5.606869 41 H 6.571764 4.508057 2.586576 2.254010 3.769988 42 H 8.859715 4.504208 2.586969 5.985058 6.122851 43 H 7.344887 2.553704 4.504946 5.759096 5.450235 44 H 4.190033 2.293868 6.125117 3.357583 2.075242 45 H 3.523573 3.817224 6.768096 2.732918 2.039728 46 H 4.200587 4.644565 5.473270 2.609305 5.166144 47 H 3.440311 4.394063 6.573443 3.932697 5.958969 48 H 4.593694 3.479810 4.883603 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405318 0.000000 9 N 9.127606 11.195659 7.630029 0.000000 10 C 1.317289 1.358439 5.702896 9.877529 0.000000 11 C 2.201565 1.317425 5.651712 11.291403 2.085883 12 C 2.434166 3.601575 3.366742 10.030089 3.471991 13 C 3.305458 4.411153 2.973658 10.014686 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724891 15 C 5.736713 6.928915 3.180158 10.371386 6.778243 16 C 4.701733 6.426039 1.299697 8.886656 5.971579 17 C 6.024715 8.043397 2.302628 7.750569 7.337486 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198815 10.327614 6.489940 1.156987 9.035040 20 C 5.596423 7.832371 2.467079 5.385032 6.807950 21 C 6.496067 8.747402 3.729605 4.825977 7.662625 22 C 7.214287 9.458658 4.874464 3.504820 8.268922 23 C 7.142323 9.340807 5.087481 2.591568 8.101146 24 C 6.330167 8.485285 4.253425 3.507516 7.291629 25 C 5.505181 7.692086 2.874889 4.829069 6.604139 26 C 4.049408 4.385665 4.434307 11.357784 4.680796 27 C 4.428628 4.484342 5.199635 11.543090 4.807039 28 C 5.516956 5.070732 6.545649 12.860898 5.664447 29 C 6.207327 5.543461 7.212755 13.939276 6.343549 30 C 5.943769 5.459936 6.686794 13.796029 6.248123 31 C 4.931895 4.901226 5.360137 12.569312 5.465818 32 H 2.097562 2.150169 6.317973 9.564710 1.080791 33 H 3.230397 2.144058 6.154371 12.243333 3.145152 34 H 3.198005 4.967332 1.952882 8.165273 4.324410 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896267 8.937463 3.344529 7.700271 8.193659 37 H 6.861432 9.070784 4.065386 5.629679 8.054685 38 H 8.040413 10.265461 5.831516 3.484193 9.062630 39 H 6.593085 8.630196 4.893831 3.489312 7.431946 40 H 5.103710 7.182370 2.528717 5.642978 6.180099 41 H 4.215587 4.531979 4.952703 10.747927 4.598493 42 H 7.154849 6.270293 8.285654 14.942875 7.170459 43 H 6.736188 6.136526 7.440091 14.699233 7.017250 44 H 3.260698 3.963289 4.084134 10.962294 4.120353 45 H 2.510911 4.179302 2.755028 9.206307 3.738938 46 H 5.626183 6.940561 3.005891 9.654591 6.647223 47 H 6.630826 7.919944 3.470577 10.541507 7.735750 48 H 6.094851 6.952460 4.187743 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231247 4.806200 4.827130 3.916586 4.667185 18 C 6.671944 4.391129 4.280201 3.673765 4.351442 19 C 10.336880 8.958729 8.936014 8.923497 9.275026 20 C 7.371749 5.364801 5.292374 4.938436 5.488198 21 C 8.350949 6.398463 6.529379 6.144779 6.774790 22 C 9.221271 7.474593 7.595038 7.342054 7.890842 23 C 9.219796 7.666257 7.631691 7.541353 7.940115 24 C 8.340910 6.828333 6.606661 6.600963 6.881514 25 C 7.374084 5.634989 5.353983 5.240918 5.571469 26 C 3.312531 2.514834 1.525451 2.537102 2.999975 27 C 3.715939 3.580502 2.535355 3.621630 3.665334 28 C 4.381827 4.716009 3.805715 4.764998 4.657182 29 C 4.702323 5.073128 4.347236 5.118541 5.097988 30 C 4.384547 4.384827 3.844026 4.417015 4.640883 31 C 3.694734 3.103789 2.557415 3.121952 3.619508 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583172 4.880840 5.917539 34 H 4.342234 2.648812 1.931196 2.502542 3.100606 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155240 5.767172 5.886476 4.952468 5.664038 37 H 8.594280 6.547971 6.815904 6.306827 7.048568 38 H 10.055312 8.333192 8.554533 8.271956 8.869207 39 H 8.587958 7.285954 6.949538 7.077626 7.224038 40 H 6.829184 5.151122 4.640631 4.617631 4.799047 41 H 3.990291 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119875 5.430001 6.168893 6.061746 43 H 5.036891 5.061328 4.689296 5.087906 5.351955 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301207 1.089483 2.177269 2.732128 4.177779 46 H 6.056028 4.216841 2.778460 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306993 6.776827 27 C 4.879856 7.248541 6.572461 10.556395 7.393285 28 C 6.129544 8.535116 7.920947 11.893986 8.770882 29 C 6.575779 8.987956 8.559432 12.933101 9.559750 30 C 5.868213 8.213347 7.964285 12.739834 9.098861 31 C 4.528702 6.855400 6.612107 11.493208 7.768669 32 H 6.751821 7.928900 7.026118 8.816056 7.098787 33 H 5.744778 7.656043 7.228764 11.259713 8.076922 34 H 2.467275 4.218274 3.204008 7.109711 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821451 2.743444 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779626 4.020345 2.684838 4.592613 2.146828 41 H 4.903423 7.154517 6.304342 9.804174 6.939059 42 H 7.639337 10.053451 9.635281 13.952128 10.629981 43 H 6.507181 8.765590 8.657463 13.625003 9.866910 44 H 3.397384 5.168253 5.019740 9.875353 6.133303 45 H 2.561052 3.946402 3.543883 8.121152 4.481841 46 H 2.769889 4.797997 4.201687 8.595270 5.103362 47 H 2.685929 4.466474 4.389508 9.436549 5.581861 48 H 3.436698 5.699855 5.407990 10.257101 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040458 9.082100 9.041508 7.941073 6.731899 27 C 8.716781 9.626867 9.388698 8.175425 7.089925 28 C 10.096949 11.008852 10.748980 9.515145 8.452056 29 C 10.847958 11.858891 11.725687 10.547453 9.403857 30 C 10.320655 11.430093 11.458562 10.375085 9.144392 31 C 8.965938 10.097699 10.184756 9.151931 7.891079 32 H 7.860107 8.297144 8.025974 7.273356 6.779039 33 H 9.084977 10.039364 10.092989 9.195276 8.148755 34 H 5.125502 6.013246 5.855761 4.742154 3.559093 35 H 6.797688 8.066535 8.396158 7.543698 6.170765 36 H 2.929154 4.245967 5.260104 5.269082 4.273420 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281452 9.077274 8.707451 7.441522 6.456922 42 H 11.924992 12.925356 12.764087 11.565593 10.443195 43 H 11.041030 12.202608 12.315037 11.278533 10.015379 44 H 7.088295 8.241843 8.554298 7.783701 6.553549 45 H 5.413180 6.510394 6.809714 6.096542 4.911492 46 H 6.457080 7.444780 7.323662 6.168448 4.938070 47 H 6.777596 7.933574 8.086908 7.122868 5.810661 48 H 7.837590 8.941641 8.944133 7.835863 6.553257 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481403 7.248880 7.254953 33 H 3.143344 3.631249 4.037477 4.053785 3.611996 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308629 8.323803 9.604949 10.027238 9.208450 37 H 8.336671 9.153053 10.518464 11.155151 10.503827 38 H 10.057361 10.647596 12.031174 12.851060 12.375860 39 H 8.167586 8.218643 9.506701 10.631983 10.600611 40 H 5.917590 6.159560 7.500017 8.501786 8.334674 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650640 4.732859 5.439514 5.223028 47 H 4.010416 4.727007 5.639301 5.963912 5.412877 48 H 2.673591 3.195735 3.931867 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953893 4.925408 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853491 8.734446 8.586599 5.257772 5.208229 37 H 9.127852 8.318751 9.264413 5.652916 6.806469 38 H 11.028363 9.047179 10.877902 7.035121 8.933799 39 H 9.452452 7.325350 9.465567 5.024974 8.083098 40 H 7.139344 6.424809 7.563090 2.775599 5.630854 41 H 3.363095 5.297697 4.176863 3.177365 4.518861 42 H 3.383894 8.033409 4.818165 6.932242 6.048321 43 H 2.131928 8.044217 4.130806 6.555810 4.557425 44 H 2.788377 5.156169 2.700326 3.637924 2.575057 45 H 4.093895 4.587231 3.794584 2.552579 3.023261 46 H 4.244817 7.389567 6.232598 2.674062 3.059627 47 H 4.434445 8.579520 6.846440 3.908775 2.518379 48 H 3.076383 7.890699 5.746280 3.772780 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317568 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741753 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829103 10.120236 7.382044 5.480857 42 H 11.088652 12.237533 13.922622 11.609456 9.521012 43 H 9.711311 11.140019 13.116335 11.557245 9.248383 44 H 6.064012 7.097119 9.046818 8.298525 6.114127 45 H 4.854889 5.511934 7.326705 6.668248 4.602312 46 H 5.806268 6.889205 8.469996 6.394384 4.056878 47 H 5.354074 6.961447 8.863533 7.541202 5.151355 48 H 6.693220 8.111949 9.929910 8.103398 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491632 6.394375 6.056847 4.763875 4.403372 47 H 4.895420 6.878317 5.991855 4.922465 4.823799 48 H 3.557344 5.139906 4.555420 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940135416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000001 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2125 322. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 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 -0.000000018 -0.000000437 -0.000000492 2 9 0.000000131 0.000000067 0.000000005 3 9 0.000000563 0.000000877 0.000000393 4 8 0.000000022 0.000000217 0.000000107 5 7 -0.000000075 -0.000000030 0.000000424 6 7 -0.000000405 0.000000147 0.000000421 7 7 -0.000000339 0.000000401 0.000000797 8 7 0.000000038 -0.000000287 -0.000000141 9 7 -0.000000459 -0.000000445 -0.000000131 10 6 -0.000000344 0.000000165 0.000000740 11 6 -0.000000106 0.000000346 0.000000582 12 6 -0.000000158 0.000000029 0.000000246 13 6 0.000000252 0.000000110 -0.000000046 14 6 0.000000098 -0.000000116 -0.000000247 15 6 0.000000488 0.000000098 -0.000000386 16 6 -0.000000035 -0.000000167 -0.000000314 17 6 -0.000000208 -0.000000541 -0.000000378 18 6 -0.000000114 -0.000000350 -0.000000473 19 6 -0.000000157 -0.000000571 0.000000080 20 6 -0.000000191 -0.000000428 -0.000000204 21 6 -0.000000376 -0.000000502 -0.000000410 22 6 -0.000000478 -0.000000565 -0.000000211 23 6 -0.000000403 -0.000000378 -0.000000244 24 6 -0.000000107 -0.000000275 -0.000000236 25 6 -0.000000244 -0.000000220 -0.000000190 26 6 0.000000186 0.000000330 0.000000087 27 6 0.000000324 0.000000542 0.000000194 28 6 0.000000572 0.000000610 0.000000208 29 6 0.000000453 0.000000655 0.000000279 30 6 0.000000342 0.000000434 0.000000115 31 6 0.000000246 0.000000239 0.000000128 32 1 -0.000000396 0.000000270 0.000000849 33 1 -0.000000161 0.000000245 0.000000529 34 1 0.000000047 0.000000070 0.000000037 35 1 0.000000136 -0.000000077 -0.000000297 36 1 -0.000000278 -0.000000705 -0.000000541 37 1 -0.000000453 -0.000000694 -0.000000400 38 1 -0.000000524 -0.000000751 -0.000000269 39 1 -0.000000062 -0.000000140 -0.000000051 40 1 0.000000009 -0.000000085 -0.000000168 41 1 0.000000370 0.000000521 0.000000211 42 1 0.000000583 0.000000771 0.000000269 43 1 0.000000357 0.000000409 0.000000096 44 1 -0.000000164 -0.000000019 0.000000119 45 1 -0.000000214 -0.000000129 0.000000125 46 1 0.000000384 0.000000149 -0.000000345 47 1 0.000000386 -0.000000025 -0.000000550 48 1 0.000000481 0.000000235 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 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 0.000000252 RMS 0.000000057 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= -3.64D-12 DEPred=-7.12D-12 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.94376600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53603 0.46397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.062510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928260 6.666798 2 9 0 -2.010745 10.807675 2.820754 3 9 0 2.349023 9.406361 -0.071945 4 8 0 1.087314 8.425777 4.448301 5 7 0 1.127526 11.186781 5.096721 6 7 0 2.119158 10.907685 5.972503 7 7 0 2.735328 12.582004 4.589406 8 7 0 -0.487347 7.382551 6.488941 9 7 0 3.761465 4.252710 11.999752 10 6 0 3.055875 11.767514 5.628257 11 6 0 1.517472 12.184098 4.282641 12 6 0 -0.104807 10.428553 5.106724 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346832 8.332254 4.367485 15 6 0 -1.354418 7.107840 3.441630 16 6 0 -1.471171 7.876925 5.798362 17 6 0 -2.190561 7.235644 8.031528 18 6 0 -0.870979 7.018649 7.765212 19 6 0 2.981969 4.723788 11.286246 20 6 0 0.123613 6.437371 8.684355 21 6 0 -0.112473 6.380345 10.061755 22 6 0 0.818388 5.817816 10.916927 23 6 0 2.013412 5.306407 10.402799 24 6 0 2.264309 5.366676 9.029857 25 6 0 1.324674 5.928382 8.182150 26 6 0 0.058723 9.653788 2.719805 27 6 0 1.168863 9.310351 1.952778 28 6 0 1.266864 9.753456 0.645390 29 6 0 0.295530 10.538312 0.050609 30 6 0 -0.817124 10.888801 0.804692 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002395 11.814566 6.147868 33 1 0 0.888626 12.583479 3.500062 34 1 0 0.945322 8.005936 5.317359 35 1 0 -2.208102 8.961262 4.132524 36 1 0 -2.740505 7.011549 8.932609 37 1 0 -1.024844 6.794608 10.475516 38 1 0 0.629623 5.779440 11.983392 39 1 0 3.192165 4.971423 8.633055 40 1 0 1.514418 5.970818 7.116917 41 1 0 1.950859 8.701020 2.384544 42 1 0 0.412448 10.864225 -0.975669 43 1 0 -1.611962 11.500795 0.395479 44 1 0 -0.927143 11.085601 4.823352 45 1 0 -0.254342 10.104962 6.136240 46 1 0 -0.464705 6.500675 3.615418 47 1 0 -2.238542 6.494276 3.627270 48 1 0 -1.365813 7.414823 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468526 3.895188 5.601523 2.836408 0.000000 6 N 5.941232 5.196116 6.232348 3.089946 1.352118 7 N 7.652983 5.366710 5.653506 4.473264 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360992 9 N 9.344259 12.670437 13.201552 9.032717 10.132661 10 C 7.223336 5.871456 6.210233 4.053978 2.082861 11 C 6.630894 4.059552 5.231607 3.786484 1.345149 12 C 4.113025 3.000331 5.821063 2.421939 1.446947 13 C 4.043263 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847409 15 C 3.701015 3.808547 5.598561 2.951678 5.053428 16 C 1.736377 4.212669 7.168930 2.944443 4.266225 17 C 1.719250 6.320119 9.538664 5.000040 5.935847 18 C 2.540900 6.332729 8.802875 4.100832 5.337433 19 C 8.190256 11.558781 12.301854 8.003245 9.138899 20 C 3.985957 7.618192 9.510001 4.777722 6.036212 21 C 4.702077 8.696941 10.858527 6.093780 7.020755 22 C 6.074454 9.922232 11.660866 6.979749 7.924402 23 C 6.760553 10.195351 11.253555 6.785586 7.969822 24 C 6.291627 9.296962 9.958365 5.633300 7.115860 25 C 4.977300 7.979792 9.015304 4.498327 6.099959 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912363 2.344316 3.604249 4.792625 4.721437 31 C 5.598889 1.358205 4.058528 3.679693 3.692295 32 H 8.002582 6.945600 6.871620 4.782271 3.124724 33 H 6.827764 3.467173 4.998607 4.269089 2.134750 34 H 4.145756 4.777144 5.742488 0.975546 3.193690 35 H 2.841845 2.273528 6.216354 3.353539 4.124200 36 H 2.455347 7.231728 10.616986 6.063106 6.863546 37 H 4.426094 8.698970 11.377748 6.591604 7.270166 38 H 6.772662 10.780010 12.705984 7.999386 8.770033 39 H 7.115433 9.742430 9.805946 5.820234 7.443056 40 H 4.917231 7.367425 8.011195 3.651130 5.606884 41 H 6.571764 4.508057 2.586576 2.254010 3.769986 42 H 8.859714 4.504208 2.586969 5.985058 6.122850 43 H 7.344884 2.553704 4.504946 5.759096 5.450236 44 H 4.190024 2.293869 6.125116 3.357583 2.075242 45 H 3.523564 3.817224 6.768095 2.732918 2.039728 46 H 4.200592 4.644564 5.473273 2.609306 5.166145 47 H 3.440319 4.394061 6.573445 3.932697 5.958969 48 H 4.593698 3.479809 4.883604 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405324 0.000000 9 N 9.127628 11.195684 7.630030 0.000000 10 C 1.317289 1.358439 5.702902 9.877555 0.000000 11 C 2.201565 1.317425 5.651717 11.291423 2.085883 12 C 2.434166 3.601575 3.366747 10.030101 3.471991 13 C 3.305458 4.411155 2.973660 10.014691 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180155 10.371378 6.778244 16 C 4.701733 6.426039 1.299698 8.886656 5.971579 17 C 6.024712 8.043393 2.302629 7.750569 7.337483 18 C 5.222962 7.351335 1.381473 6.858664 6.522153 19 C 8.198835 10.327636 6.489940 1.156987 9.035064 20 C 5.596432 7.832380 2.467079 5.385032 6.807960 21 C 6.496074 8.747409 3.729605 4.825977 7.662632 22 C 7.214298 9.458669 4.874464 3.504821 8.268935 23 C 7.142340 9.340826 5.087481 2.591568 8.101166 24 C 6.330187 8.485307 4.253425 3.507516 7.291652 25 C 5.505198 7.692103 2.874889 4.829069 6.604157 26 C 4.049407 4.385667 4.434308 11.357788 4.680796 27 C 4.428626 4.484344 5.199636 11.543093 4.807038 28 C 5.516954 5.070733 6.545649 12.860901 5.664446 29 C 6.207325 5.543462 7.212755 13.939280 6.343548 30 C 5.943768 5.459937 6.686795 13.796034 6.248123 31 C 4.931894 4.901227 5.360138 12.569317 5.465818 32 H 2.097562 2.150169 6.317979 9.564740 1.080791 33 H 3.230396 2.144058 6.154376 12.243351 3.145152 34 H 3.198008 4.967338 1.952883 8.165277 4.324415 35 H 5.089132 6.144593 3.317533 10.940725 6.149936 36 H 6.896262 8.937457 3.344529 7.700271 8.193654 37 H 6.861434 9.070785 4.065386 5.629680 8.054687 38 H 8.040422 10.265471 5.831516 3.484194 9.062641 39 H 6.593110 8.630223 4.893831 3.489312 7.431975 40 H 5.103729 7.182389 2.528716 5.642978 6.180120 41 H 4.215584 4.531981 4.952704 10.747929 4.598492 42 H 7.154847 6.270294 8.285655 14.942878 7.170458 43 H 6.736188 6.136527 7.440091 14.699238 7.017250 44 H 3.260698 3.963288 4.084138 10.962306 4.120353 45 H 2.510911 4.179302 2.755033 9.206320 3.738938 46 H 5.626184 6.940565 3.005887 9.654580 6.647226 47 H 6.630826 7.919945 3.470573 10.541497 7.735751 48 H 6.094850 6.952461 4.187740 11.337934 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231242 4.806195 4.827128 3.916586 4.667187 18 C 6.671946 4.391130 4.280201 3.673764 4.351441 19 C 10.336899 8.958740 8.936019 8.923497 9.275019 20 C 7.371757 5.364806 5.292376 4.938436 5.488194 21 C 8.350954 6.398467 6.529380 6.144779 6.774787 22 C 9.221280 7.474599 7.595040 7.342054 7.890837 23 C 9.219812 7.666266 7.631695 7.541353 7.940108 24 C 8.340928 6.828344 6.606665 6.600962 6.881506 25 C 7.374098 5.634998 5.353986 5.240917 5.571462 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715940 3.580501 2.535355 3.621630 3.665335 28 C 4.381828 4.716009 3.805715 4.764999 4.657184 29 C 4.702324 5.073127 4.347236 5.118541 5.097989 30 C 4.384548 4.384827 3.844026 4.417015 4.640883 31 C 3.694736 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342239 2.648813 1.931197 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155233 5.767166 5.886474 4.952468 5.664041 37 H 8.594282 6.547973 6.815904 6.306827 7.048566 38 H 10.055321 8.333198 8.554536 8.271957 8.869203 39 H 8.587979 7.285967 6.949544 7.077625 7.224029 40 H 6.829200 5.151132 4.640635 4.617629 4.799039 41 H 3.990292 3.823663 2.730554 3.865593 3.818443 42 H 5.532898 6.119875 5.430001 6.168893 6.061747 43 H 5.036892 5.061329 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177779 46 H 6.056031 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267124 1.434582 2.793469 24 C 5.540552 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306997 6.776828 27 C 4.879857 7.248541 6.572461 10.556398 7.393286 28 C 6.129545 8.535116 7.920947 11.893989 8.770883 29 C 6.575779 8.987955 8.559432 12.933105 9.559751 30 C 5.868212 8.213346 7.964284 12.739838 9.098862 31 C 4.528701 6.855398 6.612107 11.493212 7.768671 32 H 6.751821 7.928897 7.026122 8.816083 7.098798 33 H 5.744778 7.656038 7.228766 11.259729 8.076929 34 H 2.467274 4.218273 3.204008 7.109715 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743444 2.723897 4.582590 2.157506 38 H 6.860567 5.068649 4.645480 2.670945 3.401848 39 H 6.182567 5.870458 4.631784 2.673000 3.401125 40 H 3.779625 4.020344 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804176 6.939059 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765588 8.657462 13.625007 9.866911 44 H 3.397383 5.168248 5.019741 9.875364 6.133308 45 H 2.561051 3.946397 3.543885 8.121164 4.481848 46 H 2.769888 4.797999 4.201684 8.595260 5.103357 47 H 2.685930 4.466478 4.389507 9.436540 5.581857 48 H 3.436698 5.699857 5.407988 10.257094 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040459 9.082102 9.041511 7.941077 6.731901 27 C 8.716781 9.626868 9.388700 8.175428 7.089927 28 C 10.096949 11.008853 10.748982 9.515147 8.452058 29 C 10.847959 11.858892 11.725689 10.547455 9.403858 30 C 10.320656 11.430095 11.458565 10.375087 9.144394 31 C 8.965940 10.097702 10.184759 9.151934 7.891081 32 H 7.860115 8.297158 8.025996 7.273382 6.779060 33 H 9.084982 10.039373 10.093003 9.195292 8.148767 34 H 5.125502 6.013247 5.855764 4.742158 3.559096 35 H 6.797689 8.066537 8.396159 7.543698 6.170765 36 H 2.929154 4.245967 5.260104 5.269082 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281452 9.077274 8.707452 7.441525 6.456924 42 H 11.924993 12.925357 12.764089 11.565595 10.443196 43 H 11.041031 12.202610 12.315041 11.278536 10.015381 44 H 7.088300 8.241850 8.554307 7.783711 6.553557 45 H 5.413185 6.510402 6.809725 6.096554 4.911502 46 H 6.457075 7.444774 7.323653 6.168438 4.938061 47 H 6.777592 7.933569 8.086900 7.122858 5.810652 48 H 7.837587 8.941637 8.944126 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647900 6.481402 7.248879 7.254953 33 H 3.143346 3.631251 4.037479 4.053788 3.611998 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089583 36 H 7.308627 8.323802 9.604949 10.027237 9.208448 37 H 8.336671 9.153053 10.518464 11.155151 10.503828 38 H 10.057362 10.647597 12.031174 12.851062 12.375863 39 H 8.167590 8.218646 9.506704 10.631986 10.600615 40 H 5.917593 6.159563 7.500019 8.501787 8.334676 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650643 4.732862 5.439516 5.223029 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673591 3.195736 3.931868 4.243828 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953898 4.925412 0.000000 35 H 2.823180 7.125533 4.807305 3.501508 0.000000 36 H 7.853488 8.734440 8.586592 5.257770 5.208229 37 H 9.127853 8.318752 9.264413 5.652915 6.806470 38 H 11.028365 9.047191 10.877909 7.035122 8.933801 39 H 9.452456 7.325383 9.465586 5.024979 8.083098 40 H 7.139346 6.424832 7.563103 2.775605 5.630853 41 H 3.363095 5.297696 4.176865 3.177366 4.518861 42 H 3.383894 8.033408 4.818168 6.932242 6.048320 43 H 2.131928 8.044217 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700324 3.637926 2.575057 45 H 4.093895 4.587231 3.794583 2.552580 3.023261 46 H 4.244817 7.389569 6.232601 2.674059 3.059627 47 H 4.434444 8.579522 6.846441 3.908773 2.518378 48 H 3.076382 7.890700 5.746282 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317567 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280798 4.949933 4.294680 0.000000 40 H 4.741753 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829102 10.120236 7.382048 5.480861 42 H 11.088651 12.237533 13.922624 11.609458 9.521014 43 H 9.711309 11.140020 13.116338 11.557248 9.248384 44 H 6.064006 7.097121 9.046824 8.298537 6.114136 45 H 4.854883 5.511935 7.326712 6.668262 4.602323 46 H 5.806270 6.889202 8.469990 6.394372 4.056867 47 H 5.354079 6.961447 8.863529 7.541190 5.151344 48 H 6.693223 8.111948 9.929906 8.103389 5.716824 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491636 6.394376 6.056847 4.763875 4.403372 47 H 4.895423 6.878317 5.991853 4.922464 4.823799 48 H 3.557346 5.139907 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937650414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2394 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000032 -0.000000484 -0.000000500 2 9 0.000000131 0.000000092 0.000000007 3 9 0.000000583 0.000000853 0.000000370 4 8 0.000000059 0.000000195 0.000000113 5 7 -0.000000134 0.000000050 0.000000391 6 7 -0.000000359 0.000000133 0.000000491 7 7 -0.000000294 0.000000333 0.000000761 8 7 0.000000014 -0.000000203 -0.000000220 9 7 -0.000000389 -0.000000469 -0.000000056 10 6 -0.000000322 0.000000202 0.000000729 11 6 -0.000000169 0.000000328 0.000000613 12 6 -0.000000171 -0.000000002 0.000000205 13 6 0.000000170 0.000000116 -0.000000027 14 6 0.000000140 -0.000000048 -0.000000217 15 6 0.000000445 0.000000099 -0.000000373 16 6 -0.000000000 -0.000000170 -0.000000320 17 6 -0.000000258 -0.000000576 -0.000000427 18 6 -0.000000147 -0.000000351 -0.000000383 19 6 -0.000000460 -0.000000384 -0.000000221 20 6 -0.000000192 -0.000000429 -0.000000217 21 6 -0.000000358 -0.000000586 -0.000000305 22 6 -0.000000312 -0.000000666 -0.000000287 23 6 -0.000000329 -0.000000420 -0.000000158 24 6 -0.000000124 -0.000000257 -0.000000022 25 6 -0.000000124 -0.000000238 -0.000000178 26 6 0.000000193 0.000000316 0.000000100 27 6 0.000000345 0.000000507 0.000000184 28 6 0.000000504 0.000000645 0.000000230 29 6 0.000000480 0.000000649 0.000000264 30 6 0.000000363 0.000000443 0.000000128 31 6 0.000000244 0.000000253 0.000000089 32 1 -0.000000394 0.000000261 0.000000841 33 1 -0.000000143 0.000000260 0.000000547 34 1 0.000000059 0.000000074 0.000000014 35 1 0.000000135 -0.000000080 -0.000000288 36 1 -0.000000276 -0.000000712 -0.000000550 37 1 -0.000000475 -0.000000712 -0.000000398 38 1 -0.000000547 -0.000000755 -0.000000319 39 1 -0.000000083 -0.000000088 -0.000000055 40 1 0.000000021 -0.000000063 -0.000000181 41 1 0.000000360 0.000000509 0.000000208 42 1 0.000000578 0.000000770 0.000000283 43 1 0.000000360 0.000000419 0.000000107 44 1 -0.000000167 -0.000000027 0.000000137 45 1 -0.000000206 -0.000000130 0.000000121 46 1 0.000000401 0.000000146 -0.000000343 47 1 0.000000396 -0.000000027 -0.000000554 48 1 0.000000483 0.000000226 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000357 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 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= 2.55D-11 DEPred=-7.06D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.43978183D-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= 1.62348929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.698740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928249 6.666794 2 9 0 -2.010742 10.807682 2.820758 3 9 0 2.349017 9.406355 -0.071948 4 8 0 1.087311 8.425773 4.448299 5 7 0 1.127531 11.186776 5.096723 6 7 0 2.119163 10.907676 5.972504 7 7 0 2.735339 12.581991 4.589405 8 7 0 -0.487349 7.382554 6.488941 9 7 0 3.761471 4.252729 11.999756 10 6 0 3.055883 11.767501 5.628257 11 6 0 1.517481 12.184090 4.282642 12 6 0 -0.104804 10.428551 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346835 8.332256 4.367485 15 6 0 -1.354426 7.107844 3.441628 16 6 0 -1.471173 7.876924 5.798361 17 6 0 -2.190566 7.235633 8.031524 18 6 0 -0.870981 7.018645 7.765211 19 6 0 2.981974 4.723803 11.286249 20 6 0 0.123612 6.437372 8.684354 21 6 0 -0.112481 6.380332 10.061753 22 6 0 0.818382 5.817808 10.916925 23 6 0 2.013415 5.306418 10.402801 24 6 0 2.264319 5.366699 9.029861 25 6 0 1.324682 5.928401 8.182153 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168859 9.310347 1.952776 28 6 0 1.266860 9.753454 0.645389 29 6 0 0.295528 10.538314 0.050610 30 6 0 -0.817123 10.888806 0.804694 31 6 0 -0.912045 10.444210 2.109790 32 1 0 4.002404 11.814548 6.147867 33 1 0 0.888636 12.583474 3.500063 34 1 0 0.945319 8.005933 5.317358 35 1 0 -2.208103 8.961266 4.132526 36 1 0 -2.740510 7.011533 8.932602 37 1 0 -1.024859 6.794582 10.475512 38 1 0 0.629611 5.779422 11.983389 39 1 0 3.192182 4.971460 8.633061 40 1 0 1.514431 5.970847 7.116921 41 1 0 1.950853 8.701013 2.384541 42 1 0 0.412446 10.864228 -0.975668 43 1 0 -1.611959 11.500804 0.395484 44 1 0 -0.927138 11.085602 4.823355 45 1 0 -0.254339 10.104959 6.136241 46 1 0 -0.464713 6.500677 3.615413 47 1 0 -2.238550 6.494280 3.627268 48 1 0 -1.365822 7.414829 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794379 0.000000 5 N 5.468535 3.895187 5.601525 2.836408 0.000000 6 N 5.941241 5.196115 6.232351 3.089945 1.352118 7 N 7.652994 5.366709 5.653506 4.473261 2.188389 8 N 2.551934 5.244788 7.428728 2.780662 4.360987 9 N 9.344259 12.670432 13.201550 9.032714 10.132646 10 C 7.223346 5.871455 6.210234 4.053976 2.082861 11 C 6.630905 4.059551 5.231607 3.786481 1.345149 12 C 4.113034 3.000331 5.821064 2.421939 1.446947 13 C 4.043267 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847409 15 C 3.701009 3.808548 5.598558 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266225 17 C 1.719250 6.320123 9.538664 5.000041 5.935853 18 C 2.540901 6.332730 8.802875 4.100832 5.337433 19 C 8.190256 11.558777 12.301852 8.003243 9.138884 20 C 3.985958 7.618191 9.510001 4.777721 6.036206 21 C 4.702077 8.696944 10.858530 6.093784 7.020759 22 C 6.074454 9.922233 11.660868 6.979752 7.924402 23 C 6.760553 10.195348 11.253554 6.785584 7.969810 24 C 6.291628 9.296956 9.958359 5.633293 7.115838 25 C 4.977302 7.979786 9.015298 4.498320 6.099939 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032009 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155191 30 C 6.912367 2.344316 3.604249 4.792625 4.721438 31 C 5.598893 1.358205 4.058528 3.679693 3.692295 32 H 8.002591 6.945600 6.871621 4.782269 3.124724 33 H 6.827775 3.467172 4.998606 4.269087 2.134750 34 H 4.145759 4.777144 5.742487 0.975546 3.193687 35 H 2.841846 2.273530 6.216354 3.353539 4.124200 36 H 2.455347 7.231732 10.616986 6.063107 6.863553 37 H 4.426093 8.698977 11.377755 6.591612 7.270181 38 H 6.772662 10.780013 12.705989 7.999391 8.770038 39 H 7.115434 9.742421 9.805937 5.820223 7.443025 40 H 4.917233 7.367417 8.011184 3.651114 5.606853 41 H 6.571764 4.508057 2.586576 2.254010 3.769988 42 H 8.859716 4.504208 2.586969 5.985058 6.122852 43 H 7.344888 2.553703 4.504946 5.759096 5.450236 44 H 4.190035 2.293868 6.125117 3.357583 2.075242 45 H 3.523575 3.817224 6.768096 2.732918 2.039728 46 H 4.200586 4.644564 5.473269 2.609305 5.166144 47 H 3.440309 4.394063 6.573443 3.932697 5.958969 48 H 4.593693 3.479809 4.883603 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405318 0.000000 9 N 9.127609 11.195662 7.630030 0.000000 10 C 1.317289 1.358439 5.702896 9.877532 0.000000 11 C 2.201565 1.317425 5.651712 11.291405 2.085883 12 C 2.434166 3.601575 3.366743 10.030091 3.471992 13 C 3.305458 4.411153 2.973658 10.014687 4.294754 14 C 4.606736 5.896918 2.478149 10.049323 5.724891 15 C 5.736713 6.928915 3.180158 10.371385 6.778243 16 C 4.701733 6.426039 1.299697 8.886656 5.971579 17 C 6.024718 8.043399 2.302628 7.750569 7.337489 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198817 10.327617 6.489940 1.156987 9.035043 20 C 5.596425 7.832373 2.467080 5.385032 6.807952 21 C 6.496078 8.747414 3.729606 4.825977 7.662637 22 C 7.214297 9.458669 4.874465 3.504821 8.268934 23 C 7.142325 9.340809 5.087481 2.591568 8.101148 24 C 6.330160 8.485278 4.253424 3.507516 7.291621 25 C 5.505173 7.692078 2.874888 4.829069 6.604130 26 C 4.049408 4.385665 4.434307 11.357785 4.680796 27 C 4.428628 4.484342 5.199635 11.543090 4.807038 28 C 5.516956 5.070731 6.545648 12.860898 5.664447 29 C 6.207327 5.543461 7.212754 13.939277 6.343549 30 C 5.943769 5.459936 6.686794 13.796030 6.248123 31 C 4.931895 4.901226 5.360137 12.569313 5.465818 32 H 2.097562 2.150169 6.317973 9.564714 1.080791 33 H 3.230396 2.144058 6.154372 12.243336 3.145152 34 H 3.198005 4.967333 1.952882 8.165274 4.324410 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896270 8.937466 3.344529 7.700272 8.193662 37 H 6.861450 9.070803 4.065388 5.629679 8.054704 38 H 8.040428 10.265478 5.831517 3.484193 9.062648 39 H 6.593071 8.630182 4.893830 3.489312 7.431930 40 H 5.103691 7.182352 2.528715 5.642978 6.180080 41 H 4.215586 4.531979 4.952703 10.747927 4.598492 42 H 7.154849 6.270293 8.285654 14.942875 7.170459 43 H 6.736188 6.136526 7.440091 14.699234 7.017250 44 H 3.260698 3.963288 4.084134 10.962296 4.120353 45 H 2.510911 4.179302 2.755028 9.206309 3.738939 46 H 5.626183 6.940561 3.005891 9.654590 6.647223 47 H 6.630826 7.919943 3.470577 10.541506 7.735750 48 H 6.094851 6.952460 4.187743 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806201 4.827131 3.916586 4.667184 18 C 6.671946 4.391130 4.280202 3.673765 4.351442 19 C 10.336882 8.958731 8.936015 8.923498 9.275025 20 C 7.371751 5.364803 5.292375 4.938437 5.488197 21 C 8.350959 6.398471 6.529383 6.144780 6.774789 22 C 9.221280 7.474600 7.595042 7.342055 7.890840 23 C 9.219798 7.666258 7.631692 7.541354 7.940115 24 C 8.340904 6.828329 6.606658 6.600962 6.881515 25 C 7.374077 5.634983 5.353979 5.240917 5.571470 26 C 3.312531 2.514834 1.525451 2.537102 2.999975 27 C 3.715939 3.580502 2.535355 3.621630 3.665333 28 C 4.381827 4.716009 3.805715 4.764998 4.657182 29 C 4.702323 5.073128 4.347236 5.118541 5.097988 30 C 4.384547 4.384827 3.844026 4.417015 4.640883 31 C 3.694735 3.103789 2.557415 3.121952 3.619508 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583173 4.880840 5.917539 34 H 4.342235 2.648812 1.931196 2.502542 3.100606 35 H 4.928398 2.743329 2.164446 1.092082 2.154364 36 H 8.155242 5.767173 5.886477 4.952467 5.664037 37 H 8.594297 6.547984 6.815911 6.306830 7.048566 38 H 10.055327 8.333202 8.554539 8.271958 8.869205 39 H 8.587945 7.285945 6.949533 7.077624 7.224040 40 H 6.829168 5.151110 4.640623 4.617628 4.799050 41 H 3.990291 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119875 5.430001 6.168893 6.061746 43 H 5.036891 5.061328 4.689296 5.087906 5.351954 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056028 4.216841 2.778459 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306994 6.776827 27 C 4.879856 7.248541 6.572461 10.556395 7.393285 28 C 6.129544 8.535116 7.920947 11.893986 8.770882 29 C 6.575780 8.987956 8.559432 12.933102 9.559750 30 C 5.868213 8.213348 7.964285 12.739835 9.098862 31 C 4.528702 6.855401 6.612108 11.493209 7.768670 32 H 6.751821 7.928903 7.026120 8.816060 7.098790 33 H 5.744779 7.656045 7.228766 11.259715 8.076924 34 H 2.467275 4.218274 3.204009 7.109712 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821453 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020347 2.684838 4.592613 2.146828 41 H 4.903423 7.154517 6.304342 9.804174 6.939058 42 H 7.639337 10.053451 9.635282 13.952128 10.629981 43 H 6.507181 8.765591 8.657463 13.625004 9.866911 44 H 3.397385 5.168255 5.019741 9.875355 6.133305 45 H 2.561052 3.946404 3.543885 8.121154 4.481843 46 H 2.769888 4.797996 4.201687 8.595270 5.103362 47 H 2.685929 4.466472 4.389507 9.436548 5.581860 48 H 3.436698 5.699854 5.407990 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082104 9.041509 7.941070 6.731895 27 C 8.716784 9.626870 9.388698 8.175422 7.089921 28 C 10.096952 11.008855 10.748980 9.515141 8.452052 29 C 10.847962 11.858894 11.725687 10.547449 9.403853 30 C 10.320659 11.430097 11.458563 10.375082 9.144389 31 C 8.965943 10.097703 10.184757 9.151928 7.891076 32 H 7.860120 8.297156 8.025977 7.273347 6.779030 33 H 9.084986 10.039373 10.092991 9.195271 8.148748 34 H 5.125506 6.013249 5.855762 4.742151 3.559088 35 H 6.797690 8.066537 8.396159 7.543697 6.170763 36 H 2.929152 4.245966 5.260105 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281455 9.077277 8.707450 7.441518 6.456917 42 H 11.924996 12.925359 12.764087 11.565589 10.443191 43 H 11.041034 12.202612 12.315038 11.278530 10.015376 44 H 7.088303 8.241850 8.554299 7.783696 6.553544 45 H 5.413189 6.510402 6.809716 6.096538 4.911486 46 H 6.457078 7.444779 7.323661 6.168450 4.938071 47 H 6.777592 7.933571 8.086907 7.122870 5.810664 48 H 7.837589 8.941641 8.944133 7.835863 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481402 7.248879 7.254952 33 H 3.143345 3.631250 4.037478 4.053786 3.611997 34 H 3.201369 3.615505 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308629 8.323803 9.604949 10.027238 9.208450 37 H 8.336678 9.153060 10.518471 11.155158 10.503835 38 H 10.057366 10.647601 12.031179 12.851066 12.375866 39 H 8.167580 8.218636 9.506694 10.631977 10.600606 40 H 5.917582 6.159551 7.500009 8.501778 8.334667 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319369 3.650640 4.732858 5.439513 5.223027 47 H 4.010416 4.727007 5.639301 5.963912 5.412877 48 H 2.673591 3.195735 3.931867 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953893 4.925409 0.000000 35 H 2.823181 7.125533 4.807306 3.501508 0.000000 36 H 7.853492 8.734449 8.586601 5.257772 5.208229 37 H 9.127860 8.318771 9.264428 5.652923 6.806472 38 H 11.028369 9.047198 10.877915 7.035126 8.933801 39 H 9.452446 7.325333 9.465556 5.024968 8.083096 40 H 7.139337 6.424789 7.563075 2.775588 5.630851 41 H 3.363095 5.297696 4.176864 3.177365 4.518861 42 H 3.383894 8.033408 4.818166 6.932241 6.048321 43 H 2.131928 8.044217 4.130806 6.555809 4.557425 44 H 2.788377 5.156169 2.700325 3.637924 2.575057 45 H 4.093895 4.587231 3.794583 2.552579 3.023260 46 H 4.244816 7.389566 6.232598 2.674062 3.059627 47 H 4.434445 8.579520 6.846440 3.908775 2.518379 48 H 3.076382 7.890699 5.746280 3.772780 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709896 2.457949 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829109 10.120241 7.382037 5.480848 42 H 11.088652 12.237540 13.922628 11.609449 9.521005 43 H 9.711312 11.140026 13.116341 11.557239 9.248376 44 H 6.064014 7.097132 9.046828 8.298517 6.114116 45 H 4.854891 5.511948 7.326716 6.668240 4.602299 46 H 5.806267 6.889202 8.469993 6.394387 4.056882 47 H 5.354072 6.961442 8.863528 7.541206 5.151361 48 H 6.693219 8.111948 9.929909 8.103399 5.716834 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491631 6.394373 6.056846 4.763875 4.403372 47 H 4.895420 6.878317 5.991855 4.922464 4.823799 48 H 3.557345 5.139906 4.555420 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939512867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2054 96. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 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 0.000000026 -0.000000447 -0.000000502 2 9 0.000000153 0.000000065 0.000000016 3 9 0.000000547 0.000000875 0.000000399 4 8 0.000000018 0.000000203 0.000000107 5 7 -0.000000100 0.000000056 0.000000343 6 7 -0.000000291 0.000000067 0.000000580 7 7 -0.000000488 0.000000368 0.000000768 8 7 0.000000112 -0.000000280 -0.000000087 9 7 -0.000000366 -0.000000481 -0.000000048 10 6 -0.000000377 0.000000155 0.000000690 11 6 0.000000052 0.000000483 0.000000512 12 6 -0.000000286 -0.000000047 0.000000248 13 6 0.000000310 0.000000132 -0.000000062 14 6 0.000000089 -0.000000129 -0.000000240 15 6 0.000000515 0.000000089 -0.000000401 16 6 -0.000000155 -0.000000117 -0.000000392 17 6 -0.000000158 -0.000000574 -0.000000414 18 6 -0.000000162 -0.000000376 -0.000000348 19 6 -0.000000378 -0.000000456 -0.000000117 20 6 -0.000000181 -0.000000425 -0.000000254 21 6 -0.000000380 -0.000000515 -0.000000420 22 6 -0.000000395 -0.000000620 -0.000000213 23 6 -0.000000336 -0.000000405 -0.000000197 24 6 -0.000000108 -0.000000257 -0.000000168 25 6 -0.000000240 -0.000000222 -0.000000143 26 6 0.000000181 0.000000337 0.000000096 27 6 0.000000309 0.000000545 0.000000198 28 6 0.000000614 0.000000588 0.000000191 29 6 0.000000447 0.000000665 0.000000278 30 6 0.000000331 0.000000454 0.000000097 31 6 0.000000229 0.000000226 0.000000168 32 1 -0.000000408 0.000000260 0.000000852 33 1 -0.000000148 0.000000212 0.000000575 34 1 0.000000050 0.000000075 0.000000042 35 1 0.000000140 -0.000000079 -0.000000296 36 1 -0.000000275 -0.000000716 -0.000000546 37 1 -0.000000471 -0.000000697 -0.000000401 38 1 -0.000000535 -0.000000748 -0.000000296 39 1 -0.000000085 -0.000000120 -0.000000051 40 1 0.000000011 -0.000000081 -0.000000176 41 1 0.000000369 0.000000517 0.000000204 42 1 0.000000583 0.000000774 0.000000263 43 1 0.000000360 0.000000414 0.000000094 44 1 -0.000000145 -0.000000014 0.000000122 45 1 -0.000000204 -0.000000124 0.000000134 46 1 0.000000371 0.000000152 -0.000000349 47 1 0.000000376 -0.000000024 -0.000000547 48 1 0.000000479 0.000000243 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 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 0.000000209 RMS 0.000000046 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= -7.73D-12 DEPred=-1.70D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.26248923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87997 0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00001 0.00001 3.11377 D10 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 -0.00001 -0.00001 -3.11146 D13 0.03728 -0.00000 0.00000 -0.00001 -0.00001 0.03727 D14 -1.57842 -0.00000 0.00000 -0.00001 -0.00001 -1.57843 D15 2.56202 -0.00000 0.00000 -0.00001 -0.00001 2.56202 D16 0.52063 -0.00000 0.00000 -0.00001 -0.00001 0.52063 D17 1.52651 0.00000 0.00000 0.00001 0.00001 1.52652 D18 -0.61623 0.00000 0.00000 0.00001 0.00001 -0.61622 D19 -2.65762 0.00000 0.00000 0.00001 0.00001 -2.65761 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D25 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D28 0.01218 -0.00000 0.00000 0.00000 0.00000 0.01218 D29 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-0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.095653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973890 7.928257 6.666793 2 9 0 -2.010748 10.807666 2.820757 3 9 0 2.349028 9.406382 -0.071945 4 8 0 1.087320 8.425780 4.448301 5 7 0 1.127517 11.186785 5.096724 6 7 0 2.119146 10.907696 5.972510 7 7 0 2.735309 12.582025 4.589421 8 7 0 -0.487341 7.382543 6.488936 9 7 0 3.761455 4.252698 11.999756 10 6 0 3.055857 11.767534 5.628272 11 6 0 1.517458 12.184108 4.282648 12 6 0 -0.104812 10.428550 5.106724 13 6 0 -0.056361 9.192570 4.169298 14 6 0 -1.346825 8.332244 4.367479 15 6 0 -1.354400 7.107831 3.441623 16 6 0 -1.471165 7.876916 5.798356 17 6 0 -2.190556 7.235643 8.031525 18 6 0 -0.870974 7.018646 7.765209 19 6 0 2.981962 4.723777 11.286248 20 6 0 0.123616 6.437368 8.684353 21 6 0 -0.112443 6.380406 10.061760 22 6 0 0.818415 5.817874 10.916933 23 6 0 2.013408 5.306399 10.402800 24 6 0 2.264278 5.366604 9.029850 25 6 0 1.324646 5.928314 8.182141 26 6 0 0.058725 9.653790 2.719805 27 6 0 1.168867 9.310360 1.952777 28 6 0 1.266866 9.753470 0.645390 29 6 0 0.295528 10.538322 0.050611 30 6 0 -0.817128 10.888803 0.804694 31 6 0 -0.912047 10.444204 2.109789 32 1 0 4.002374 11.814593 6.147888 33 1 0 0.888612 12.583483 3.500066 34 1 0 0.945327 8.005936 5.317358 35 1 0 -2.208097 8.961247 4.132514 36 1 0 -2.740497 7.011547 8.932606 37 1 0 -1.024789 6.794724 10.475522 38 1 0 0.629673 5.779549 11.983404 39 1 0 3.192110 4.971299 8.633043 40 1 0 1.514367 5.970703 7.116902 41 1 0 1.950866 8.701032 2.384541 42 1 0 0.412445 10.864238 -0.975666 43 1 0 -1.611968 11.500793 0.395482 44 1 0 -0.927151 11.085594 4.823353 45 1 0 -0.254344 10.104956 6.136240 46 1 0 -0.464687 6.500668 3.615417 47 1 0 -2.238524 6.494265 3.627256 48 1 0 -1.365788 7.414817 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654317 4.233237 4.794383 0.000000 5 N 5.468516 3.895184 5.601523 2.836409 0.000000 6 N 5.941221 5.196112 6.232354 3.089949 1.352118 7 N 7.652972 5.366710 5.653517 4.473271 2.188389 8 N 2.551934 5.244785 7.428733 2.780664 4.360995 9 N 9.344255 12.670436 13.201567 9.032723 10.132672 10 C 7.223325 5.871454 6.210243 4.053984 2.082861 11 C 6.630884 4.059551 5.231611 3.786487 1.345149 12 C 4.113014 3.000327 5.821063 2.421938 1.446947 13 C 4.043259 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993468 5.875507 2.437281 3.847410 15 C 3.701023 3.808548 5.598560 2.951675 5.053428 16 C 1.736377 4.212664 7.168931 2.944443 4.266224 17 C 1.719250 6.320109 9.538666 5.000039 5.935839 18 C 2.540899 6.332721 8.802878 4.100831 5.337430 19 C 8.190252 11.558780 12.301867 8.003250 9.138909 20 C 3.985956 7.618186 9.510008 4.777723 6.036212 21 C 4.702077 8.696914 10.858515 6.093760 7.020710 22 C 6.074454 9.922210 11.660858 6.979734 7.924366 23 C 6.760549 10.195348 11.253567 6.785590 7.969829 24 C 6.291622 9.296979 9.958396 5.633327 7.115912 25 C 4.977295 7.979810 9.015334 4.498358 6.100015 26 C 5.268106 2.371569 3.619470 2.356632 3.023596 27 C 6.426088 3.620120 2.345527 2.648919 3.661568 28 C 7.587668 4.072628 1.343917 4.032013 4.678480 29 C 7.827861 3.614577 2.348014 4.942615 5.155188 30 C 6.912356 2.344317 3.604249 4.792627 4.721435 31 C 5.598881 1.358205 4.058528 3.679693 3.692293 32 H 8.002570 6.945598 6.871634 4.782278 3.124723 33 H 6.827753 3.467171 4.998605 4.269090 2.134750 34 H 4.145754 4.777142 5.742491 0.975546 3.193693 35 H 2.841845 2.273525 6.216350 3.353538 4.124201 36 H 2.455349 7.231718 10.616988 6.063104 6.863537 37 H 4.426094 8.698922 11.377718 6.591566 7.270082 38 H 6.772664 10.779976 12.705965 7.999360 8.769973 39 H 7.115427 9.742462 9.805996 5.820279 7.443142 40 H 4.917222 7.367462 8.011246 3.651192 5.606985 41 H 6.571765 4.508056 2.586576 2.254014 3.769988 42 H 8.859709 4.504208 2.586970 5.985061 6.122849 43 H 7.344875 2.553705 4.504946 5.759097 5.450234 44 H 4.190011 2.293864 6.125116 3.357583 2.075242 45 H 3.523554 3.817221 6.768095 2.732916 2.039727 46 H 4.200597 4.644569 5.473281 2.609307 5.166147 47 H 3.440332 4.394058 6.573442 3.932697 5.958969 48 H 4.593706 3.479812 4.883597 3.355279 5.267479 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405329 0.000000 9 N 9.127643 11.195701 7.630029 0.000000 10 C 1.317288 1.358439 5.702906 9.877573 0.000000 11 C 2.201566 1.317425 5.651721 11.291437 2.085883 12 C 2.434165 3.601576 3.366748 10.030107 3.471991 13 C 3.305459 4.411159 2.973661 10.014696 4.294758 14 C 4.606737 5.896923 2.478149 10.049322 5.724895 15 C 5.736714 6.928921 3.180153 10.371374 6.778247 16 C 4.701733 6.426040 1.299698 8.886655 5.971580 17 C 6.024703 8.043383 2.302629 7.750564 7.337473 18 C 5.222958 7.351332 1.381473 6.858663 6.522150 19 C 8.198848 10.327652 6.489939 1.156987 9.035080 20 C 5.596433 7.832382 2.467079 5.385031 6.807961 21 C 6.496022 8.747357 3.729598 4.825977 7.662577 22 C 7.214257 9.458627 4.874459 3.504821 8.268890 23 C 7.142350 9.340837 5.087480 2.591568 8.101178 24 C 6.330251 8.485374 4.253429 3.507516 7.291724 25 C 5.505265 7.692170 2.874896 4.829069 6.604229 26 C 4.049409 4.385672 4.434310 11.357795 4.680800 27 C 4.428631 4.484353 5.199639 11.543104 4.807047 28 C 5.516958 5.070742 6.545652 12.860913 5.664455 29 C 6.207327 5.543469 7.212756 13.939289 6.343554 30 C 5.943769 5.459942 6.686794 13.796040 6.248126 31 C 4.931894 4.901230 5.360137 12.569320 5.465820 32 H 2.097562 2.150169 6.317984 9.564761 1.080791 33 H 3.230396 2.144058 6.154378 12.243363 3.145152 34 H 3.198013 4.967345 1.952883 8.165281 4.324422 35 H 5.089134 6.144595 3.317534 10.940726 6.149939 36 H 6.896251 8.937445 3.344529 7.700263 8.193641 37 H 6.861339 9.070687 4.065372 5.629682 8.054585 38 H 8.040353 10.265397 5.831509 3.484193 9.062563 39 H 6.593215 8.630335 4.893839 3.489311 7.432094 40 H 5.103851 7.182509 2.528729 5.642979 6.180248 41 H 4.215591 4.531992 4.952709 10.747942 4.598503 42 H 7.154849 6.270301 8.285656 14.942888 7.170464 43 H 6.736187 6.136530 7.440090 14.699242 7.017252 44 H 3.260696 3.963287 4.084138 10.962311 4.120351 45 H 2.510908 4.179299 2.755035 9.206324 3.738934 46 H 5.626187 6.940574 3.005882 9.654574 6.647233 47 H 6.630828 7.919949 3.470575 10.541496 7.735755 48 H 6.094846 6.952461 4.187737 11.337928 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975921 2.527141 1.506716 2.481797 17 C 7.231234 4.806187 4.827126 3.916586 4.667193 18 C 6.671944 4.391126 4.280200 3.673764 4.351442 19 C 10.336911 8.958745 8.936022 8.923497 9.275014 20 C 7.371758 5.364805 5.292376 4.938436 5.488193 21 C 8.350908 6.398430 6.529358 6.144771 6.774793 22 C 9.221243 7.474570 7.595024 7.342048 7.890841 23 C 9.219821 7.666270 7.631698 7.541352 7.940105 24 C 8.340984 6.828381 6.606689 6.600968 6.881495 25 C 7.374157 5.635039 5.354014 5.240924 5.571451 26 C 3.312535 2.514833 1.525451 2.537102 2.999975 27 C 3.715944 3.580502 2.535355 3.621630 3.665334 28 C 4.381831 4.716009 3.805715 4.764998 4.657184 29 C 4.702325 5.073126 4.347236 5.118540 5.097989 30 C 4.384549 4.384825 3.844025 4.417013 4.640884 31 C 3.694737 3.103787 2.557413 3.121950 3.619508 32 H 3.128972 4.458040 5.221412 6.626502 7.627090 33 H 1.080455 2.865656 3.583174 4.880842 5.917540 34 H 4.342244 2.648814 1.931197 2.502540 3.100600 35 H 4.928401 2.743331 2.164447 1.092082 2.154362 36 H 8.155224 5.767158 5.886472 4.952469 5.664047 37 H 8.594194 6.547903 6.815862 6.306811 7.048575 38 H 10.055257 8.333151 8.554508 8.271947 8.869211 39 H 8.588074 7.286028 6.949584 7.077635 7.224013 40 H 6.829305 5.151209 4.640688 4.617642 4.799016 41 H 3.990297 3.823665 2.730555 3.865593 3.818441 42 H 5.532899 6.119873 5.430001 6.168892 6.061747 43 H 5.036892 5.061326 4.689295 5.087904 5.351956 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732130 4.177779 46 H 6.056038 4.216843 2.778463 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172838 1.092061 48 H 5.884247 4.246036 2.832830 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607392 5.701689 0.000000 20 C 3.597861 2.533538 1.473743 4.228049 0.000000 21 C 4.718293 3.028504 2.501373 3.717409 1.398649 22 C 5.973413 4.403357 3.772168 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540555 4.933102 3.762759 2.453494 2.418333 25 C 4.158851 3.753457 2.486645 3.719286 1.397793 26 C 3.869796 6.254684 5.767532 10.307002 6.776829 27 C 4.879857 7.248542 6.572463 10.556408 7.393291 28 C 6.129545 8.535116 7.920949 11.893999 8.770887 29 C 6.575778 8.987953 8.559431 12.933113 9.559753 30 C 5.868209 8.213341 7.964281 12.739843 9.098862 31 C 4.528698 6.855392 6.612103 11.493215 7.768669 32 H 6.751822 7.928887 7.026119 8.816102 7.098800 33 H 5.744776 7.656029 7.228762 11.259739 8.076929 34 H 2.467274 4.218272 3.204007 7.109719 3.804244 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490501 1.079167 2.204084 6.596974 2.931630 37 H 4.821439 2.743455 2.723894 4.582592 2.157505 38 H 6.860561 5.068654 4.645479 2.670944 3.401847 39 H 6.182572 5.870449 4.631783 2.672999 3.401124 40 H 3.779632 4.020331 2.684835 4.592615 2.146827 41 H 4.903427 7.154521 6.304346 9.804188 6.939066 42 H 7.639336 10.053448 9.635281 13.952140 10.629984 43 H 6.507177 8.765582 8.657458 13.625011 9.866909 44 H 3.397380 5.168238 5.019735 9.875368 6.133305 45 H 2.561050 3.946388 3.543880 8.121167 4.481845 46 H 2.769888 4.798002 4.201683 8.595254 5.103354 47 H 2.685934 4.466490 4.389513 9.436539 5.581861 48 H 3.436698 5.699863 5.407988 10.257089 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040439 9.082086 9.041515 7.941101 6.731928 27 C 8.716765 9.626857 9.388708 8.175457 7.089957 28 C 10.096934 11.008842 10.748990 9.515176 8.452087 29 C 10.847940 11.858878 11.725695 10.547481 9.403884 30 C 10.320634 11.430078 11.458568 10.375111 9.144417 31 C 8.965917 10.097684 10.184761 9.151956 7.891104 32 H 7.860057 8.297109 8.026010 7.273461 6.779137 33 H 9.084938 10.039338 10.093010 9.195342 8.148818 34 H 5.125483 6.013233 5.855767 4.742183 3.559127 35 H 6.797681 8.066530 8.396160 7.543705 6.170773 36 H 2.929163 4.245971 5.260096 5.269067 4.273404 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141652 1.082833 41 H 8.281439 9.077266 8.707463 7.441556 6.456956 42 H 11.924975 12.925344 12.764095 11.565622 10.443222 43 H 11.041008 12.202592 12.315042 11.278557 10.015403 44 H 7.088262 8.241820 8.554309 7.783744 6.553594 45 H 5.413143 6.510370 6.809727 6.096590 4.911544 46 H 6.457080 7.444777 7.323647 6.168423 4.938044 47 H 6.777613 7.933586 8.086900 7.122841 5.810634 48 H 7.837589 8.941638 8.944121 7.835845 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382010 32 H 5.654484 5.647911 6.481413 7.248887 7.254957 33 H 3.143346 3.631251 4.037478 4.053785 3.611997 34 H 3.201370 3.615508 4.998454 5.879952 5.637491 35 H 2.759320 4.034479 4.986283 5.041551 4.089578 36 H 7.308625 8.323803 9.604949 10.027234 9.208443 37 H 8.336631 9.153018 10.518429 11.155112 10.503786 38 H 10.057336 10.647575 12.031152 12.851036 12.375834 39 H 8.167632 8.218693 9.506751 10.632031 10.600655 40 H 5.917642 6.159616 7.500069 8.501834 8.334719 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319377 3.650650 4.732870 5.439524 5.223036 47 H 4.010414 4.727006 5.639299 5.963908 5.412872 48 H 2.673586 3.195728 3.931862 4.243825 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953906 4.925414 0.000000 35 H 2.823176 7.125536 4.807306 3.501508 0.000000 36 H 7.853483 8.734427 8.586582 5.257769 5.208231 37 H 9.127809 8.318645 9.264330 5.652880 6.806452 38 H 11.028336 9.047105 10.877849 7.035099 8.933791 39 H 9.452494 7.325516 9.465670 5.025020 8.083111 40 H 7.139389 6.424968 7.563196 2.775669 5.630867 41 H 3.363095 5.297710 4.176866 3.177370 4.518859 42 H 3.383894 8.033416 4.818165 6.932244 6.048315 43 H 2.131928 8.044220 4.130806 6.555810 4.557419 44 H 2.788375 5.156166 2.700325 3.637926 2.575059 45 H 4.093894 4.587226 3.794582 2.552580 3.023266 46 H 4.244823 7.389577 6.232606 2.674056 3.059627 47 H 4.434440 8.579527 6.846440 3.908773 2.518375 48 H 3.076382 7.890699 5.746278 3.772769 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317598 0.000000 38 H 4.709909 2.457953 0.000000 39 H 6.280779 4.949934 4.294679 0.000000 40 H 4.741731 4.290298 4.949957 2.472310 0.000000 41 H 8.230456 8.829072 10.120217 7.382098 5.480918 42 H 11.088649 12.237495 13.922599 11.609503 9.521059 43 H 9.711302 11.139976 13.116308 11.557287 9.248424 44 H 6.063996 7.097050 9.046776 8.298594 6.114204 45 H 4.854874 5.511859 7.326662 6.668321 4.602401 46 H 5.806274 6.889211 8.469997 6.394350 4.056836 47 H 5.354092 6.961479 8.863555 7.541162 5.151305 48 H 6.693230 8.111952 9.929910 8.103374 5.716806 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499711 0.000000 45 H 4.572658 7.183336 6.061996 1.771438 0.000000 46 H 3.491641 6.394384 6.056855 4.763877 4.403372 47 H 4.895421 6.878313 5.991849 4.922463 4.823801 48 H 3.557336 5.139904 4.555422 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935165891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000032 0.000014 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3631 725. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000328 -0.000000494 -0.000000458 2 9 0.000000023 0.000000145 -0.000000125 3 9 0.000000690 0.000000801 0.000000274 4 8 0.000000357 0.000000173 0.000000023 5 7 -0.000000557 0.000000207 0.000000435 6 7 -0.000000109 0.000000188 0.000000398 7 7 -0.000000036 0.000000172 0.000000805 8 7 -0.000000251 -0.000000097 -0.000000582 9 7 -0.000000525 -0.000000410 -0.000000186 10 6 -0.000000143 0.000000417 0.000000829 11 6 -0.000000577 -0.000000086 0.000000702 12 6 0.000000119 0.000000083 0.000000009 13 6 -0.000000323 0.000000076 0.000000299 14 6 0.000000314 0.000000201 -0.000000198 15 6 0.000000074 0.000000034 -0.000000341 16 6 0.000000267 -0.000000331 -0.000000130 17 6 -0.000000287 -0.000000370 -0.000000543 18 6 -0.000000083 -0.000000490 -0.000000242 19 6 -0.000000276 -0.000000457 -0.000000049 20 6 -0.000000247 -0.000000349 -0.000000335 21 6 -0.000000370 -0.000000718 -0.000000127 22 6 -0.000000588 -0.000000514 -0.000000346 23 6 -0.000000186 -0.000000521 -0.000000091 24 6 -0.000000249 -0.000000201 -0.000000164 25 6 0.000000178 -0.000000224 -0.000000289 26 6 0.000000371 0.000000219 0.000000056 27 6 0.000000452 0.000000391 0.000000221 28 6 0.000000279 0.000000777 0.000000396 29 6 0.000000529 0.000000584 0.000000124 30 6 0.000000389 0.000000420 0.000000241 31 6 0.000000236 0.000000425 -0.000000096 32 1 -0.000000352 0.000000264 0.000000846 33 1 -0.000000097 0.000000398 0.000000525 34 1 0.000000110 0.000000104 -0.000000078 35 1 0.000000092 -0.000000074 -0.000000191 36 1 -0.000000311 -0.000000653 -0.000000599 37 1 -0.000000422 -0.000000794 -0.000000317 38 1 -0.000000586 -0.000000765 -0.000000251 39 1 0.000000022 -0.000000094 -0.000000100 40 1 0.000000089 -0.000000093 -0.000000103 41 1 0.000000364 0.000000530 0.000000278 42 1 0.000000577 0.000000766 0.000000334 43 1 0.000000316 0.000000430 0.000000153 44 1 -0.000000166 -0.000000112 0.000000194 45 1 -0.000000313 -0.000000167 0.000000109 46 1 0.000000529 0.000000126 -0.000000318 47 1 0.000000509 -0.000000025 -0.000000588 48 1 0.000000498 0.000000111 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 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 0.000000401 RMS 0.000000095 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= -2.91D-11 DEPred=-2.10D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.31282495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.29663 0.70337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 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A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.232397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928261 6.666798 2 9 0 -2.010744 10.807674 2.820756 3 9 0 2.349023 9.406363 -0.071946 4 8 0 1.087316 8.425777 4.448301 5 7 0 1.127525 11.186783 5.096720 6 7 0 2.119158 10.907688 5.972502 7 7 0 2.735323 12.582011 4.589406 8 7 0 -0.487346 7.382550 6.488940 9 7 0 3.761461 4.252705 11.999753 10 6 0 3.055872 11.767521 5.628257 11 6 0 1.517468 12.184102 4.282641 12 6 0 -0.104807 10.428552 5.106725 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346830 8.332252 4.367484 15 6 0 -1.354414 7.107838 3.441629 16 6 0 -1.471169 7.876924 5.798361 17 6 0 -2.190560 7.235645 8.031528 18 6 0 -0.870977 7.018648 7.765212 19 6 0 2.981966 4.723783 11.286247 20 6 0 0.123614 6.437370 8.684355 21 6 0 -0.112468 6.380354 10.061757 22 6 0 0.818391 5.817824 10.916928 23 6 0 2.013410 5.306404 10.402800 24 6 0 2.264303 5.366663 9.029857 25 6 0 1.324669 5.928370 8.182149 26 6 0 0.058724 9.653788 2.719805 27 6 0 1.168864 9.310352 1.952778 28 6 0 1.266864 9.753458 0.645390 29 6 0 0.295529 10.538313 0.050609 30 6 0 -0.817125 10.888801 0.804693 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002392 11.814574 6.147867 33 1 0 0.888620 12.583481 3.500063 34 1 0 0.945323 8.005936 5.317359 35 1 0 -2.208100 8.961259 4.132522 36 1 0 -2.740503 7.011550 8.932609 37 1 0 -1.024836 6.794627 10.475517 38 1 0 0.629630 5.779456 11.983394 39 1 0 3.192156 4.971401 8.633054 40 1 0 1.514410 5.970800 7.116915 41 1 0 1.950860 8.701021 2.384543 42 1 0 0.412447 10.864227 -0.975668 43 1 0 -1.611963 11.500795 0.395481 44 1 0 -0.927144 11.085599 4.823354 45 1 0 -0.254340 10.104960 6.136241 46 1 0 -0.464701 6.500673 3.615419 47 1 0 -2.238538 6.494274 3.627267 48 1 0 -1.365807 7.414822 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468524 3.895186 5.601523 2.836409 0.000000 6 N 5.941232 5.196114 6.232348 3.089947 1.352118 7 N 7.652981 5.366708 5.653509 4.473267 2.188389 8 N 2.551934 5.244787 7.428730 2.780663 4.360994 9 N 9.344258 12.670437 13.201556 9.032720 10.132666 10 C 7.223336 5.871454 6.210234 4.053981 2.082861 11 C 6.630892 4.059550 5.231610 3.786486 1.345149 12 C 4.113022 3.000331 5.821064 2.421938 1.446947 13 C 4.043263 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701017 3.808548 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320117 9.538665 5.000040 5.935846 18 C 2.540900 6.332727 8.802876 4.100832 5.337434 19 C 8.190255 11.558781 12.301858 8.003247 9.138903 20 C 3.985957 7.618191 9.510003 4.777723 6.036214 21 C 4.702077 8.696936 10.858526 6.093777 7.020749 22 C 6.074454 9.922228 11.660866 6.979748 7.924399 23 C 6.760552 10.195351 11.253559 6.785587 7.969826 24 C 6.291626 9.296965 9.958371 5.633306 7.115871 25 C 4.977300 7.979795 9.015310 4.498333 6.099970 26 C 5.268110 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648917 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827864 3.614576 2.348014 4.942613 5.155188 30 C 6.912361 2.344316 3.604249 4.792626 4.721436 31 C 5.598887 1.358205 4.058528 3.679693 3.692293 32 H 8.002582 6.945598 6.871621 4.782274 3.124723 33 H 6.827761 3.467169 4.998610 4.269091 2.134750 34 H 4.145756 4.777143 5.742488 0.975546 3.193692 35 H 2.841845 2.273527 6.216352 3.353538 4.124200 36 H 2.455347 7.231725 10.616987 6.063106 6.863545 37 H 4.426094 8.698962 11.377744 6.591598 7.270154 38 H 6.772663 10.780004 12.705982 7.999383 8.770026 39 H 7.115432 9.742436 9.805956 5.820243 7.443072 40 H 4.917229 7.367431 8.011204 3.651140 5.606902 41 H 6.571764 4.508056 2.586576 2.254011 3.769986 42 H 8.859712 4.504208 2.586969 5.985059 6.122849 43 H 7.344881 2.553704 4.504946 5.759096 5.450234 44 H 4.190020 2.293868 6.125117 3.357583 2.075242 45 H 3.523563 3.817224 6.768095 2.732917 2.039728 46 H 4.200593 4.644566 5.473275 2.609306 5.166146 47 H 3.440322 4.394061 6.573444 3.932697 5.958969 48 H 4.593700 3.479810 4.883602 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414427 6.405327 0.000000 9 N 9.127635 11.195693 7.630030 0.000000 10 C 1.317289 1.358439 5.702906 9.877565 0.000000 11 C 2.201566 1.317425 5.651719 11.291430 2.085883 12 C 2.434166 3.601575 3.366747 10.030103 3.471992 13 C 3.305458 4.411156 2.973660 10.014693 4.294755 14 C 4.606737 5.896921 2.478149 10.049322 5.724893 15 C 5.736714 6.928919 3.180154 10.371377 6.778245 16 C 4.701735 6.426040 1.299698 8.886656 5.971581 17 C 6.024713 8.043392 2.302629 7.750568 7.337483 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198842 10.327645 6.489940 1.156987 9.035073 20 C 5.596435 7.832384 2.467079 5.385032 6.807964 21 C 6.496069 8.747404 3.729604 4.825977 7.662628 22 C 7.214296 9.458667 4.874463 3.504821 8.268933 23 C 7.142346 9.340833 5.087481 2.591568 8.101173 24 C 6.330201 8.485323 4.253425 3.507516 7.291669 25 C 5.505212 7.692118 2.874890 4.829069 6.604173 26 C 4.049406 4.385668 4.434309 11.357791 4.680796 27 C 4.428626 4.484346 5.199637 11.543097 4.807039 28 C 5.516953 5.070735 6.545650 12.860905 5.664447 29 C 6.207324 5.543462 7.212755 13.939283 6.343548 30 C 5.943767 5.459936 6.686795 13.796036 6.248121 31 C 4.931893 4.901226 5.360138 12.569318 5.465817 32 H 2.097562 2.150169 6.317983 9.564752 1.080791 33 H 3.230396 2.144058 6.154377 12.243357 3.145152 34 H 3.198010 4.967341 1.952883 8.165278 4.324418 35 H 5.089133 6.144593 3.317533 10.940725 6.149937 36 H 6.896263 8.937456 3.344529 7.700269 8.193654 37 H 6.861423 9.070772 4.065384 5.629680 8.054674 38 H 8.040416 10.265464 5.831515 3.484193 9.062634 39 H 6.593130 8.630247 4.893832 3.489312 7.432000 40 H 5.103751 7.182412 2.528718 5.642978 6.180144 41 H 4.215584 4.531985 4.952705 10.747933 4.598494 42 H 7.154846 6.270294 8.285655 14.942881 7.170457 43 H 6.736186 6.136525 7.440091 14.699239 7.017248 44 H 3.260698 3.963287 4.084137 10.962307 4.120352 45 H 2.510911 4.179301 2.755033 9.206320 3.738938 46 H 5.626185 6.940568 3.005885 9.654578 6.647228 47 H 6.630827 7.919946 3.470574 10.541496 7.735752 48 H 6.094849 6.952461 4.187739 11.337932 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975922 2.527142 1.506716 2.481796 17 C 7.231241 4.806194 4.827128 3.916586 4.667188 18 C 6.671947 4.391129 4.280201 3.673764 4.351441 19 C 10.336905 8.958742 8.936020 8.923497 9.275017 20 C 7.371759 5.364806 5.292376 4.938436 5.488193 21 C 8.350949 6.398461 6.529377 6.144777 6.774788 22 C 9.221278 7.474595 7.595038 7.342053 7.890837 23 C 9.219817 7.666267 7.631696 7.541353 7.940107 24 C 8.340941 6.828351 6.606670 6.600963 6.881504 25 C 7.374111 5.635004 5.353991 5.240918 5.571460 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715942 3.580502 2.535355 3.621630 3.665335 28 C 4.381829 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073127 4.347236 5.118541 5.097989 30 C 4.384547 4.384827 3.844026 4.417014 4.640883 31 C 3.694734 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583174 4.880841 5.917541 34 H 4.342241 2.648813 1.931197 2.502541 3.100602 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155232 5.767165 5.886474 4.952468 5.664042 37 H 8.594269 6.547961 6.815897 6.306825 7.048568 38 H 10.055314 8.333191 8.554532 8.271955 8.869204 39 H 8.587999 7.285977 6.949551 7.077626 7.224026 40 H 6.829220 5.151144 4.640644 4.617631 4.799035 41 H 3.990295 3.823664 2.730554 3.865593 3.818442 42 H 5.532898 6.119875 5.430001 6.168892 6.061747 43 H 5.036890 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732129 4.177779 46 H 6.056033 4.216841 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556401 7.393288 28 C 6.129544 8.535116 7.920948 11.893992 8.770884 29 C 6.575779 8.987954 8.559432 12.933107 9.559752 30 C 5.868211 8.213344 7.964284 12.739840 9.098863 31 C 4.528700 6.855397 6.612106 11.493213 7.768671 32 H 6.751823 7.928898 7.026125 8.816095 7.098803 33 H 5.744777 7.656036 7.228765 11.259734 8.076930 34 H 2.467274 4.218273 3.204009 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821449 2.743446 2.723896 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020342 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304344 9.804180 6.939062 42 H 7.639337 10.053449 9.635281 13.952134 10.629983 43 H 6.507179 8.765586 8.657462 13.625009 9.866911 44 H 3.397381 5.168245 5.019739 9.875365 6.133307 45 H 2.561051 3.946395 3.543884 8.121164 4.481847 46 H 2.769888 4.797999 4.201684 8.595258 5.103355 47 H 2.685931 4.466480 4.389508 9.436539 5.581857 48 H 3.436698 5.699858 5.407988 10.257093 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040456 9.082100 9.041513 7.941082 6.731906 27 C 8.716779 9.626867 9.388702 8.175434 7.089933 28 C 10.096947 11.008853 10.748985 9.515153 8.452064 29 C 10.847956 11.858891 11.725691 10.547461 9.403863 30 C 10.320652 11.430093 11.458567 10.375092 9.144398 31 C 8.965936 10.097699 10.184760 9.151939 7.891085 32 H 7.860111 8.297157 8.026006 7.273401 6.779078 33 H 9.084976 10.039370 10.093007 9.195303 8.148778 34 H 5.125500 6.013245 5.855766 4.742163 3.559102 35 H 6.797688 8.066536 8.396160 7.543699 6.170766 36 H 2.929155 4.245967 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281451 9.077274 8.707456 7.441531 6.456930 42 H 11.924991 12.925356 12.764091 11.565600 10.443201 43 H 11.041027 12.202608 12.315041 11.278540 10.015385 44 H 7.088293 8.241844 8.554307 7.783716 6.553562 45 H 5.413178 6.510396 6.809725 6.096560 4.911508 46 H 6.457075 7.444773 7.323651 6.168435 4.938057 47 H 6.777595 7.933571 8.086899 7.122854 5.810649 48 H 7.837587 8.941637 8.944125 7.835853 6.553248 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481402 7.248878 7.254951 33 H 3.143347 3.631254 4.037481 4.053788 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308627 8.323802 9.604949 10.027236 9.208446 37 H 8.336665 9.153048 10.518459 11.155145 10.503821 38 H 10.057359 10.647595 12.031172 12.851058 12.375859 39 H 8.167598 8.218655 9.506713 10.631995 10.600622 40 H 5.917601 6.159572 7.500028 8.501796 8.334683 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650644 4.732864 5.439518 5.223031 47 H 4.010416 4.727008 5.639301 5.963911 5.412875 48 H 2.673590 3.195733 3.931866 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953901 4.925414 0.000000 35 H 2.823179 7.125534 4.807304 3.501508 0.000000 36 H 7.853487 8.734441 8.586589 5.257771 5.208229 37 H 9.127846 8.318740 9.264400 5.652910 6.806468 38 H 11.028361 9.047184 10.877902 7.035119 8.933800 39 H 9.452463 7.325411 9.465603 5.024987 8.083101 40 H 7.139353 6.424859 7.563121 2.775615 5.630855 41 H 3.363095 5.297698 4.176869 3.177366 4.518860 42 H 3.383894 8.033407 4.818168 6.932242 6.048319 43 H 2.131928 8.044215 4.130805 6.555810 4.557422 44 H 2.788377 5.156168 2.700324 3.637925 2.575057 45 H 4.093896 4.587230 3.794582 2.552580 3.023263 46 H 4.244819 7.389571 6.232603 2.674058 3.059627 47 H 4.434443 8.579524 6.846440 3.908773 2.518377 48 H 3.076383 7.890699 5.746281 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829098 10.120234 7.382058 5.480871 42 H 11.088650 12.237527 13.922621 11.609467 9.521022 43 H 9.711307 11.140012 13.116333 11.557255 9.248391 44 H 6.064003 7.097108 9.046816 8.298546 6.114146 45 H 4.854881 5.511923 7.326704 6.668271 4.602334 46 H 5.806271 6.889203 8.469990 6.394368 4.056861 47 H 5.354081 6.961452 8.863533 7.541185 5.151338 48 H 6.693224 8.111948 9.929906 8.103386 5.716820 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491636 6.394378 6.056850 4.763875 4.403372 47 H 4.895422 6.878316 5.991853 4.922463 4.823800 48 H 3.557343 5.139906 4.555421 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936441398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000030 -0.000008 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3512 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000119 -0.000000451 -0.000000506 2 9 0.000000134 0.000000094 -0.000000032 3 9 0.000000615 0.000000839 0.000000343 4 8 0.000000138 0.000000183 0.000000080 5 7 -0.000000181 0.000000109 0.000000435 6 7 -0.000000331 0.000000146 0.000000444 7 7 -0.000000215 0.000000367 0.000000748 8 7 -0.000000064 -0.000000208 -0.000000186 9 7 -0.000000412 -0.000000459 -0.000000079 10 6 -0.000000316 0.000000191 0.000000771 11 6 -0.000000287 0.000000182 0.000000631 12 6 -0.000000098 0.000000016 0.000000168 13 6 0.000000067 0.000000152 0.000000029 14 6 0.000000166 -0.000000020 -0.000000234 15 6 0.000000374 0.000000077 -0.000000381 16 6 0.000000048 -0.000000224 -0.000000269 17 6 -0.000000143 -0.000000566 -0.000000482 18 6 -0.000000124 -0.000000367 -0.000000356 19 6 -0.000000349 -0.000000444 -0.000000115 20 6 -0.000000215 -0.000000397 -0.000000303 21 6 -0.000000349 -0.000000616 -0.000000322 22 6 -0.000000400 -0.000000620 -0.000000267 23 6 -0.000000356 -0.000000407 -0.000000208 24 6 -0.000000174 -0.000000227 -0.000000143 25 6 -0.000000075 -0.000000233 -0.000000145 26 6 0.000000242 0.000000294 0.000000074 27 6 0.000000354 0.000000490 0.000000204 28 6 0.000000465 0.000000659 0.000000291 29 6 0.000000486 0.000000642 0.000000225 30 6 0.000000358 0.000000441 0.000000154 31 6 0.000000219 0.000000282 0.000000091 32 1 -0.000000377 0.000000269 0.000000845 33 1 -0.000000132 0.000000298 0.000000541 34 1 0.000000065 0.000000072 0.000000016 35 1 0.000000121 -0.000000072 -0.000000267 36 1 -0.000000300 -0.000000701 -0.000000550 37 1 -0.000000467 -0.000000708 -0.000000364 38 1 -0.000000546 -0.000000738 -0.000000293 39 1 -0.000000072 -0.000000110 -0.000000061 40 1 0.000000030 -0.000000092 -0.000000151 41 1 0.000000360 0.000000520 0.000000216 42 1 0.000000579 0.000000773 0.000000284 43 1 0.000000349 0.000000421 0.000000112 44 1 -0.000000164 -0.000000046 0.000000147 45 1 -0.000000229 -0.000000137 0.000000099 46 1 0.000000419 0.000000148 -0.000000337 47 1 0.000000419 -0.000000023 -0.000000558 48 1 0.000000485 0.000000203 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000012 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= 1.41D-11 DEPred=-5.23D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.64010277D-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: 0.96747 0.03253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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-0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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=-3.317800D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928254 6.666795 2 9 0 -2.010743 10.807677 2.820758 3 9 0 2.349021 9.406362 -0.071947 4 8 0 1.087314 8.425776 4.448300 5 7 0 1.127526 11.186780 5.096723 6 7 0 2.119158 10.907683 5.972504 7 7 0 2.735327 12.582005 4.589409 8 7 0 -0.487346 7.382550 6.488939 9 7 0 3.761464 4.252715 11.999756 10 6 0 3.055874 11.767514 5.628260 11 6 0 1.517471 12.184098 4.282644 12 6 0 -0.104807 10.428551 5.106726 13 6 0 -0.056364 9.192571 4.169300 14 6 0 -1.346831 8.332252 4.367484 15 6 0 -1.354416 7.107839 3.441627 16 6 0 -1.471170 7.876922 5.798360 17 6 0 -2.190562 7.235638 8.031525 18 6 0 -0.870978 7.018646 7.765211 19 6 0 2.981969 4.723792 11.286248 20 6 0 0.123613 6.437371 8.684354 21 6 0 -0.112469 6.380355 10.061756 22 6 0 0.818392 5.817828 10.916928 23 6 0 2.013412 5.306410 10.402801 24 6 0 2.264305 5.366667 9.029857 25 6 0 1.324670 5.928372 8.182149 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168862 9.310351 1.952777 28 6 0 1.266862 9.753458 0.645389 29 6 0 0.295528 10.538315 0.050610 30 6 0 -0.817125 10.888804 0.804694 31 6 0 -0.912046 10.444208 2.109790 32 1 0 4.002395 11.814565 6.147871 33 1 0 0.888624 12.583479 3.500065 34 1 0 0.945322 8.005934 5.317358 35 1 0 -2.208101 8.961260 4.132522 36 1 0 -2.740505 7.011541 8.932605 37 1 0 -1.024837 6.794627 10.475516 38 1 0 0.629631 5.779461 11.983394 39 1 0 3.192158 4.971407 8.633055 40 1 0 1.514411 5.970801 7.116915 41 1 0 1.950858 8.701019 2.384541 42 1 0 0.412446 10.864230 -0.975667 43 1 0 -1.611962 11.500799 0.395483 44 1 0 -0.927143 11.085599 4.823355 45 1 0 -0.254340 10.104958 6.136241 46 1 0 -0.464704 6.500674 3.615415 47 1 0 -2.238540 6.494275 3.627265 48 1 0 -1.365810 7.414824 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468528 3.895185 5.601525 2.836408 0.000000 6 N 5.941234 5.196114 6.232350 3.089946 1.352118 7 N 7.652985 5.366708 5.653511 4.473265 2.188389 8 N 2.551934 5.244787 7.428730 2.780663 4.360991 9 N 9.344258 12.670434 13.201556 9.032718 10.132658 10 C 7.223339 5.871454 6.210236 4.053979 2.082861 11 C 6.630896 4.059550 5.231611 3.786485 1.345149 12 C 4.113026 3.000330 5.821064 2.421938 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701014 3.808549 5.598559 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320118 9.538664 5.000041 5.935848 18 C 2.540900 6.332727 8.802876 4.100832 5.337432 19 C 8.190255 11.558779 12.301857 8.003246 9.138895 20 C 3.985957 7.618190 9.510003 4.777722 6.036210 21 C 4.702077 8.696935 10.858526 6.093776 7.020745 22 C 6.074454 9.922226 11.660865 6.979747 7.924392 23 C 6.760552 10.195349 11.253559 6.785586 7.969819 24 C 6.291626 9.296964 9.958371 5.633305 7.115864 25 C 4.977300 7.979794 9.015310 4.498332 6.099965 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827865 3.614576 2.348014 4.942613 5.155190 30 C 6.912362 2.344316 3.604249 4.792626 4.721437 31 C 5.598889 1.358205 4.058528 3.679693 3.692294 32 H 8.002584 6.945598 6.871624 4.782272 3.124724 33 H 6.827766 3.467170 4.998610 4.269090 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193690 35 H 2.841845 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231727 10.616986 6.063106 6.863547 37 H 4.426094 8.698960 11.377743 6.591598 7.270150 38 H 6.772663 10.780002 12.705981 7.999382 8.770019 39 H 7.115432 9.742435 9.805956 5.820242 7.443065 40 H 4.917229 7.367432 8.011204 3.651140 5.606897 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344883 2.553704 4.504946 5.759096 5.450235 44 H 4.190025 2.293867 6.125117 3.357583 2.075242 45 H 3.523567 3.817224 6.768096 2.732917 2.039728 46 H 4.200590 4.644566 5.473273 2.609305 5.166145 47 H 3.440318 4.394062 6.573442 3.932697 5.958969 48 H 4.593697 3.479811 4.883601 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405324 0.000000 9 N 9.127625 11.195681 7.630029 0.000000 10 C 1.317288 1.358439 5.702902 9.877551 0.000000 11 C 2.201565 1.317425 5.651716 11.291420 2.085883 12 C 2.434166 3.601575 3.366745 10.030098 3.471991 13 C 3.305458 4.411156 2.973659 10.014691 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180156 10.371380 6.778244 16 C 4.701734 6.426040 1.299698 8.886656 5.971580 17 C 6.024713 8.043394 2.302629 7.750567 7.337484 18 C 5.222961 7.351334 1.381473 6.858664 6.522153 19 C 8.198831 10.327633 6.489940 1.156987 9.035061 20 C 5.596430 7.832378 2.467079 5.385032 6.807958 21 C 6.496063 8.747398 3.729604 4.825977 7.662621 22 C 7.214288 9.458659 4.874463 3.504821 8.268924 23 C 7.142337 9.340823 5.087481 2.591568 8.101162 24 C 6.330192 8.485313 4.253426 3.507516 7.291658 25 C 5.505205 7.692111 2.874890 4.829069 6.604165 26 C 4.049407 4.385668 4.434308 11.357789 4.680797 27 C 4.428628 4.484347 5.199636 11.543095 4.807040 28 C 5.516955 5.070736 6.545650 12.860904 5.664449 29 C 6.207326 5.543464 7.212755 13.939282 6.343549 30 C 5.943768 5.459937 6.686794 13.796034 6.248123 31 C 4.931893 4.901226 5.360137 12.569316 5.465817 32 H 2.097562 2.150169 6.317979 9.564736 1.080791 33 H 3.230396 2.144058 6.154375 12.243348 3.145152 34 H 3.198008 4.967338 1.952883 8.165277 4.324415 35 H 5.089133 6.144593 3.317533 10.940725 6.149937 36 H 6.896264 8.937458 3.344529 7.700269 8.193656 37 H 6.861417 9.070767 4.065383 5.629680 8.054669 38 H 8.040408 10.265455 5.831515 3.484193 9.062625 39 H 6.593121 8.630236 4.893833 3.489312 7.431988 40 H 5.103744 7.182405 2.528719 5.642978 6.180137 41 H 4.215587 4.531985 4.952705 10.747933 4.598496 42 H 7.154848 6.270296 8.285655 14.942880 7.170460 43 H 6.736187 6.136526 7.440091 14.699237 7.017249 44 H 3.260698 3.963288 4.084135 10.962302 4.120352 45 H 2.510910 4.179301 2.755030 9.206315 3.738937 46 H 5.626184 6.940566 3.005888 9.654583 6.647226 47 H 6.630826 7.919946 3.470575 10.541501 7.735752 48 H 6.094849 6.952461 4.187741 11.337936 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231243 4.806196 4.827129 3.916586 4.667187 18 C 6.671946 4.391129 4.280201 3.673764 4.351441 19 C 10.336895 8.958737 8.936018 8.923497 9.275021 20 C 7.371755 5.364804 5.292375 4.938436 5.488195 21 C 8.350944 6.398458 6.529375 6.144777 6.774789 22 C 9.221271 7.474591 7.595036 7.342053 7.890840 23 C 9.219809 7.666263 7.631694 7.541353 7.940110 24 C 8.340933 6.828347 6.606668 6.600964 6.881507 25 C 7.374105 5.635001 5.353990 5.240919 5.571463 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715943 3.580502 2.535355 3.621630 3.665334 28 C 4.381830 4.716009 3.805715 4.764998 4.657182 29 C 4.702325 5.073127 4.347236 5.118541 5.097988 30 C 4.384548 4.384827 3.844026 4.417015 4.640883 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342239 2.648812 1.931197 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155235 5.767167 5.886475 4.952468 5.664040 37 H 8.594265 6.547959 6.815896 6.306824 7.048568 38 H 10.055307 8.333187 8.554530 8.271955 8.869206 39 H 8.587990 7.285973 6.949550 7.077627 7.224030 40 H 6.829214 5.151142 4.640644 4.617633 4.799038 41 H 3.990295 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119875 5.430001 6.168892 6.061746 43 H 5.036891 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306997 6.776828 27 C 4.879857 7.248541 6.572461 10.556400 7.393287 28 C 6.129544 8.535116 7.920948 11.893991 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559751 30 C 5.868212 8.213345 7.964284 12.739838 9.098862 31 C 4.528700 6.855398 6.612106 11.493212 7.768670 32 H 6.751822 7.928899 7.026122 8.816080 7.098796 33 H 5.744778 7.656038 7.228764 11.259726 8.076927 34 H 2.467275 4.218274 3.204008 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821448 2.743446 2.723896 4.582591 2.157506 38 H 6.860565 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804179 6.939061 42 H 7.639337 10.053450 9.635281 13.952133 10.629982 43 H 6.507180 8.765587 8.657462 13.625007 9.866910 44 H 3.397382 5.168247 5.019738 9.875360 6.133305 45 H 2.561051 3.946398 3.543883 8.121159 4.481844 46 H 2.769888 4.797998 4.201685 8.595263 5.103358 47 H 2.685930 4.466478 4.389508 9.436543 5.581859 48 H 3.436698 5.699857 5.407989 10.257096 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082099 9.041512 7.941081 6.731906 27 C 8.716778 9.626866 9.388701 8.175433 7.089932 28 C 10.096947 11.008852 10.748984 9.515153 8.452063 29 C 10.847955 11.858889 11.725690 10.547460 9.403863 30 C 10.320651 11.430091 11.458565 10.375091 9.144398 31 C 8.965935 10.097697 10.184758 9.151938 7.891085 32 H 7.860104 8.297146 8.025993 7.273389 6.779068 33 H 9.084972 10.039364 10.093000 9.195296 8.148773 34 H 5.125499 6.013244 5.855764 4.742162 3.559101 35 H 6.797687 8.066535 8.396159 7.543699 6.170766 36 H 2.929156 4.245967 5.260102 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281450 9.077274 8.707455 7.441531 6.456930 42 H 11.924990 12.925355 12.764090 11.565600 10.443201 43 H 11.041026 12.202606 12.315040 11.278539 10.015384 44 H 7.088290 8.241840 8.554303 7.783712 6.553560 45 H 5.413174 6.510392 6.809720 6.096555 4.911505 46 H 6.457077 7.444777 7.323655 6.168439 4.938061 47 H 6.777597 7.933574 8.086903 7.122859 5.810652 48 H 7.837588 8.941639 8.944128 7.835856 6.553251 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481404 7.248880 7.254953 33 H 3.143347 3.631254 4.037481 4.053789 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308628 8.323802 9.604949 10.027237 9.208447 37 H 8.336663 9.153047 10.518457 11.155144 10.503819 38 H 10.057357 10.647593 12.031171 12.851057 12.375857 39 H 8.167597 8.218655 9.506713 10.631995 10.600622 40 H 5.917601 6.159572 7.500028 8.501796 8.334684 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650643 4.732862 5.439517 5.223030 47 H 4.010415 4.727006 5.639300 5.963911 5.412875 48 H 2.673590 3.195733 3.931865 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953899 4.925412 0.000000 35 H 2.823179 7.125534 4.807305 3.501508 0.000000 36 H 7.853488 8.734443 8.586593 5.257771 5.208230 37 H 9.127844 8.318734 9.264397 5.652909 6.806466 38 H 11.028359 9.047173 10.877895 7.035118 8.933799 39 H 9.452462 7.325397 9.465596 5.024985 8.083101 40 H 7.139353 6.424850 7.563116 2.775615 5.630856 41 H 3.363095 5.297700 4.176868 3.177366 4.518860 42 H 3.383894 8.033409 4.818169 6.932242 6.048319 43 H 2.131928 8.044216 4.130806 6.555810 4.557423 44 H 2.788377 5.156168 2.700324 3.637925 2.575057 45 H 4.093895 4.587230 3.794583 2.552579 3.023263 46 H 4.244819 7.389570 6.232602 2.674059 3.059627 47 H 4.434444 8.579523 6.846441 3.908773 2.518378 48 H 3.076383 7.890699 5.746281 3.772776 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317573 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829097 10.120233 7.382057 5.480870 42 H 11.088651 12.237526 13.922619 11.609467 9.521022 43 H 9.711308 11.140011 13.116331 11.557255 9.248391 44 H 6.064006 7.097105 9.046812 8.298542 6.114144 45 H 4.854884 5.511920 7.326700 6.668266 4.602332 46 H 5.806269 6.889204 8.469993 6.394373 4.056866 47 H 5.354079 6.961453 8.863535 7.541190 5.151342 48 H 6.693223 8.111949 9.929908 8.103390 5.716824 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394377 6.056849 4.763875 4.403371 47 H 4.895420 6.878316 5.991853 4.922464 4.823800 48 H 3.557342 5.139905 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937635575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1221 609. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000000400 -0.000000480 2 9 0.000000117 0.000000075 -0.000000036 3 9 0.000000610 0.000000861 0.000000360 4 8 0.000000134 0.000000198 0.000000086 5 7 -0.000000146 0.000000080 0.000000467 6 7 -0.000000315 0.000000123 0.000000423 7 7 -0.000000247 0.000000411 0.000000785 8 7 -0.000000042 -0.000000265 -0.000000169 9 7 -0.000000436 -0.000000468 -0.000000116 10 6 -0.000000348 0.000000195 0.000000774 11 6 -0.000000253 0.000000184 0.000000559 12 6 -0.000000098 0.000000032 0.000000190 13 6 0.000000110 0.000000128 0.000000024 14 6 0.000000137 -0.000000046 -0.000000253 15 6 0.000000385 0.000000072 -0.000000386 16 6 0.000000018 -0.000000213 -0.000000324 17 6 -0.000000127 -0.000000520 -0.000000430 18 6 -0.000000102 -0.000000412 -0.000000347 19 6 -0.000000221 -0.000000526 0.000000030 20 6 -0.000000214 -0.000000385 -0.000000324 21 6 -0.000000381 -0.000000554 -0.000000380 22 6 -0.000000536 -0.000000564 -0.000000202 23 6 -0.000000337 -0.000000415 -0.000000241 24 6 -0.000000143 -0.000000234 -0.000000269 25 6 -0.000000157 -0.000000201 -0.000000162 26 6 0.000000256 0.000000296 0.000000086 27 6 0.000000350 0.000000517 0.000000218 28 6 0.000000506 0.000000641 0.000000268 29 6 0.000000474 0.000000640 0.000000221 30 6 0.000000333 0.000000436 0.000000131 31 6 0.000000221 0.000000280 0.000000114 32 1 -0.000000392 0.000000274 0.000000844 33 1 -0.000000140 0.000000291 0.000000536 34 1 0.000000063 0.000000077 0.000000016 35 1 0.000000122 -0.000000080 -0.000000262 36 1 -0.000000295 -0.000000687 -0.000000558 37 1 -0.000000457 -0.000000734 -0.000000365 38 1 -0.000000552 -0.000000769 -0.000000261 39 1 -0.000000039 -0.000000116 -0.000000057 40 1 0.000000044 -0.000000079 -0.000000135 41 1 0.000000370 0.000000529 0.000000223 42 1 0.000000580 0.000000771 0.000000279 43 1 0.000000342 0.000000414 0.000000105 44 1 -0.000000159 -0.000000049 0.000000141 45 1 -0.000000243 -0.000000134 0.000000114 46 1 0.000000417 0.000000146 -0.000000336 47 1 0.000000419 -0.000000020 -0.000000559 48 1 0.000000484 0.000000203 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 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 0.000000194 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.90137535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00001 0.00001 1.23100 D6 -0.87996 0.00000 0.00000 0.00001 0.00001 -0.87996 D7 -2.97662 0.00000 0.00000 0.00001 0.00001 -2.97661 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 -0.00000 -0.00000 -3.11145 D13 0.03728 -0.00000 0.00000 -0.00000 -0.00000 0.03728 D14 -1.57842 -0.00000 0.00000 0.00000 0.00000 -1.57842 D15 2.56202 -0.00000 0.00000 0.00001 0.00001 2.56203 D16 0.52063 0.00000 0.00000 0.00001 0.00001 0.52064 D17 1.52651 -0.00000 0.00000 0.00001 0.00001 1.52652 D18 -0.61623 0.00000 0.00000 0.00001 0.00001 -0.61622 D19 -2.65761 0.00000 0.00000 0.00001 0.00001 -2.65761 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 -0.00000 0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D25 3.13698 -0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01217 D29 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 0.00000 0.00000 0.00001 0.00001 0.90252 D31 3.02019 0.00000 0.00000 0.00001 0.00001 3.02020 D32 -1.14488 0.00000 0.00000 0.00001 0.00001 -1.14488 D33 3.03231 -0.00000 0.00000 0.00000 0.00000 3.03232 D34 -1.13320 0.00000 0.00000 0.00000 0.00000 -1.13319 D35 0.98491 -0.00000 0.00000 0.00000 0.00000 0.98491 D36 -1.16024 -0.00000 0.00000 0.00000 0.00000 -1.16024 D37 0.95743 0.00000 0.00000 0.00000 0.00000 0.95744 D38 3.07554 -0.00000 0.00000 0.00000 0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08537 -0.00000 0.00000 0.00000 0.00000 1.08537 D41 -3.13281 -0.00000 0.00000 0.00000 0.00000 -3.13281 D42 3.12509 -0.00000 0.00000 0.00000 0.00000 3.12510 D43 -1.02828 -0.00000 0.00000 0.00000 0.00000 -1.02828 D44 1.03672 -0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01570 -0.00000 0.00000 0.00000 0.00000 1.01570 D46 -3.13768 -0.00000 0.00000 0.00000 0.00000 -3.13767 D47 -1.07267 -0.00000 0.00000 0.00000 0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06311 D51 -1.06035 -0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 0.00000 -0.00000 -0.00000 3.09460 D56 -1.09606 0.00000 0.00000 -0.00000 -0.00000 -1.09606 D57 -1.14491 -0.00000 0.00000 0.00000 0.00000 -1.14491 D58 0.95045 -0.00000 0.00000 0.00000 0.00000 0.95046 D59 3.04298 -0.00000 0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38021 -0.00000 0.00000 -0.00002 -0.00002 2.38019 D64 -0.79138 -0.00000 0.00000 -0.00002 -0.00002 -0.79140 D65 -1.75135 -0.00000 0.00000 -0.00002 -0.00002 -1.75138 D66 1.36025 -0.00000 0.00000 -0.00002 -0.00002 1.36023 D67 0.31941 -0.00000 0.00000 -0.00002 -0.00002 0.31939 D68 -2.85217 -0.00000 0.00000 -0.00002 -0.00002 -2.85219 D69 -0.01223 0.00000 0.00000 0.00000 0.00000 -0.01223 D70 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D71 3.10549 -0.00000 0.00000 0.00000 0.00000 3.10549 D72 -0.02147 0.00000 0.00000 0.00000 0.00000 -0.02146 D73 2.84656 0.00000 0.00000 0.00002 0.00002 2.84659 D74 -0.29805 0.00000 0.00000 0.00002 0.00002 -0.29803 D75 -0.31039 0.00000 0.00000 0.00002 0.00002 -0.31037 D76 2.82818 -0.00000 0.00000 0.00002 0.00002 2.82820 D77 3.12713 -0.00000 0.00000 -0.00000 -0.00000 3.12713 D78 -0.03324 -0.00000 0.00000 -0.00000 -0.00000 -0.03324 D79 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11134 D81 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13025 D82 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D83 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D84 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D85 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.961527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928294 6.666813 2 9 0 -2.010747 10.807662 2.820746 3 9 0 2.349034 9.406359 -0.071939 4 8 0 1.087320 8.425787 4.448308 5 7 0 1.127519 11.186799 5.096711 6 7 0 2.119158 10.907713 5.972488 7 7 0 2.735304 12.582040 4.589389 8 7 0 -0.487343 7.382552 6.488946 9 7 0 3.761446 4.252651 11.999741 10 6 0 3.055863 11.767552 5.628239 11 6 0 1.517451 12.184121 4.282629 12 6 0 -0.104809 10.428561 5.106721 13 6 0 -0.056360 9.192577 4.169303 14 6 0 -1.346825 8.332255 4.367490 15 6 0 -1.354405 7.107835 3.441642 16 6 0 -1.471164 7.876935 5.798369 17 6 0 -2.190552 7.235675 8.031543 18 6 0 -0.870973 7.018660 7.765221 19 6 0 2.981955 4.723742 11.286239 20 6 0 0.123614 6.437370 8.684360 21 6 0 -0.112471 6.380338 10.061760 22 6 0 0.818385 5.817795 10.916927 23 6 0 2.013404 5.306378 10.402796 24 6 0 2.264300 5.366653 9.029854 25 6 0 1.324670 5.928373 8.182151 26 6 0 0.058727 9.653787 2.719805 27 6 0 1.168871 9.310352 1.952782 28 6 0 1.266871 9.753452 0.645393 29 6 0 0.295533 10.538298 0.050605 30 6 0 -0.817124 10.888784 0.804684 31 6 0 -0.912045 10.444196 2.109783 32 1 0 4.002386 11.814613 6.147846 33 1 0 0.888596 12.583495 3.500053 34 1 0 0.945327 8.005944 5.317366 35 1 0 -2.208096 8.961258 4.132523 36 1 0 -2.740494 7.011590 8.932626 37 1 0 -1.024838 6.794607 10.475524 38 1 0 0.629620 5.779414 11.983393 39 1 0 3.192153 4.971393 8.633049 40 1 0 1.514413 5.970814 7.116918 41 1 0 1.950870 8.701029 2.384553 42 1 0 0.412451 10.864206 -0.975674 43 1 0 -1.611965 11.500771 0.395467 44 1 0 -0.927149 11.085602 4.823347 45 1 0 -0.254339 10.104974 6.136239 46 1 0 -0.464691 6.500674 3.615436 47 1 0 -2.238528 6.494270 3.627283 48 1 0 -1.365798 7.414813 2.394513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654316 4.233239 4.794380 0.000000 5 N 5.468509 3.895186 5.601518 2.836412 0.000000 6 N 5.941221 5.196114 6.232335 3.089946 1.352118 7 N 7.652966 5.366704 5.653506 4.473276 2.188389 8 N 2.551934 5.244791 7.428731 2.780666 4.361008 9 N 9.344259 12.670451 13.201556 9.032726 10.132710 10 C 7.223324 5.871452 6.210222 4.053985 2.082861 11 C 6.630874 4.059547 5.231611 3.786494 1.345149 12 C 4.113007 3.000334 5.821062 2.421939 1.446947 13 C 4.043256 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993468 5.875509 2.437282 3.847410 15 C 3.701026 3.808545 5.598565 2.951677 5.053429 16 C 1.736377 4.212666 7.168931 2.944443 4.266225 17 C 1.719250 6.320113 9.538665 5.000038 5.935841 18 C 2.540900 6.332729 8.802876 4.100833 5.337443 19 C 8.190256 11.558795 12.301857 8.003254 9.138944 20 C 3.985957 7.618196 9.510003 4.777725 6.036234 21 C 4.702077 8.696950 10.858530 6.093784 7.020780 22 C 6.074454 9.922244 11.660869 6.979755 7.924436 23 C 6.760553 10.195362 11.253558 6.785593 7.969861 24 C 6.291627 9.296970 9.958366 5.633307 7.115897 25 C 4.977300 7.979796 9.015305 4.498332 6.099988 26 C 5.268105 2.371569 3.619470 2.356631 3.023594 27 C 6.426088 3.620120 2.345527 2.648916 3.661564 28 C 7.587669 4.072628 1.343918 4.032010 4.678476 29 C 7.827862 3.614576 2.348014 4.942613 5.155185 30 C 6.912356 2.344316 3.604249 4.792626 4.721434 31 C 5.598881 1.358205 4.058528 3.679693 3.692292 32 H 8.002572 6.945596 6.871606 4.782278 3.124723 33 H 6.827740 3.467165 4.998620 4.269101 2.134750 34 H 4.145752 4.777144 5.742487 0.975546 3.193700 35 H 2.841843 2.273525 6.216354 3.353538 4.124199 36 H 2.455347 7.231720 10.616987 6.063103 6.863537 37 H 4.426094 8.698980 11.377752 6.591607 7.270187 38 H 6.772662 10.780024 12.705988 7.999392 8.770069 39 H 7.115433 9.742437 9.805947 5.820242 7.443096 40 H 4.917230 7.367425 8.011194 3.651134 5.606909 41 H 6.571764 4.508057 2.586576 2.254010 3.769982 42 H 8.859710 4.504208 2.586969 5.985058 6.122846 43 H 7.344875 2.553704 4.504946 5.759096 5.450233 44 H 4.189999 2.293872 6.125117 3.357583 2.075242 45 H 3.523547 3.817229 6.768093 2.732916 2.039729 46 H 4.200602 4.644563 5.473280 2.609306 5.166147 47 H 3.440337 4.394057 6.573449 3.932697 5.958969 48 H 4.593708 3.479807 4.883608 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414446 6.405345 0.000000 9 N 9.127691 11.195758 7.630030 0.000000 10 C 1.317288 1.358439 5.702925 9.877633 0.000000 11 C 2.201565 1.317425 5.651733 11.291481 2.085883 12 C 2.434166 3.601575 3.366757 10.030131 3.471992 13 C 3.305457 4.411159 2.973664 10.014703 4.294756 14 C 4.606738 5.896922 2.478148 10.049321 5.724895 15 C 5.736714 6.928922 3.180146 10.371358 6.778247 16 C 4.701738 6.426042 1.299698 8.886656 5.971585 17 C 6.024713 8.043388 2.302628 7.750568 7.337483 18 C 5.222979 7.351349 1.381473 6.858664 6.522171 19 C 8.198894 10.327704 6.489940 1.156987 9.035136 20 C 5.596463 7.832411 2.467079 5.385032 6.807995 21 C 6.496109 8.747444 3.729606 4.825977 7.662671 22 C 7.214344 9.458717 4.874465 3.504821 8.268987 23 C 7.142392 9.340883 5.087481 2.591568 8.101228 24 C 6.330237 8.485363 4.253423 3.507516 7.291713 25 C 5.505238 7.692146 2.874887 4.829069 6.604204 26 C 4.049401 4.385667 4.434311 11.357799 4.680792 27 C 4.428616 4.484345 5.199638 11.543100 4.807032 28 C 5.516943 5.070731 6.545651 12.860908 5.664437 29 C 6.207316 5.543458 7.212756 13.939288 6.343539 30 C 5.943762 5.459932 6.686796 13.796045 6.248115 31 C 4.931889 4.901223 5.360140 12.569329 5.465812 32 H 2.097562 2.150169 6.318004 9.564832 1.080791 33 H 3.230396 2.144058 6.154388 12.243403 3.145152 34 H 3.198019 4.967356 1.952885 8.165285 4.324431 35 H 5.089134 6.144591 3.317534 10.940728 6.149937 36 H 6.896260 8.937448 3.344529 7.700270 8.193650 37 H 6.861464 9.070812 4.065389 5.629680 8.054718 38 H 8.040469 10.265520 5.831518 3.484194 9.062695 39 H 6.593163 8.630287 4.893829 3.489312 7.432042 40 H 5.103764 7.182429 2.528712 5.642978 6.180163 41 H 4.215573 4.531985 4.952707 10.747935 4.598486 42 H 7.154837 6.270289 8.285656 14.942886 7.170448 43 H 6.736182 6.136520 7.440093 14.699250 7.017242 44 H 3.260698 3.963285 4.084143 10.962334 4.120351 45 H 2.510914 4.179301 2.755045 9.206350 3.738939 46 H 5.626185 6.940574 3.005875 9.654554 6.647232 47 H 6.630828 7.919949 3.470563 10.541470 7.735755 48 H 6.094848 6.952464 4.187732 11.337914 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975921 2.527141 1.506715 2.481796 17 C 7.231234 4.806187 4.827125 3.916586 4.667191 18 C 6.671956 4.391134 4.280203 3.673764 4.351436 19 C 10.336952 8.958768 8.936030 8.923496 9.275000 20 C 7.371781 5.364819 5.292381 4.938435 5.488183 21 C 8.350981 6.398483 6.529387 6.144780 6.774778 22 C 9.221318 7.474620 7.595049 7.342055 7.890825 23 C 9.219857 7.666290 7.631704 7.541352 7.940092 24 C 8.340971 6.828365 6.606673 6.600959 6.881487 25 C 7.374132 5.635014 5.353992 5.240914 5.571446 26 C 3.312534 2.514833 1.525451 2.537103 2.999977 27 C 3.715944 3.580500 2.535355 3.621632 3.665339 28 C 4.381830 4.716008 3.805715 4.765000 4.657187 29 C 4.702323 5.073128 4.347236 5.118541 5.097990 30 C 4.384545 4.384828 3.844026 4.417014 4.640882 31 C 3.694733 3.103790 2.557414 3.121950 3.619507 32 H 3.128973 4.458041 5.221410 6.626503 7.627090 33 H 1.080455 2.865654 3.583178 4.880840 5.917543 34 H 4.342253 2.648817 1.931197 2.502539 3.100598 35 H 4.928395 2.743330 2.164447 1.092082 2.154363 36 H 8.155221 5.767155 5.886470 4.952468 5.664046 37 H 8.594302 6.547986 6.815911 6.306831 7.048562 38 H 10.055360 8.333221 8.554546 8.271959 8.869192 39 H 8.588028 7.285989 6.949552 7.077620 7.224008 40 H 6.829230 5.151144 4.640638 4.617623 4.799020 41 H 3.990298 3.823661 2.730554 3.865595 3.818448 42 H 5.532897 6.119875 5.430001 6.168893 6.061748 43 H 5.036888 5.061330 4.689296 5.087903 5.351953 44 H 2.734079 1.090068 2.183940 2.822208 4.232528 45 H 3.301205 1.089484 2.177269 2.732130 4.177779 46 H 6.056039 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434583 2.793470 24 C 5.540551 4.933110 3.762761 2.453494 2.418334 25 C 4.158846 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254684 5.767534 10.307006 6.776832 27 C 4.879858 7.248540 6.572462 10.556405 7.393289 28 C 6.129545 8.535115 7.920948 11.893994 8.770885 29 C 6.575779 8.987953 8.559432 12.933112 9.559753 30 C 5.868210 8.213342 7.964284 12.739848 9.098865 31 C 4.528699 6.855394 6.612107 11.493223 7.768674 32 H 6.751829 7.928900 7.026144 8.816168 7.098839 33 H 5.744775 7.656026 7.228771 11.259776 8.076947 34 H 2.467273 4.218270 3.204009 7.109723 3.804245 35 H 2.119875 4.263836 4.331060 9.801471 5.703166 36 H 3.490499 1.079167 2.204085 6.596982 2.931635 37 H 4.821454 2.743442 2.723897 4.582591 2.157506 38 H 6.860569 5.068647 4.645480 2.670945 3.401848 39 H 6.182565 5.870459 4.631784 2.673000 3.401125 40 H 3.779622 4.020346 2.684837 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804181 6.939062 42 H 7.639336 10.053448 9.635281 13.952138 10.629984 43 H 6.507178 8.765583 8.657462 13.625018 9.866914 44 H 3.397377 5.168234 5.019741 9.875390 6.133317 45 H 2.561051 3.946388 3.543890 8.121192 4.481862 46 H 2.769888 4.798002 4.201677 8.595236 5.103342 47 H 2.685931 4.466485 4.389501 9.436515 5.581843 48 H 3.436698 5.699860 5.407984 10.257076 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419762 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040465 9.082110 9.041519 7.941082 6.731905 27 C 8.716785 9.626874 9.388705 8.175432 7.089929 28 C 10.096953 11.008858 10.748986 9.515150 8.452059 29 C 10.847964 11.858899 11.725695 10.547458 9.403860 30 C 10.320662 11.430104 11.458573 10.375092 9.144396 31 C 8.965947 10.097711 10.184768 9.151940 7.891084 32 H 7.860160 8.297218 8.026069 7.273452 6.779114 33 H 9.085004 10.039405 10.093042 9.195329 8.148795 34 H 5.125506 6.013252 5.855771 4.742165 3.559101 35 H 6.797694 8.066541 8.396162 7.543698 6.170763 36 H 2.929151 4.245965 5.260104 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389182 3.866257 3.389316 2.141650 1.082832 41 H 8.281455 9.077278 8.707456 7.441528 6.456926 42 H 11.924998 12.925363 12.764094 11.565597 10.443197 43 H 11.041038 12.202620 12.315049 11.278541 10.015383 44 H 7.088313 8.241869 8.554329 7.783729 6.553569 45 H 5.413202 6.510424 6.809750 6.096576 4.911520 46 H 6.457061 7.444756 7.323630 6.168414 4.938039 47 H 6.777580 7.933552 8.086877 7.122833 5.810632 48 H 7.837579 8.941625 8.944110 7.835836 6.553234 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654473 5.647892 6.481390 7.248867 7.254944 33 H 3.143352 3.631262 4.037490 4.053794 3.612000 34 H 3.201369 3.615505 4.998450 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041554 4.089581 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336677 9.153057 10.518468 11.155157 10.503836 38 H 10.057372 10.647603 12.031181 12.851070 12.375873 39 H 8.167596 8.218650 9.506706 10.631989 10.600619 40 H 5.917593 6.159563 7.500018 8.501786 8.334674 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973029 4.903433 4.957173 4.024984 45 H 3.460288 4.489795 5.708506 6.125770 5.418169 46 H 3.319374 3.650649 4.732867 5.439519 5.223030 47 H 4.010417 4.727012 5.639305 5.963912 5.412874 48 H 2.673592 3.195738 3.931870 4.243829 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953914 4.925425 0.000000 35 H 2.823178 7.125535 4.807299 3.501507 0.000000 36 H 7.853483 8.734441 8.586575 5.257768 5.208228 37 H 9.127861 8.318788 9.264429 5.652918 6.806477 38 H 11.028377 9.047253 10.877943 7.035128 8.933807 39 H 9.452461 7.325461 9.465628 5.024986 8.083097 40 H 7.139345 6.424881 7.563129 2.775609 5.630848 41 H 3.363095 5.297688 4.176878 3.177365 4.518862 42 H 3.383894 8.033395 4.818174 6.932241 6.048319 43 H 2.131928 8.044208 4.130805 6.555809 4.557421 44 H 2.788380 5.156168 2.700319 3.637927 2.575054 45 H 4.093898 4.587232 3.794580 2.552582 3.023265 46 H 4.244818 7.389575 6.232609 2.674052 3.059627 47 H 4.434442 8.579527 6.846441 3.908768 2.518378 48 H 3.076382 7.890700 5.746285 3.772771 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280800 4.949933 4.294680 0.000000 40 H 4.741756 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829105 10.120240 7.382051 5.480862 42 H 11.088649 12.237539 13.922632 11.609460 9.521011 43 H 9.711303 11.140029 13.116350 11.557252 9.248382 44 H 6.063989 7.097132 9.046845 8.298556 6.114144 45 H 4.854871 5.511950 7.326736 6.668285 4.602336 46 H 5.806275 6.889192 8.469972 6.394345 4.056844 47 H 5.354088 6.961440 8.863513 7.541163 5.151323 48 H 6.693228 8.111944 9.929896 8.103367 5.716805 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955854 4.499718 0.000000 45 H 4.572653 7.183338 6.062001 1.771437 0.000000 46 H 3.491643 6.394379 6.056848 4.763873 4.403371 47 H 4.895428 6.878317 5.991850 4.922461 4.823800 48 H 3.557349 5.139907 4.555418 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4930680882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000038 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3277 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000076 -0.000000518 -0.000000448 2 9 0.000000127 0.000000122 0.000000028 3 9 0.000000612 0.000000827 0.000000348 4 8 0.000000135 0.000000167 0.000000135 5 7 -0.000000224 0.000000091 0.000000414 6 7 -0.000000360 0.000000144 0.000000564 7 7 -0.000000142 0.000000210 0.000000824 8 7 -0.000000045 -0.000000076 -0.000000415 9 7 -0.000000432 -0.000000422 -0.000000075 10 6 -0.000000302 0.000000326 0.000000621 11 6 -0.000000209 0.000000296 0.000000656 12 6 -0.000000139 -0.000000048 0.000000125 13 6 0.000000013 0.000000089 -0.000000036 14 6 0.000000166 0.000000050 -0.000000202 15 6 0.000000411 0.000000122 -0.000000340 16 6 0.000000205 -0.000000288 -0.000000253 17 6 -0.000000422 -0.000000637 -0.000000458 18 6 -0.000000186 -0.000000281 -0.000000396 19 6 -0.000000461 -0.000000370 -0.000000270 20 6 -0.000000203 -0.000000453 -0.000000089 21 6 -0.000000359 -0.000000619 -0.000000207 22 6 -0.000000267 -0.000000660 -0.000000346 23 6 -0.000000335 -0.000000430 -0.000000085 24 6 -0.000000093 -0.000000305 0.000000081 25 6 -0.000000060 -0.000000261 -0.000000270 26 6 0.000000172 0.000000301 0.000000141 27 6 0.000000396 0.000000471 0.000000148 28 6 0.000000400 0.000000708 0.000000245 29 6 0.000000519 0.000000637 0.000000269 30 6 0.000000403 0.000000445 0.000000133 31 6 0.000000239 0.000000269 0.000000017 32 1 -0.000000415 0.000000246 0.000000832 33 1 -0.000000157 0.000000302 0.000000529 34 1 0.000000063 0.000000066 0.000000000 35 1 0.000000138 -0.000000088 -0.000000282 36 1 -0.000000264 -0.000000705 -0.000000562 37 1 -0.000000449 -0.000000703 -0.000000406 38 1 -0.000000543 -0.000000727 -0.000000329 39 1 -0.000000079 -0.000000091 -0.000000074 40 1 0.000000020 -0.000000070 -0.000000209 41 1 0.000000357 0.000000491 0.000000204 42 1 0.000000570 0.000000768 0.000000305 43 1 0.000000365 0.000000422 0.000000118 44 1 -0.000000207 -0.000000006 0.000000148 45 1 -0.000000188 -0.000000149 0.000000119 46 1 0.000000417 0.000000141 -0.000000340 47 1 0.000000406 -0.000000029 -0.000000559 48 1 0.000000484 0.000000224 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000832 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 0.000000223 RMS 0.000000055 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= -4.55D-12 DEPred=-8.96D-12 R= 5.07D-01 Trust test= 5.07D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.02726473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 -0.00000 0.00000 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-3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.900529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973904 7.928235 6.666787 2 9 0 -2.010743 10.807683 2.820761 3 9 0 2.349015 9.406363 -0.071950 4 8 0 1.087311 8.425772 4.448296 5 7 0 1.127529 11.186771 5.096728 6 7 0 2.119156 10.907672 5.972515 7 7 0 2.735341 12.581987 4.589420 8 7 0 -0.487347 7.382550 6.488937 9 7 0 3.761472 4.252742 11.999761 10 6 0 3.055878 11.767496 5.628273 11 6 0 1.517483 12.184086 4.282650 12 6 0 -0.104807 10.428547 5.106726 13 6 0 -0.056367 9.192570 4.169298 14 6 0 -1.346835 8.332252 4.367481 15 6 0 -1.354423 7.107842 3.441621 16 6 0 -1.471173 7.876917 5.798356 17 6 0 -2.190566 7.235622 8.031518 18 6 0 -0.870980 7.018641 7.765206 19 6 0 2.981976 4.723813 11.286252 20 6 0 0.123613 6.437372 8.684352 21 6 0 -0.112468 6.380362 10.061754 22 6 0 0.818395 5.817841 10.916928 23 6 0 2.013416 5.306424 10.402802 24 6 0 2.264308 5.366676 9.029858 25 6 0 1.324671 5.928375 8.182148 26 6 0 0.058721 9.653790 2.719804 27 6 0 1.168858 9.310351 1.952774 28 6 0 1.266858 9.753461 0.645388 29 6 0 0.295526 10.538322 0.050611 30 6 0 -0.817125 10.888812 0.804697 31 6 0 -0.912047 10.444213 2.109791 32 1 0 4.002396 11.814543 6.147888 33 1 0 0.888643 12.583470 3.500067 34 1 0 0.945320 8.005932 5.317355 35 1 0 -2.208103 8.961262 4.132522 36 1 0 -2.740510 7.011518 8.932596 37 1 0 -1.024836 6.794634 10.475512 38 1 0 0.629635 5.779479 11.983395 39 1 0 3.192163 4.971417 8.633058 40 1 0 1.514411 5.970799 7.116914 41 1 0 1.950852 8.701015 2.384536 42 1 0 0.412444 10.864239 -0.975666 43 1 0 -1.611961 11.500810 0.395488 44 1 0 -0.927140 11.085599 4.823355 45 1 0 -0.254343 10.104953 6.136241 46 1 0 -0.464710 6.500675 3.615406 47 1 0 -2.238547 6.494278 3.627258 48 1 0 -1.365817 7.414830 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654321 4.233238 4.794381 0.000000 5 N 5.468536 3.895187 5.601528 2.836406 0.000000 6 N 5.941238 5.196115 6.232361 3.089947 1.352118 7 N 7.652995 5.366713 5.653512 4.473258 2.188389 8 N 2.551934 5.244786 7.428729 2.780661 4.360982 9 N 9.344258 12.670428 13.201555 9.032715 10.132635 10 C 7.223344 5.871457 6.210245 4.053976 2.082861 11 C 6.630908 4.059555 5.231609 3.786478 1.345149 12 C 4.113036 3.000328 5.821065 2.421938 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875506 2.437282 3.847409 15 C 3.701008 3.808549 5.598556 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266224 17 C 1.719250 6.320122 9.538664 5.000041 5.935851 18 C 2.540900 6.332727 8.802875 4.100831 5.337427 19 C 8.190255 11.558773 12.301857 8.003243 9.138874 20 C 3.985957 7.618188 9.510002 4.777721 6.036198 21 C 4.702077 8.696930 10.858524 6.093774 7.020729 22 C 6.074454 9.922220 11.660863 6.979743 7.924374 23 C 6.760552 10.195344 11.253558 6.785583 7.969799 24 C 6.291626 9.296962 9.958372 5.633303 7.115848 25 C 4.977299 7.979794 9.015311 4.498331 6.099952 26 C 5.268113 2.371569 3.619470 2.356631 3.023599 27 C 6.426090 3.620120 2.345527 2.648917 3.661572 28 C 7.587671 4.072628 1.343918 4.032010 4.678485 29 C 7.827867 3.614576 2.348014 4.942613 5.155193 30 C 6.912366 2.344316 3.604249 4.792626 4.721440 31 C 5.598893 1.358205 4.058528 3.679693 3.692297 32 H 8.002587 6.945602 6.871637 4.782270 3.124724 33 H 6.827780 3.467176 4.998600 4.269082 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193684 35 H 2.841846 2.273530 6.216352 3.353538 4.124200 36 H 2.455348 7.231732 10.616986 6.063107 6.863552 37 H 4.426094 8.698953 11.377740 6.591594 7.270135 38 H 6.772663 10.779994 12.705979 7.999378 8.769999 39 H 7.115432 9.742434 9.805958 5.820241 7.443049 40 H 4.917229 7.367434 8.011206 3.651140 5.606888 41 H 6.571764 4.508056 2.586576 2.254011 3.769991 42 H 8.859715 4.504208 2.586970 5.985059 6.122854 43 H 7.344888 2.553704 4.504946 5.759096 5.450238 44 H 4.190039 2.293865 6.125116 3.357583 2.075243 45 H 3.523576 3.817220 6.768097 2.732918 2.039727 46 H 4.200584 4.644566 5.473269 2.609306 5.166144 47 H 3.440308 4.394063 6.573440 3.932697 5.958968 48 H 4.593692 3.479811 4.883599 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414412 6.405312 0.000000 9 N 9.127595 11.195643 7.630030 0.000000 10 C 1.317289 1.358439 5.702888 9.877512 0.000000 11 C 2.201565 1.317425 5.651708 11.291392 2.085883 12 C 2.434165 3.601575 3.366741 10.030086 3.471991 13 C 3.305460 4.411154 2.973657 10.014686 4.294755 14 C 4.606735 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928915 3.180160 10.371391 6.778243 16 C 4.701730 6.426038 1.299697 8.886656 5.971576 17 C 6.024711 8.043396 2.302629 7.750567 7.337482 18 C 5.222951 7.351326 1.381473 6.858664 6.522141 19 C 8.198803 10.327598 6.489940 1.156987 9.035024 20 C 5.596412 7.832361 2.467080 5.385032 6.807938 21 C 6.496041 8.747377 3.729603 4.825977 7.662596 22 C 7.214262 9.458631 4.874463 3.504820 8.268893 23 C 7.142310 9.340792 5.087481 2.591568 8.101130 24 C 6.330170 8.485286 4.253427 3.507516 7.291629 25 C 5.505187 7.692089 2.874892 4.829069 6.604142 26 C 4.049413 4.385669 4.434307 11.357785 4.680801 27 C 4.428636 4.484347 5.199635 11.543093 4.807047 28 C 5.516965 5.070738 6.545649 12.860902 5.664457 29 C 6.207334 5.543469 7.212754 13.939279 6.343558 30 C 5.943774 5.459943 6.686794 13.796030 6.248130 31 C 4.931898 4.901231 5.360136 12.569312 5.465823 32 H 2.097562 2.150169 6.317964 9.564690 1.080791 33 H 3.230396 2.144058 6.154368 12.243324 3.145152 34 H 3.198003 4.967328 1.952881 8.165274 4.324407 35 H 5.089131 6.144595 3.317532 10.940724 6.149937 36 H 6.896263 8.937463 3.344529 7.700268 8.193655 37 H 6.861395 9.070748 4.065381 5.629680 8.054645 38 H 8.040380 10.265426 5.831514 3.484193 9.062592 39 H 6.593099 8.630207 4.893834 3.489312 7.431958 40 H 5.103731 7.182388 2.528722 5.642978 6.180118 41 H 4.215596 4.531983 4.952703 10.747932 4.598501 42 H 7.154856 6.270302 8.285654 14.942877 7.170469 43 H 6.736192 6.136533 7.440090 14.699233 7.017257 44 H 3.260697 3.963290 4.084134 10.962291 4.120353 45 H 2.510908 4.179301 2.755025 9.206303 3.738936 46 H 5.626184 6.940561 3.005894 9.654597 6.647224 47 H 6.630825 7.919944 3.470581 10.541514 7.735750 48 H 6.094851 6.952460 4.187745 11.337947 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546285 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231248 4.806201 4.827131 3.916586 4.667185 18 C 6.671940 4.391127 4.280201 3.673765 4.351444 19 C 10.336869 8.958726 8.936014 8.923498 9.275030 20 C 7.371742 5.364799 5.292374 4.938437 5.488201 21 C 8.350928 6.398450 6.529372 6.144776 6.774795 22 C 9.221250 7.474581 7.595032 7.342053 7.890847 23 C 9.219786 7.666253 7.631691 7.541354 7.940119 24 C 8.340913 6.828339 6.606666 6.600966 6.881517 25 C 7.374089 5.634996 5.353989 5.240921 5.571471 26 C 3.312533 2.514834 1.525451 2.537102 2.999974 27 C 3.715941 3.580503 2.535355 3.621629 3.665331 28 C 4.381829 4.716010 3.805715 4.764997 4.657180 29 C 4.702326 5.073127 4.347236 5.118541 5.097987 30 C 4.384551 4.384826 3.844026 4.417015 4.640883 31 C 3.694738 3.103788 2.557414 3.121952 3.619508 32 H 3.128973 4.458040 5.221410 6.626497 7.627085 33 H 1.080455 2.865656 3.583171 4.880842 5.917538 34 H 4.342230 2.648811 1.931196 2.502542 3.100606 35 H 4.928401 2.743329 2.164446 1.092082 2.154363 36 H 8.155242 5.767174 5.886477 4.952468 5.664038 37 H 8.594250 6.547950 6.815891 6.306822 7.048571 38 H 10.055284 8.333175 8.554525 8.271954 8.869213 39 H 8.587969 7.285966 6.949549 7.077631 7.224041 40 H 6.829202 5.151140 4.640645 4.617636 4.799047 41 H 3.990291 3.823666 2.730554 3.865591 3.818438 42 H 5.532901 6.119875 5.430001 6.168892 6.061745 43 H 5.036896 5.061327 4.689296 5.087906 5.351955 44 H 2.734085 1.090068 2.183941 2.822213 4.232531 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056028 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158850 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306994 6.776827 27 C 4.879856 7.248542 6.572461 10.556398 7.393286 28 C 6.129544 8.535116 7.920947 11.893989 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868213 8.213348 7.964284 12.739834 9.098861 31 C 4.528702 6.855400 6.612106 11.493207 7.768669 32 H 6.751817 7.928894 7.026108 8.816036 7.098772 33 H 5.744780 7.656046 7.228762 11.259703 8.076917 34 H 2.467275 4.218274 3.204008 7.109712 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870456 4.631784 2.672999 3.401125 40 H 3.779629 4.020340 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804178 6.939060 42 H 7.639337 10.053451 9.635281 13.952131 10.629982 43 H 6.507181 8.765590 8.657462 13.625003 9.866909 44 H 3.397387 5.168257 5.019740 9.875350 6.133302 45 H 2.561052 3.946403 3.543881 8.121148 4.481838 46 H 2.769888 4.797997 4.201689 8.595276 5.103366 47 H 2.685930 4.466475 4.389511 9.436556 5.581867 48 H 3.436698 5.699856 5.407991 10.257106 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040451 9.082095 9.041509 7.941080 6.731905 27 C 8.716776 9.626864 9.388700 8.175433 7.089933 28 C 10.096944 11.008849 10.748982 9.515153 8.452064 29 C 10.847952 11.858886 11.725688 10.547460 9.403864 30 C 10.320648 11.430087 11.458562 10.375090 9.144398 31 C 8.965931 10.097693 10.184755 9.151936 7.891085 32 H 7.860074 8.297110 8.025954 7.273354 6.779041 33 H 9.084960 10.039347 10.092981 9.195279 8.148760 34 H 5.125496 6.013241 5.855762 4.742160 3.559100 35 H 6.797685 8.066533 8.396158 7.543700 6.170768 36 H 2.929157 4.245968 5.260102 5.269077 4.273414 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281448 9.077272 8.707454 7.441531 6.456930 42 H 11.924987 12.925351 12.764088 11.565600 10.443202 43 H 11.041022 12.202601 12.315037 11.278538 10.015385 44 H 7.088284 8.241832 8.554295 7.783707 6.553557 45 H 5.413166 6.510382 6.809711 6.096548 4.911500 46 H 6.457085 7.444787 7.323667 6.168451 4.938072 47 H 6.777605 7.933584 8.086914 7.122871 5.810662 48 H 7.837593 8.941645 8.944136 7.835866 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647911 6.481415 7.248891 7.254961 33 H 3.143343 3.631246 4.037473 4.053784 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308630 8.323803 9.604950 10.027238 9.208450 37 H 8.336659 9.153043 10.518454 11.155139 10.503814 38 H 10.057352 10.647590 12.031167 12.851052 12.375851 39 H 8.167597 8.218656 9.506714 10.631996 10.600622 40 H 5.917603 6.159574 7.500030 8.501799 8.334686 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024977 45 H 3.460288 4.489798 5.708508 6.125770 5.418165 46 H 3.319370 3.650639 4.732859 5.439514 5.223029 47 H 4.010414 4.727004 5.639298 5.963910 5.412875 48 H 2.673588 3.195731 3.931863 4.243825 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953890 4.925404 0.000000 35 H 2.823180 7.125533 4.807310 3.501508 0.000000 36 H 7.853492 8.734439 8.586603 5.257772 5.208230 37 H 9.127839 8.318707 9.264386 5.652906 6.806462 38 H 11.028353 9.047135 10.877877 7.035114 8.933795 39 H 9.452462 7.325361 9.465577 5.024984 8.083103 40 H 7.139356 6.424828 7.563106 2.775615 5.630859 41 H 3.363095 5.297708 4.176859 3.177367 4.518860 42 H 3.383894 8.033421 4.818164 6.932242 6.048320 43 H 2.131928 8.044225 4.130809 6.555810 4.557425 44 H 2.788375 5.156169 2.700328 3.637924 2.575059 45 H 4.093894 4.587228 3.794584 2.552578 3.023259 46 H 4.244818 7.389567 6.232596 2.674063 3.059627 47 H 4.434444 8.579520 6.846440 3.908776 2.518378 48 H 3.076382 7.890700 5.746278 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829094 10.120231 7.382058 5.480872 42 H 11.088653 12.237522 13.922615 11.609468 9.521025 43 H 9.711312 11.140005 13.116325 11.557255 9.248394 44 H 6.064017 7.097099 9.046802 8.298537 6.114144 45 H 4.854891 5.511910 7.326688 6.668260 4.602330 46 H 5.806267 6.889210 8.470003 6.394387 4.056877 47 H 5.354074 6.961458 8.863545 7.541203 5.151352 48 H 6.693221 8.111951 9.929914 8.103401 5.716833 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499710 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491630 6.394375 6.056848 4.763876 4.403372 47 H 4.895417 6.878315 5.991854 4.922466 4.823798 48 H 3.557340 5.139904 4.555420 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940269929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000055 -0.000011 0.000007 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3140 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000000 -0.000000357 -0.000000476 2 9 0.000000056 0.000000062 -0.000000054 3 9 0.000000580 0.000000877 0.000000383 4 8 0.000000113 0.000000236 0.000000044 5 7 -0.000000247 0.000000392 0.000000217 6 7 -0.000000008 -0.000000200 0.000000634 7 7 -0.000000770 0.000000402 0.000000746 8 7 0.000000062 -0.000000352 -0.000000225 9 7 -0.000000336 -0.000000560 -0.000000052 10 6 -0.000000324 0.000000230 0.000000782 11 6 0.000000069 0.000000354 0.000000352 12 6 -0.000000290 -0.000000041 0.000000227 13 6 0.000000272 0.000000092 0.000000109 14 6 0.000000110 -0.000000154 -0.000000227 15 6 0.000000376 0.000000049 -0.000000428 16 6 -0.000000277 -0.000000061 -0.000000404 17 6 -0.000000087 -0.000000343 -0.000000464 18 6 -0.000000166 -0.000000552 -0.000000158 19 6 -0.000000558 -0.000000335 -0.000000221 20 6 -0.000000151 -0.000000364 -0.000000412 21 6 -0.000000392 -0.000000572 -0.000000325 22 6 -0.000000460 -0.000000638 -0.000000246 23 6 -0.000000180 -0.000000505 -0.000000144 24 6 -0.000000182 -0.000000184 -0.000000161 25 6 -0.000000056 -0.000000197 -0.000000141 26 6 0.000000271 0.000000331 0.000000090 27 6 0.000000345 0.000000541 0.000000242 28 6 0.000000579 0.000000621 0.000000233 29 6 0.000000420 0.000000632 0.000000223 30 6 0.000000307 0.000000431 0.000000133 31 6 0.000000301 0.000000286 0.000000078 32 1 -0.000000383 0.000000264 0.000000879 33 1 -0.000000066 0.000000195 0.000000685 34 1 0.000000076 0.000000095 -0.000000002 35 1 0.000000119 -0.000000096 -0.000000232 36 1 -0.000000289 -0.000000687 -0.000000552 37 1 -0.000000492 -0.000000758 -0.000000359 38 1 -0.000000593 -0.000000794 -0.000000291 39 1 -0.000000061 -0.000000101 -0.000000078 40 1 0.000000054 -0.000000065 -0.000000129 41 1 0.000000384 0.000000556 0.000000252 42 1 0.000000582 0.000000763 0.000000277 43 1 0.000000328 0.000000394 0.000000103 44 1 -0.000000090 -0.000000076 0.000000166 45 1 -0.000000269 -0.000000118 0.000000157 46 1 0.000000413 0.000000146 -0.000000346 47 1 0.000000429 -0.000000019 -0.000000563 48 1 0.000000483 0.000000178 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 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 0.000000371 RMS 0.000000094 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= -8.64D-12 DEPred=-1.90D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.15333091D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.24606 0.75394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.563359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928265 6.666801 2 9 0 -2.010743 10.807676 2.820754 3 9 0 2.349022 9.406355 -0.071946 4 8 0 1.087314 8.425777 4.448302 5 7 0 1.127527 11.186784 5.096718 6 7 0 2.119162 10.907688 5.972497 7 7 0 2.735327 12.582009 4.589399 8 7 0 -0.487347 7.382553 6.488943 9 7 0 3.761461 4.252700 11.999752 10 6 0 3.055877 11.767519 5.628249 11 6 0 1.517470 12.184102 4.282637 12 6 0 -0.104805 10.428555 5.106724 13 6 0 -0.056364 9.192573 4.169301 14 6 0 -1.346831 8.332256 4.367487 15 6 0 -1.354419 7.107841 3.441633 16 6 0 -1.471170 7.876928 5.798364 17 6 0 -2.190561 7.235648 8.031531 18 6 0 -0.870978 7.018651 7.765215 19 6 0 2.981967 4.723781 11.286246 20 6 0 0.123613 6.437372 8.684357 21 6 0 -0.112479 6.380331 10.061756 22 6 0 0.818381 5.817800 10.916926 23 6 0 2.013411 5.306403 10.402800 24 6 0 2.264314 5.366686 9.029860 25 6 0 1.324679 5.928394 8.182153 26 6 0 0.058724 9.653788 2.719805 27 6 0 1.168863 9.310348 1.952778 28 6 0 1.266863 9.753452 0.645390 29 6 0 0.295529 10.538308 0.050608 30 6 0 -0.817124 10.888799 0.804691 31 6 0 -0.912045 10.444206 2.109787 32 1 0 4.002399 11.814571 6.147857 33 1 0 0.888621 12.583482 3.500060 34 1 0 0.945322 8.005937 5.317360 35 1 0 -2.208101 8.961264 4.132525 36 1 0 -2.740504 7.011554 8.932611 37 1 0 -1.024855 6.794585 10.475516 38 1 0 0.629611 5.779414 11.983390 39 1 0 3.192174 4.971442 8.633059 40 1 0 1.514428 5.970841 7.116921 41 1 0 1.950858 8.701018 2.384544 42 1 0 0.412447 10.864219 -0.975671 43 1 0 -1.611961 11.500792 0.395478 44 1 0 -0.927142 11.085602 4.823353 45 1 0 -0.254337 10.104964 6.136240 46 1 0 -0.464706 6.500676 3.615421 47 1 0 -2.238542 6.494277 3.627274 48 1 0 -1.365814 7.414823 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794379 0.000000 5 N 5.468526 3.895186 5.601523 2.836409 0.000000 6 N 5.941235 5.196114 6.232345 3.089946 1.352118 7 N 7.652984 5.366707 5.653507 4.473267 2.188389 8 N 2.551934 5.244789 7.428729 2.780664 4.360995 9 N 9.344259 12.670439 13.201553 9.032720 10.132670 10 C 7.223339 5.871453 6.210230 4.053980 2.082861 11 C 6.630894 4.059549 5.231611 3.786486 1.345149 12 C 4.113024 3.000332 5.821064 2.421938 1.446947 13 C 4.043263 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701015 3.808547 5.598560 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320119 9.538664 5.000041 5.935849 18 C 2.540900 6.332730 8.802875 4.100833 5.337437 19 C 8.190256 11.558784 12.301855 8.003247 9.138906 20 C 3.985958 7.618193 9.510002 4.777723 6.036217 21 C 4.702077 8.696947 10.858532 6.093785 7.020769 22 C 6.074454 9.922238 11.660870 6.979755 7.924417 23 C 6.760553 10.195354 11.253557 6.785588 7.969829 24 C 6.291628 9.296961 9.958362 5.633298 7.115858 25 C 4.977301 7.979789 9.015300 4.498323 6.099954 26 C 5.268110 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648916 3.661568 28 C 7.587670 4.072628 1.343918 4.032009 4.678481 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912363 2.344316 3.604249 4.792625 4.721436 31 C 5.598889 1.358205 4.058528 3.679693 3.692294 32 H 8.002585 6.945598 6.871616 4.782272 3.124724 33 H 6.827762 3.467168 4.998614 4.269093 2.134750 34 H 4.145757 4.777144 5.742487 0.975546 3.193692 35 H 2.841845 2.273529 6.216353 3.353539 4.124199 36 H 2.455347 7.231728 10.616986 6.063106 6.863548 37 H 4.426094 8.698980 11.377756 6.591613 7.270187 38 H 6.772662 10.780018 12.705991 7.999393 8.770053 39 H 7.115434 9.742426 9.805940 5.820228 7.443047 40 H 4.917232 7.367418 8.011186 3.651119 5.606868 41 H 6.571764 4.508057 2.586576 2.254010 3.769986 42 H 8.859713 4.504208 2.586969 5.985058 6.122850 43 H 7.344883 2.553704 4.504946 5.759096 5.450235 44 H 4.190021 2.293870 6.125118 3.357583 2.075242 45 H 3.523565 3.817226 6.768095 2.732916 2.039728 46 H 4.200592 4.644564 5.473272 2.609305 5.166145 47 H 3.440319 4.394062 6.573444 3.932697 5.958969 48 H 4.593698 3.479809 4.883604 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405328 0.000000 9 N 9.127640 11.195698 7.630030 0.000000 10 C 1.317289 1.358439 5.702907 9.877570 0.000000 11 C 2.201565 1.317425 5.651720 11.291434 2.085883 12 C 2.434166 3.601575 3.366748 10.030105 3.471992 13 C 3.305458 4.411156 2.973661 10.014694 4.294755 14 C 4.606737 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180154 10.371376 6.778244 16 C 4.701736 6.426041 1.299697 8.886656 5.971582 17 C 6.024717 8.043396 2.302629 7.750569 7.337488 18 C 5.222968 7.351340 1.381473 6.858664 6.522159 19 C 8.198846 10.327649 6.489940 1.156987 9.035078 20 C 5.596439 7.832388 2.467080 5.385032 6.807968 21 C 6.496093 8.747428 3.729607 4.825977 7.662653 22 C 7.214317 9.458689 4.874466 3.504821 8.268957 23 C 7.142350 9.340837 5.087481 2.591568 8.101178 24 C 6.330185 8.485307 4.253424 3.507516 7.291652 25 C 5.505193 7.692100 2.874888 4.829069 6.604154 26 C 4.049405 4.385666 4.434309 11.357791 4.680794 27 C 4.428624 4.484344 5.199636 11.543095 4.807036 28 C 5.516951 5.070733 6.545649 12.860903 5.664444 29 C 6.207323 5.543461 7.212755 13.939282 6.343545 30 C 5.943766 5.459934 6.686795 13.796036 6.248120 31 C 4.931892 4.901224 5.360138 12.569319 5.465815 32 H 2.097562 2.150169 6.317985 9.564758 1.080791 33 H 3.230396 2.144058 6.154378 12.243361 3.145152 34 H 3.198010 4.967341 1.952883 8.165279 4.324418 35 H 5.089132 6.144591 3.317533 10.940726 6.149936 36 H 6.896267 8.937460 3.344529 7.700271 8.193659 37 H 6.861461 9.070811 4.065389 5.629679 8.054715 38 H 8.040448 10.265498 5.831518 3.484193 9.062670 39 H 6.593100 8.630215 4.893829 3.489312 7.431966 40 H 5.103711 7.182374 2.528713 5.642978 6.180103 41 H 4.215582 4.531983 4.952704 10.747931 4.598491 42 H 7.154845 6.270293 8.285655 14.942880 7.170455 43 H 6.736186 6.136523 7.440092 14.699240 7.017247 44 H 3.260698 3.963287 4.084137 10.962309 4.120353 45 H 2.510912 4.179302 2.755034 9.206323 3.738939 46 H 5.626184 6.940566 3.005886 9.654578 6.647226 47 H 6.630827 7.919946 3.470572 10.541493 7.735752 48 H 6.094849 6.952461 4.187739 11.337933 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546285 1.563563 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231244 4.806196 4.827129 3.916586 4.667187 18 C 6.671950 4.391132 4.280202 3.673765 4.351440 19 C 10.336908 8.958744 8.936021 8.923498 9.275017 20 C 7.371762 5.364808 5.292377 4.938436 5.488193 21 C 8.350970 6.398477 6.529386 6.144781 6.774785 22 C 9.221296 7.474609 7.595046 7.342056 7.890835 23 C 9.219820 7.666270 7.631697 7.541353 7.940107 24 C 8.340926 6.828340 6.606663 6.600962 6.881506 25 C 7.374094 5.634992 5.353983 5.240916 5.571463 26 C 3.312533 2.514834 1.525451 2.537102 2.999975 27 C 3.715943 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073128 4.347236 5.118541 5.097988 30 C 4.384547 4.384828 3.844026 4.417015 4.640882 31 C 3.694734 3.103790 2.557415 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583175 4.880841 5.917541 34 H 4.342242 2.648813 1.931197 2.502541 3.100603 35 H 4.928397 2.743329 2.164446 1.092082 2.154363 36 H 8.155234 5.767167 5.886474 4.952467 5.664040 37 H 8.594303 6.547988 6.815913 6.306831 7.048564 38 H 10.055343 8.333212 8.554544 8.271959 8.869200 39 H 8.587972 7.285958 6.949538 7.077623 7.224030 40 H 6.829186 5.151118 4.640626 4.617626 4.799041 41 H 3.990295 3.823663 2.730554 3.865593 3.818443 42 H 5.532899 6.119876 5.430001 6.168892 6.061746 43 H 5.036890 5.061329 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177778 46 H 6.056032 4.216841 2.778460 2.167587 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028499 2.501374 3.717409 1.398650 22 C 5.973419 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767534 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556400 7.393287 28 C 6.129544 8.535116 7.920948 11.893990 8.770884 29 C 6.575779 8.987955 8.559433 12.933106 9.559752 30 C 5.868212 8.213346 7.964285 12.739840 9.098864 31 C 4.528701 6.855398 6.612108 11.493214 7.768672 32 H 6.751824 7.928903 7.026130 8.816100 7.098808 33 H 5.744778 7.656038 7.228768 11.259738 8.076933 34 H 2.467274 4.218273 3.204009 7.109717 3.804244 35 H 2.119875 4.263836 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821454 2.743442 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401848 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779624 4.020347 2.684838 4.592614 2.146828 41 H 4.903424 7.154517 6.304343 9.804178 6.939060 42 H 7.639337 10.053450 9.635282 13.952133 10.629983 43 H 6.507180 8.765588 8.657463 13.625010 9.866912 44 H 3.397381 5.168247 5.019740 9.875367 6.133309 45 H 2.561052 3.946398 3.543886 8.121167 4.481849 46 H 2.769888 4.797998 4.201683 8.595258 5.103355 47 H 2.685929 4.466476 4.389505 9.436537 5.581854 48 H 3.436698 5.699857 5.407988 10.257093 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040464 9.082107 9.041513 7.941074 6.731898 27 C 8.716786 9.626873 9.388701 8.175425 7.089923 28 C 10.096954 11.008858 10.748983 9.515144 8.452054 29 C 10.847964 11.858897 11.725691 10.547453 9.403855 30 C 10.320661 11.430101 11.458567 10.375085 9.144391 31 C 8.965946 10.097707 10.184761 9.151932 7.891078 32 H 7.860139 8.297183 8.026011 7.273383 6.779057 33 H 9.084995 10.039387 10.093010 9.195290 8.148763 34 H 5.125508 6.013252 5.855766 4.742156 3.559092 35 H 6.797692 8.066539 8.396160 7.543697 6.170763 36 H 2.929151 4.245965 5.260105 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281457 9.077279 8.707454 7.441522 6.456920 42 H 11.924998 12.925362 12.764090 11.565592 10.443193 43 H 11.041037 12.202616 12.315042 11.278533 10.015378 44 H 7.088308 8.241857 8.554309 7.783706 6.553550 45 H 5.413195 6.510411 6.809728 6.096549 4.911495 46 H 6.457072 7.444771 7.323651 6.168438 4.938061 47 H 6.777587 7.933564 8.086897 7.122858 5.810654 48 H 7.837585 8.941635 8.944125 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481398 7.248875 7.254949 33 H 3.143348 3.631257 4.037485 4.053791 3.611999 34 H 3.201369 3.615505 4.998450 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041555 4.089583 36 H 7.308627 8.323802 9.604949 10.027237 9.208447 37 H 8.336680 9.153061 10.518472 11.155160 10.503837 38 H 10.057370 10.647604 12.031182 12.851069 12.375871 39 H 8.167585 8.218640 9.506698 10.631981 10.600609 40 H 5.917584 6.159553 7.500010 8.501779 8.334668 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957172 4.024982 45 H 3.460289 4.489796 5.708507 6.125771 5.418168 46 H 3.319370 3.650642 4.732861 5.439515 5.223028 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673591 3.195736 3.931867 4.243828 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953901 4.925415 0.000000 35 H 2.823180 7.125533 4.807303 3.501508 0.000000 36 H 7.853489 8.734447 8.586591 5.257771 5.208229 37 H 9.127862 8.318784 9.264432 5.652924 6.806475 38 H 11.028373 9.047224 10.877928 7.035129 8.933804 39 H 9.452451 7.325373 9.465579 5.024974 8.083096 40 H 7.139338 6.424815 7.563091 2.775593 5.630849 41 H 3.363095 5.297694 4.176872 3.177365 4.518861 42 H 3.383894 8.033404 4.818171 6.932241 6.048320 43 H 2.131928 8.044213 4.130806 6.555809 4.557424 44 H 2.788379 5.156169 2.700323 3.637925 2.575055 45 H 4.093896 4.587231 3.794582 2.552579 3.023262 46 H 4.244817 7.389569 6.232603 2.674058 3.059627 47 H 4.434444 8.579523 6.846441 3.908772 2.518378 48 H 3.076382 7.890699 5.746283 3.772777 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317560 0.000000 38 H 4.709894 2.457949 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829110 10.120243 7.382041 5.480851 42 H 11.088651 12.237542 13.922632 11.609452 9.521006 43 H 9.711308 11.140029 13.116346 11.557243 9.248376 44 H 6.064004 7.097134 9.046836 8.298528 6.114122 45 H 4.854884 5.511952 7.326726 6.668252 4.602307 46 H 5.806270 6.889198 8.469986 6.394374 4.056871 47 H 5.354077 6.961440 8.863522 7.541193 5.151350 48 H 6.693222 8.111947 9.929904 8.103389 5.716825 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955853 4.499716 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394375 6.056847 4.763874 4.403371 47 H 4.895422 6.878316 5.991853 4.922463 4.823799 48 H 3.557346 5.139906 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935861203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000038 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2867. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3287 3007. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000113 -0.000000500 -0.000000519 2 9 0.000000134 0.000000090 0.000000025 3 9 0.000000564 0.000000852 0.000000375 4 8 0.000000038 0.000000185 0.000000111 5 7 0.000000012 0.000000048 0.000000487 6 7 -0.000000498 0.000000203 0.000000412 7 7 -0.000000234 0.000000477 0.000000684 8 7 0.000000050 -0.000000133 -0.000000027 9 7 -0.000000384 -0.000000408 -0.000000057 10 6 -0.000000404 0.000000037 0.000000789 11 6 -0.000000219 0.000000207 0.000000599 12 6 -0.000000133 0.000000067 0.000000273 13 6 0.000000233 0.000000161 -0.000000028 14 6 0.000000114 -0.000000087 -0.000000260 15 6 0.000000483 0.000000076 -0.000000392 16 6 0.000000029 -0.000000204 -0.000000278 17 6 -0.000000151 -0.000000637 -0.000000431 18 6 -0.000000117 -0.000000342 -0.000000496 19 6 -0.000000314 -0.000000535 -0.000000073 20 6 -0.000000216 -0.000000435 -0.000000242 21 6 -0.000000381 -0.000000493 -0.000000391 22 6 -0.000000388 -0.000000547 -0.000000203 23 6 -0.000000347 -0.000000375 -0.000000206 24 6 -0.000000139 -0.000000279 -0.000000207 25 6 -0.000000226 -0.000000280 -0.000000189 26 6 0.000000204 0.000000305 0.000000122 27 6 0.000000312 0.000000505 0.000000184 28 6 0.000000547 0.000000613 0.000000213 29 6 0.000000474 0.000000662 0.000000277 30 6 0.000000352 0.000000476 0.000000106 31 6 0.000000244 0.000000234 0.000000115 32 1 -0.000000368 0.000000276 0.000000853 33 1 -0.000000148 0.000000266 0.000000520 34 1 0.000000048 0.000000076 0.000000026 35 1 0.000000123 -0.000000074 -0.000000290 36 1 -0.000000291 -0.000000743 -0.000000554 37 1 -0.000000449 -0.000000674 -0.000000392 38 1 -0.000000514 -0.000000693 -0.000000279 39 1 -0.000000091 -0.000000155 -0.000000064 40 1 -0.000000014 -0.000000138 -0.000000157 41 1 0.000000355 0.000000496 0.000000201 42 1 0.000000585 0.000000784 0.000000275 43 1 0.000000368 0.000000438 0.000000107 44 1 -0.000000140 -0.000000037 0.000000132 45 1 -0.000000223 -0.000000127 0.000000076 46 1 0.000000375 0.000000152 -0.000000349 47 1 0.000000379 -0.000000028 -0.000000553 48 1 0.000000479 0.000000239 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 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 0.000000463 RMS 0.000000081 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= 2.09D-11 DEPred=-4.56D-11 R=-4.58D-01 Trust test=-4.58D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.92979946D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39326 0.60674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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-0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 0.00000 0.00000 -0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 -0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 0.00000 0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 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=-3.486373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973882 7.928292 6.666810 2 9 0 -2.010748 10.807659 2.820748 3 9 0 2.349036 9.406369 -0.071939 4 8 0 1.087323 8.425788 4.448308 5 7 0 1.127515 11.186800 5.096712 6 7 0 2.119154 10.907716 5.972490 7 7 0 2.735294 12.582050 4.589396 8 7 0 -0.487340 7.382548 6.488943 9 7 0 3.761441 4.252647 11.999744 10 6 0 3.055856 11.767561 5.628244 11 6 0 1.517443 12.184125 4.282633 12 6 0 -0.104811 10.428559 5.106722 13 6 0 -0.056358 9.192576 4.169302 14 6 0 -1.346822 8.332250 4.367487 15 6 0 -1.354397 7.107831 3.441638 16 6 0 -1.471162 7.876930 5.798366 17 6 0 -2.190549 7.235673 8.031541 18 6 0 -0.870971 7.018658 7.765219 19 6 0 2.981952 4.723739 11.286241 20 6 0 0.123616 6.437368 8.684359 21 6 0 -0.112457 6.380367 10.061762 22 6 0 0.818398 5.817824 10.916931 23 6 0 2.013402 5.306375 10.402797 24 6 0 2.264285 5.366619 9.029852 25 6 0 1.324657 5.928340 8.182147 26 6 0 0.058729 9.653788 2.719806 27 6 0 1.168873 9.310357 1.952782 28 6 0 1.266872 9.753458 0.645392 29 6 0 0.295532 10.538303 0.050607 30 6 0 -0.817126 10.888786 0.804686 31 6 0 -0.912045 10.444195 2.109784 32 1 0 4.002377 11.814625 6.147853 33 1 0 0.888588 12.583498 3.500057 34 1 0 0.945329 8.005943 5.317364 35 1 0 -2.208094 8.961251 4.132518 36 1 0 -2.740491 7.011589 8.932625 37 1 0 -1.024812 6.794663 10.475527 38 1 0 0.629644 5.779467 11.983399 39 1 0 3.192126 4.971334 8.633045 40 1 0 1.514389 5.970757 7.116911 41 1 0 1.950873 8.701034 2.384551 42 1 0 0.412450 10.864214 -0.975672 43 1 0 -1.611967 11.500772 0.395470 44 1 0 -0.927153 11.085598 4.823350 45 1 0 -0.254338 10.104970 6.136239 46 1 0 -0.464682 6.500670 3.615435 47 1 0 -2.238519 6.494265 3.627276 48 1 0 -1.365786 7.414810 2.394510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900059 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233238 4.794382 0.000000 5 N 5.468505 3.895183 5.601518 2.836412 0.000000 6 N 5.941218 5.196111 6.232336 3.089947 1.352118 7 N 7.652961 5.366702 5.653511 4.473280 2.188389 8 N 2.551934 5.244789 7.428732 2.780667 4.361009 9 N 9.344257 12.670450 13.201563 9.032729 10.132714 10 C 7.223320 5.871449 6.210226 4.053988 2.082861 11 C 6.630869 4.059544 5.231613 3.786496 1.345149 12 C 4.113002 3.000332 5.821062 2.421938 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993468 5.875509 2.437282 3.847410 15 C 3.701030 3.808546 5.598564 2.951675 5.053428 16 C 1.736377 4.212663 7.168931 2.944443 4.266225 17 C 1.719250 6.320108 9.538666 5.000038 5.935838 18 C 2.540900 6.332725 8.802878 4.100833 5.337442 19 C 8.190254 11.558793 12.301864 8.003256 9.138948 20 C 3.985956 7.618194 9.510006 4.777726 6.036235 21 C 4.702077 8.696937 10.858524 6.093774 7.020759 22 C 6.074454 9.922232 11.660865 6.979748 7.924419 23 C 6.760551 10.195360 11.253564 6.785595 7.969865 24 C 6.291624 9.296978 9.958382 5.633320 7.115922 25 C 4.977298 7.979805 9.015320 4.498348 6.100015 26 C 5.268103 2.371569 3.619470 2.356631 3.023593 27 C 6.426087 3.620120 2.345527 2.648918 3.661563 28 C 7.587668 4.072628 1.343918 4.032011 4.678475 29 C 7.827859 3.614576 2.348014 4.942614 5.155184 30 C 6.912353 2.344316 3.604249 4.792626 4.721432 31 C 5.598878 1.358205 4.058528 3.679693 3.692290 32 H 8.002568 6.945594 6.871611 4.782281 3.124723 33 H 6.827734 3.467162 4.998621 4.269102 2.134750 34 H 4.145752 4.777143 5.742489 0.975546 3.193702 35 H 2.841843 2.273523 6.216352 3.353538 4.124200 36 H 2.455348 7.231716 10.616988 6.063103 6.863533 37 H 4.426094 8.698956 11.377737 6.591589 7.270147 38 H 6.772663 10.780007 12.705979 7.999380 8.770039 39 H 7.115430 9.742452 9.805972 5.820263 7.443137 40 H 4.917226 7.367444 8.011219 3.651164 5.606958 41 H 6.571764 4.508056 2.586576 2.254012 3.769983 42 H 8.859707 4.504208 2.586969 5.985059 6.122844 43 H 7.344871 2.553704 4.504946 5.759097 5.450231 44 H 4.189991 2.293870 6.125119 3.357583 2.075242 45 H 3.523543 3.817228 6.768093 2.732914 2.039728 46 H 4.200605 4.644566 5.473283 2.609306 5.166148 47 H 3.440344 4.394057 6.573447 3.932696 5.958969 48 H 4.593712 3.479810 4.883603 3.355280 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414448 6.405347 0.000000 9 N 9.127697 11.195766 7.630029 0.000000 10 C 1.317288 1.358439 5.702928 9.877641 0.000000 11 C 2.201566 1.317425 5.651735 11.291487 2.085883 12 C 2.434166 3.601575 3.366756 10.030132 3.471991 13 C 3.305457 4.411161 2.973665 10.014705 4.294757 14 C 4.606739 5.896924 2.478148 10.049321 5.724896 15 C 5.736714 6.928924 3.180145 10.371357 6.778249 16 C 4.701739 6.426043 1.299698 8.886655 5.971586 17 C 6.024710 8.043384 2.302629 7.750566 7.337480 18 C 5.222978 7.351349 1.381473 6.858663 6.522171 19 C 8.198899 10.327711 6.489940 1.156987 9.035144 20 C 5.596465 7.832413 2.467079 5.385031 6.807997 21 C 6.496085 8.747419 3.729603 4.825977 7.662646 22 C 7.214324 9.458697 4.874463 3.504821 8.268966 23 C 7.142397 9.340889 5.087480 2.591568 8.101234 24 C 6.330268 8.485396 4.253426 3.507516 7.291748 25 C 5.505271 7.692179 2.874890 4.829069 6.604240 26 C 4.049400 4.385669 4.434312 11.357801 4.680793 27 C 4.428617 4.484349 5.199640 11.543105 4.807035 28 C 5.516943 5.070735 6.545652 12.860913 5.664440 29 C 6.207315 5.543460 7.212757 13.939293 6.343540 30 C 5.943760 5.459932 6.686796 13.796047 6.248115 31 C 4.931888 4.901223 5.360140 12.569330 5.465812 32 H 2.097562 2.150169 6.318007 9.564842 1.080791 33 H 3.230396 2.144058 6.154389 12.243408 3.145152 34 H 3.198021 4.967360 1.952886 8.165287 4.324435 35 H 5.089135 6.144592 3.317534 10.940728 6.149938 36 H 6.896256 8.937443 3.344529 7.700266 8.193646 37 H 6.861419 9.070765 4.065382 5.629681 8.054671 38 H 8.040436 10.265484 5.831515 3.484194 9.062658 39 H 6.593213 8.630341 4.893833 3.489311 7.432099 40 H 5.103823 7.182488 2.528719 5.642978 6.180225 41 H 4.215575 4.531992 4.952709 10.747941 4.598491 42 H 7.154836 6.270291 8.285656 14.942890 7.170449 43 H 6.736181 6.136519 7.440092 14.699252 7.017241 44 H 3.260698 3.963284 4.084142 10.962334 4.120351 45 H 2.510912 4.179300 2.755045 9.206348 3.738937 46 H 5.626186 6.940579 3.005873 9.654552 6.647235 47 H 6.630829 7.919951 3.470564 10.541470 7.735757 48 H 6.094845 6.952464 4.187731 11.337912 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975919 2.527141 1.506715 2.481796 17 C 7.231231 4.806182 4.827124 3.916586 4.667194 18 C 6.671955 4.391131 4.280202 3.673763 4.351436 19 C 10.336957 8.958768 8.936031 8.923496 9.274998 20 C 7.371782 5.364817 5.292381 4.938435 5.488183 21 C 8.350959 6.398464 6.529376 6.144776 6.774781 22 C 9.221300 7.474605 7.595041 7.342052 7.890827 23 C 9.219861 7.666290 7.631705 7.541352 7.940091 24 C 8.340999 6.828382 6.606684 6.600963 6.881483 25 C 7.374160 5.635033 5.354005 5.240917 5.571441 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715946 3.580501 2.535355 3.621631 3.665338 28 C 4.381831 4.716008 3.805715 4.764999 4.657186 29 C 4.702323 5.073127 4.347236 5.118540 5.097990 30 C 4.384544 4.384827 3.844026 4.417013 4.640883 31 C 3.694732 3.103790 2.557414 3.121949 3.619508 32 H 3.128973 4.458040 5.221412 6.626505 7.627092 33 H 1.080455 2.865655 3.583178 4.880840 5.917543 34 H 4.342256 2.648817 1.931197 2.502539 3.100595 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155217 5.767151 5.886469 4.952468 5.664049 37 H 8.594260 6.547952 6.815890 6.306823 7.048566 38 H 10.055328 8.333196 8.554532 8.271954 8.869196 39 H 8.588074 7.286017 6.949571 7.077626 7.224001 40 H 6.829282 5.151181 4.640664 4.617630 4.799010 41 H 3.990301 3.823662 2.730554 3.865595 3.818446 42 H 5.532897 6.119875 5.430001 6.168892 6.061748 43 H 5.036886 5.061330 4.689296 5.087903 5.351954 44 H 2.734079 1.090068 2.183940 2.822208 4.232528 45 H 3.301205 1.089484 2.177270 2.732131 4.177780 46 H 6.056042 4.216842 2.778462 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933107 3.762760 2.453494 2.418334 25 C 4.158848 3.753462 2.486645 3.719286 1.397793 26 C 3.869796 6.254683 5.767534 10.307009 6.776832 27 C 4.879858 7.248541 6.572463 10.556409 7.393291 28 C 6.129545 8.535115 7.920949 11.894000 8.770887 29 C 6.575778 8.987952 8.559432 12.933116 9.559754 30 C 5.868209 8.213340 7.964283 12.739850 9.098865 31 C 4.528698 6.855391 6.612105 11.493224 7.768674 32 H 6.751830 7.928898 7.026144 8.816177 7.098841 33 H 5.744774 7.656021 7.228769 11.259780 8.076947 34 H 2.467273 4.218270 3.204009 7.109724 3.804247 35 H 2.119875 4.263836 4.331059 9.801470 5.703166 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821448 2.743447 2.723896 4.582591 2.157505 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870455 4.631783 2.672999 3.401125 40 H 3.779625 4.020340 2.684836 4.592614 2.146828 41 H 4.903427 7.154520 6.304346 9.804187 6.939065 42 H 7.639336 10.053447 9.635281 13.952142 10.629985 43 H 6.507176 8.765580 8.657460 13.625019 9.866913 44 H 3.397374 5.168228 5.019736 9.875389 6.133314 45 H 2.561051 3.946384 3.543887 8.121191 4.481859 46 H 2.769888 4.798004 4.201677 8.595233 5.103341 47 H 2.685933 4.466491 4.389504 9.436515 5.581846 48 H 3.436698 5.699863 5.407984 10.257073 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082102 9.041521 7.941094 6.731918 27 C 8.716778 9.626868 9.388709 8.175446 7.089944 28 C 10.096946 11.008853 10.748991 9.515164 8.452074 29 C 10.847955 11.858892 11.725698 10.547471 9.403873 30 C 10.320652 11.430096 11.458574 10.375103 9.144408 31 C 8.965936 10.097702 10.184768 9.151951 7.891096 32 H 7.860134 8.297196 8.026076 7.273491 6.779152 33 H 9.084982 10.039387 10.093045 9.195353 8.148820 34 H 5.125497 6.013246 5.855773 4.742177 3.559116 35 H 6.797690 8.066538 8.396162 7.543701 6.170767 36 H 2.929156 4.245967 5.260100 5.269076 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281449 9.077274 8.707462 7.441544 6.456942 42 H 11.924989 12.925357 12.764097 11.565611 10.443210 43 H 11.041027 12.202611 12.315050 11.278551 10.015393 44 H 7.088293 8.241852 8.554327 7.783744 6.553586 45 H 5.413181 6.510407 6.809748 6.096592 4.911538 46 H 6.457064 7.444758 7.323628 6.168407 4.938032 47 H 6.777590 7.933561 8.086878 7.122827 5.810624 48 H 7.837580 8.941626 8.944108 7.835832 6.553230 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654475 5.647896 6.481394 7.248869 7.254944 33 H 3.143352 3.631263 4.037490 4.053793 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089578 36 H 7.308623 8.323801 9.604948 10.027233 9.208440 37 H 8.336658 9.153041 10.518452 11.155138 10.503815 38 H 10.057359 10.647593 12.031170 12.851058 12.375859 39 H 8.167616 8.218673 9.506729 10.632011 10.600638 40 H 5.917618 6.159589 7.500043 8.501809 8.334695 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973030 4.903434 4.957173 4.024984 45 H 3.460288 4.489795 5.708506 6.125770 5.418169 46 H 3.319377 3.650652 4.732871 5.439523 5.223034 47 H 4.010416 4.727010 5.639303 5.963910 5.412873 48 H 2.673589 3.195734 3.931867 4.243828 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953919 4.925427 0.000000 35 H 2.823176 7.125536 4.807299 3.501507 0.000000 36 H 7.853481 8.734436 8.586570 5.257768 5.208229 37 H 9.127840 8.318739 9.264389 5.652902 6.806468 38 H 11.028362 9.047213 10.877912 7.035117 8.933802 39 H 9.452480 7.325525 9.465669 5.025006 8.083103 40 H 7.139367 6.424948 7.563174 2.775640 5.630855 41 H 3.363095 5.297694 4.176880 3.177367 4.518861 42 H 3.383894 8.033397 4.818173 6.932242 6.048316 43 H 2.131928 8.044207 4.130803 6.555809 4.557419 44 H 2.788380 5.156167 2.700320 3.637927 2.575055 45 H 4.093897 4.587230 3.794580 2.552582 3.023269 46 H 4.244822 7.389579 6.232612 2.674050 3.059627 47 H 4.434441 8.579530 6.846440 3.908767 2.518376 48 H 3.076382 7.890699 5.746283 3.772767 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472309 0.000000 41 H 8.230455 8.829091 10.120231 7.382076 5.480890 42 H 11.088647 12.237521 13.922620 11.609482 9.521034 43 H 9.711300 11.140007 13.116335 11.557271 9.248402 44 H 6.063983 7.097096 9.046819 8.298582 6.114176 45 H 4.854867 5.511913 7.326709 6.668311 4.602372 46 H 5.806277 6.889197 8.469977 6.394336 4.056830 47 H 5.354095 6.961456 8.863526 7.541150 5.151304 48 H 6.693231 8.111947 9.929898 8.103360 5.716797 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955854 4.499718 0.000000 45 H 4.572653 7.183338 6.062001 1.771437 0.000000 46 H 3.491644 6.394383 6.056852 4.763875 4.403371 47 H 4.895426 6.878315 5.991849 4.922460 4.823802 48 H 3.557344 5.139906 4.555420 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724193 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4929700150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000000 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2566. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 -0.000000497 -0.000000471 2 9 0.000000112 0.000000135 -0.000000051 3 9 0.000000673 0.000000809 0.000000296 4 8 0.000000271 0.000000150 0.000000082 5 7 -0.000000413 -0.000000012 0.000000400 6 7 -0.000000286 0.000000337 0.000000525 7 7 0.000000095 0.000000136 0.000000811 8 7 -0.000000178 -0.000000119 -0.000000436 9 7 -0.000000486 -0.000000415 -0.000000130 10 6 -0.000000200 0.000000369 0.000000680 11 6 -0.000000487 0.000000155 0.000000829 12 6 0.000000018 -0.000000021 0.000000018 13 6 -0.000000223 0.000000110 0.000000093 14 6 0.000000252 0.000000172 -0.000000211 15 6 0.000000229 0.000000079 -0.000000329 16 6 0.000000259 -0.000000349 -0.000000209 17 6 -0.000000278 -0.000000559 -0.000000535 18 6 -0.000000108 -0.000000360 -0.000000263 19 6 -0.000000252 -0.000000467 -0.000000067 20 6 -0.000000240 -0.000000389 -0.000000267 21 6 -0.000000371 -0.000000671 -0.000000221 22 6 -0.000000500 -0.000000560 -0.000000312 23 6 -0.000000297 -0.000000462 -0.000000138 24 6 -0.000000178 -0.000000242 -0.000000138 25 6 0.000000012 -0.000000216 -0.000000244 26 6 0.000000273 0.000000248 0.000000073 27 6 0.000000406 0.000000429 0.000000204 28 6 0.000000335 0.000000731 0.000000355 29 6 0.000000545 0.000000618 0.000000169 30 6 0.000000373 0.000000438 0.000000200 31 6 0.000000201 0.000000333 0.000000013 32 1 -0.000000399 0.000000254 0.000000820 33 1 -0.000000156 0.000000382 0.000000485 34 1 0.000000090 0.000000077 -0.000000019 35 1 0.000000121 -0.000000069 -0.000000247 36 1 -0.000000292 -0.000000674 -0.000000578 37 1 -0.000000431 -0.000000750 -0.000000355 38 1 -0.000000560 -0.000000750 -0.000000271 39 1 -0.000000018 -0.000000089 -0.000000078 40 1 0.000000062 -0.000000080 -0.000000143 41 1 0.000000357 0.000000512 0.000000229 42 1 0.000000574 0.000000773 0.000000307 43 1 0.000000338 0.000000433 0.000000133 44 1 -0.000000204 -0.000000047 0.000000159 45 1 -0.000000240 -0.000000164 0.000000103 46 1 0.000000478 0.000000134 -0.000000324 47 1 0.000000460 -0.000000024 -0.000000571 48 1 0.000000491 0.000000174 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000829 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 0.000000306 RMS 0.000000065 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= 7.28D-12 DEPred=-3.49D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.76000036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.73681 0.26319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 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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 0.000036 0.000004 NO Predicted change in Energy=-2.392866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928240 6.666789 2 9 0 -2.010743 10.807682 2.820760 3 9 0 2.349016 9.406361 -0.071949 4 8 0 1.087311 8.425773 4.448297 5 7 0 1.127528 11.186773 5.096727 6 7 0 2.119156 10.907675 5.972514 7 7 0 2.735340 12.581989 4.589416 8 7 0 -0.487347 7.382551 6.488938 9 7 0 3.761471 4.252735 11.999759 10 6 0 3.055878 11.767499 5.628270 11 6 0 1.517482 12.184088 4.282648 12 6 0 -0.104807 10.428549 5.106726 13 6 0 -0.056366 9.192570 4.169299 14 6 0 -1.346834 8.332253 4.367482 15 6 0 -1.354423 7.107842 3.441623 16 6 0 -1.471173 7.876919 5.798357 17 6 0 -2.190566 7.235626 8.031520 18 6 0 -0.870980 7.018643 7.765208 19 6 0 2.981975 4.723808 11.286250 20 6 0 0.123614 6.437372 8.684352 21 6 0 -0.112470 6.380356 10.061754 22 6 0 0.818393 5.817834 10.916927 23 6 0 2.013416 5.306421 10.402801 24 6 0 2.264310 5.366679 9.029858 25 6 0 1.324673 5.928379 8.182149 26 6 0 0.058721 9.653789 2.719804 27 6 0 1.168859 9.310350 1.952775 28 6 0 1.266859 9.753459 0.645388 29 6 0 0.295526 10.538319 0.050610 30 6 0 -0.817125 10.888810 0.804696 31 6 0 -0.912047 10.444212 2.109790 32 1 0 4.002397 11.814546 6.147885 33 1 0 0.888641 12.583471 3.500066 34 1 0 0.945320 8.005933 5.317356 35 1 0 -2.208103 8.961262 4.132523 36 1 0 -2.740509 7.011524 8.932598 37 1 0 -1.024840 6.794624 10.475513 38 1 0 0.629631 5.779466 11.983393 39 1 0 3.192166 4.971423 8.633057 40 1 0 1.514415 5.970809 7.116915 41 1 0 1.950853 8.701016 2.384538 42 1 0 0.412445 10.864235 -0.975667 43 1 0 -1.611961 11.500807 0.395486 44 1 0 -0.927140 11.085600 4.823354 45 1 0 -0.254343 10.104955 6.136240 46 1 0 -0.464710 6.500675 3.615408 47 1 0 -2.238547 6.494278 3.627261 48 1 0 -1.365818 7.414829 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468535 3.895188 5.601528 2.836406 0.000000 6 N 5.941237 5.196116 6.232360 3.089948 1.352118 7 N 7.652993 5.366713 5.653511 4.473258 2.188389 8 N 2.551934 5.244787 7.428728 2.780661 4.360984 9 N 9.344258 12.670431 13.201554 9.032716 10.132640 10 C 7.223343 5.871457 6.210244 4.053976 2.082861 11 C 6.630906 4.059555 5.231609 3.786478 1.345149 12 C 4.113035 3.000329 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875506 2.437282 3.847409 15 C 3.701009 3.808549 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266224 17 C 1.719250 6.320122 9.538664 5.000041 5.935850 18 C 2.540900 6.332728 8.802875 4.100831 5.337428 19 C 8.190255 11.558775 12.301855 8.003243 9.138878 20 C 3.985957 7.618189 9.510002 4.777721 6.036200 21 C 4.702077 8.696934 10.858525 6.093776 7.020736 22 C 6.074454 9.922224 11.660864 6.979745 7.924381 23 C 6.760552 10.195346 11.253557 6.785584 7.969803 24 C 6.291626 9.296962 9.958369 5.633301 7.115848 25 C 4.977300 7.979793 9.015308 4.498329 6.099951 26 C 5.268113 2.371569 3.619470 2.356631 3.023599 27 C 6.426090 3.620120 2.345527 2.648916 3.661572 28 C 7.587671 4.072628 1.343918 4.032010 4.678485 29 C 7.827867 3.614576 2.348014 4.942613 5.155193 30 C 6.912366 2.344316 3.604249 4.792626 4.721440 31 C 5.598893 1.358205 4.058528 3.679693 3.692297 32 H 8.002587 6.945602 6.871634 4.782270 3.124724 33 H 6.827778 3.467176 4.998601 4.269082 2.134750 34 H 4.145758 4.777143 5.742488 0.975546 3.193685 35 H 2.841846 2.273530 6.216353 3.353538 4.124200 36 H 2.455347 7.231732 10.616986 6.063107 6.863551 37 H 4.426094 8.698959 11.377743 6.591598 7.270145 38 H 6.772663 10.779999 12.705980 7.999380 8.770008 39 H 7.115432 9.742432 9.805953 5.820237 7.443046 40 H 4.917230 7.367431 8.011201 3.651135 5.606882 41 H 6.571763 4.508056 2.586576 2.254011 3.769990 42 H 8.859715 4.504208 2.586969 5.985058 6.122854 43 H 7.344887 2.553704 4.504946 5.759096 5.450238 44 H 4.190038 2.293865 6.125116 3.357583 2.075243 45 H 3.523574 3.817221 6.768097 2.732918 2.039727 46 H 4.200585 4.644566 5.473269 2.609305 5.166144 47 H 3.440309 4.394063 6.573441 3.932697 5.958968 48 H 4.593692 3.479810 4.883600 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405314 0.000000 9 N 9.127601 11.195650 7.630030 0.000000 10 C 1.317289 1.358439 5.702890 9.877520 0.000000 11 C 2.201565 1.317425 5.651709 11.291397 2.085883 12 C 2.434166 3.601575 3.366742 10.030089 3.471992 13 C 3.305460 4.411154 2.973658 10.014687 4.294755 14 C 4.606736 5.896919 2.478150 10.049323 5.724891 15 C 5.736714 6.928915 3.180159 10.371388 6.778243 16 C 4.701731 6.426038 1.299697 8.886656 5.971577 17 C 6.024711 8.043395 2.302629 7.750568 7.337482 18 C 5.222953 7.351327 1.381473 6.858664 6.522143 19 C 8.198809 10.327605 6.489940 1.156987 9.035031 20 C 5.596415 7.832364 2.467080 5.385032 6.807941 21 C 6.496049 8.747385 3.729604 4.825977 7.662605 22 C 7.214270 9.458640 4.874463 3.504821 8.268902 23 C 7.142316 9.340798 5.087481 2.591568 8.101136 24 C 6.330170 8.485286 4.253426 3.507516 7.291630 25 C 5.505186 7.692088 2.874891 4.829069 6.604141 26 C 4.049412 4.385669 4.434307 11.357786 4.680800 27 C 4.428636 4.484346 5.199635 11.543093 4.807046 28 C 5.516964 5.070737 6.545648 12.860901 5.664456 29 C 6.207334 5.543468 7.212754 13.939279 6.343557 30 C 5.943774 5.459942 6.686794 13.796031 6.248129 31 C 4.931898 4.901231 5.360137 12.569313 5.465822 32 H 2.097562 2.150169 6.317966 9.564699 1.080791 33 H 3.230396 2.144058 6.154370 12.243329 3.145152 34 H 3.198004 4.967328 1.952881 8.165275 4.324407 35 H 5.089131 6.144594 3.317532 10.940724 6.149937 36 H 6.896262 8.937462 3.344529 7.700269 8.193655 37 H 6.861406 9.070759 4.065383 5.629680 8.054657 38 H 8.040390 10.265438 5.831515 3.484193 9.062604 39 H 6.593097 8.630204 4.893833 3.489312 7.431955 40 H 5.103725 7.182382 2.528720 5.642978 6.180112 41 H 4.215595 4.531982 4.952703 10.747930 4.598500 42 H 7.154856 6.270300 8.285654 14.942877 7.170468 43 H 6.736192 6.136532 7.440091 14.699234 7.017256 44 H 3.260697 3.963289 4.084135 10.962295 4.120353 45 H 2.510909 4.179302 2.755026 9.206308 3.738937 46 H 5.626185 6.940560 3.005892 9.654594 6.647223 47 H 6.630826 7.919944 3.470579 10.541510 7.735750 48 H 6.094852 6.952460 4.187744 11.337944 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546285 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231247 4.806201 4.827131 3.916586 4.667185 18 C 6.671941 4.391128 4.280201 3.673765 4.351443 19 C 10.336874 8.958729 8.936015 8.923498 9.275028 20 C 7.371745 5.364800 5.292374 4.938437 5.488199 21 C 8.350935 6.398455 6.529374 6.144777 6.774793 22 C 9.221257 7.474586 7.595034 7.342053 7.890844 23 C 9.219790 7.666256 7.631691 7.541354 7.940117 24 C 8.340913 6.828339 6.606665 6.600965 6.881515 25 C 7.374088 5.634995 5.353988 5.240920 5.571470 26 C 3.312533 2.514834 1.525451 2.537102 2.999974 27 C 3.715941 3.580503 2.535355 3.621629 3.665332 28 C 4.381829 4.716010 3.805715 4.764998 4.657181 29 C 4.702326 5.073127 4.347236 5.118541 5.097987 30 C 4.384551 4.384826 3.844026 4.417015 4.640883 31 C 3.694738 3.103788 2.557414 3.121952 3.619508 32 H 3.128973 4.458040 5.221410 6.626498 7.627085 33 H 1.080455 2.865656 3.583171 4.880841 5.917538 34 H 4.342231 2.648811 1.931196 2.502542 3.100606 35 H 4.928400 2.743329 2.164446 1.092082 2.154363 36 H 8.155241 5.767173 5.886477 4.952468 5.664038 37 H 8.594260 6.547957 6.815895 6.306823 7.048570 38 H 10.055294 8.333182 8.554528 8.271955 8.869210 39 H 8.587966 7.285964 6.949546 7.077629 7.224039 40 H 6.829196 5.151135 4.640641 4.617635 4.799046 41 H 3.990291 3.823665 2.730554 3.865591 3.818439 42 H 5.532901 6.119875 5.430001 6.168892 6.061745 43 H 5.036896 5.061327 4.689296 5.087906 5.351955 44 H 2.734084 1.090068 2.183941 2.822213 4.232530 45 H 3.301206 1.089483 2.177269 2.732126 4.177778 46 H 6.056028 4.216841 2.778460 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306994 6.776827 27 C 4.879856 7.248541 6.572461 10.556397 7.393286 28 C 6.129544 8.535116 7.920947 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868213 8.213348 7.964284 12.739835 9.098861 31 C 4.528702 6.855400 6.612107 11.493208 7.768669 32 H 6.751817 7.928895 7.026110 8.816044 7.098776 33 H 5.744780 7.656045 7.228763 11.259708 8.076919 34 H 2.467275 4.218274 3.204008 7.109712 3.804241 35 H 2.119875 4.263837 4.331058 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821448 2.743447 2.723896 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020342 2.684837 4.592614 2.146828 41 H 4.903423 7.154517 6.304342 9.804177 6.939059 42 H 7.639337 10.053451 9.635281 13.952130 10.629981 43 H 6.507181 8.765590 8.657462 13.625004 9.866910 44 H 3.397387 5.168256 5.019741 9.875354 6.133304 45 H 2.561051 3.946402 3.543882 8.121152 4.481840 46 H 2.769888 4.797997 4.201688 8.595273 5.103364 47 H 2.685929 4.466474 4.389510 9.436552 5.581864 48 H 3.436698 5.699855 5.407991 10.257104 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082097 9.041509 7.941078 6.731903 27 C 8.716777 9.626865 9.388699 8.175430 7.089930 28 C 10.096946 11.008850 10.748982 9.515150 8.452061 29 C 10.847954 11.858888 11.725688 10.547458 9.403862 30 C 10.320650 11.430090 11.458563 10.375089 9.144397 31 C 8.965934 10.097695 10.184756 9.151935 7.891083 32 H 7.860084 8.297120 8.025961 7.273356 6.779041 33 H 9.084966 10.039354 10.092984 9.195279 8.148759 34 H 5.125498 6.013243 5.855762 4.742159 3.559098 35 H 6.797686 8.066534 8.396159 7.543700 6.170767 36 H 2.929156 4.245968 5.260102 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281449 9.077272 8.707453 7.441528 6.456927 42 H 11.924989 12.925353 12.764088 11.565598 10.443200 43 H 11.041025 12.202604 12.315037 11.278537 10.015383 44 H 7.088289 8.241838 8.554298 7.783707 6.553556 45 H 5.413171 6.510387 6.809714 6.096548 4.911499 46 H 6.457083 7.444784 7.323664 6.168449 4.938070 47 H 6.777601 7.933580 8.086911 7.122868 5.810661 48 H 7.837592 8.941644 8.944135 7.835864 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647910 6.481413 7.248889 7.254960 33 H 3.143344 3.631246 4.037474 4.053785 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308629 8.323803 9.604949 10.027238 9.208450 37 H 8.336663 9.153046 10.518457 11.155143 10.503819 38 H 10.057355 10.647592 12.031169 12.851055 12.375855 39 H 8.167594 8.218651 9.506710 10.631992 10.600619 40 H 5.917599 6.159569 7.500026 8.501794 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319369 3.650639 4.732858 5.439514 5.223028 47 H 4.010415 4.727005 5.639299 5.963911 5.412876 48 H 2.673589 3.195732 3.931864 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953890 4.925404 0.000000 35 H 2.823181 7.125533 4.807309 3.501508 0.000000 36 H 7.853491 8.734439 8.586602 5.257772 5.208230 37 H 9.127843 8.318719 9.264395 5.652909 6.806464 38 H 11.028357 9.047149 10.877886 7.035117 8.933797 39 H 9.452459 7.325359 9.465574 5.024982 8.083102 40 H 7.139352 6.424822 7.563101 2.775610 5.630857 41 H 3.363095 5.297705 4.176859 3.177366 4.518860 42 H 3.383894 8.033420 4.818165 6.932242 6.048320 43 H 2.131928 8.044224 4.130809 6.555810 4.557425 44 H 2.788375 5.156169 2.700328 3.637925 2.575058 45 H 4.093894 4.587229 3.794584 2.552579 3.023259 46 H 4.244817 7.389567 6.232597 2.674063 3.059627 47 H 4.434444 8.579520 6.846441 3.908776 2.518378 48 H 3.076382 7.890701 5.746279 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829097 10.120232 7.382053 5.480867 42 H 11.088652 12.237526 13.922618 11.609464 9.521021 43 H 9.711312 11.140010 13.116329 11.557252 9.248390 44 H 6.064016 7.097107 9.046809 8.298535 6.114140 45 H 4.854890 5.511918 7.326695 6.668259 4.602325 46 H 5.806267 6.889208 8.470000 6.394385 4.056876 47 H 5.354074 6.961454 8.863540 7.541201 5.151352 48 H 6.693220 8.111950 9.929912 8.103399 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491630 6.394374 6.056848 4.763876 4.403372 47 H 4.895418 6.878316 5.991854 4.922465 4.823798 48 H 3.557342 5.139905 4.555420 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939662353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000032 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3163 2704. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000064 -0.000000356 -0.000000461 2 9 0.000000084 0.000000049 -0.000000035 3 9 0.000000565 0.000000880 0.000000395 4 8 0.000000110 0.000000242 0.000000043 5 7 -0.000000217 0.000000424 0.000000364 6 7 0.000000020 -0.000000327 0.000000554 7 7 -0.000000801 0.000000478 0.000000821 8 7 0.000000109 -0.000000368 -0.000000191 9 7 -0.000000295 -0.000000574 0.000000004 10 6 -0.000000432 0.000000246 0.000000773 11 6 0.000000202 0.000000324 0.000000219 12 6 -0.000000333 -0.000000045 0.000000244 13 6 0.000000314 0.000000100 0.000000063 14 6 0.000000093 -0.000000190 -0.000000228 15 6 0.000000426 0.000000070 -0.000000429 16 6 -0.000000322 -0.000000041 -0.000000441 17 6 -0.000000097 -0.000000417 -0.000000460 18 6 -0.000000242 -0.000000474 -0.000000167 19 6 -0.000000717 -0.000000238 -0.000000393 20 6 -0.000000167 -0.000000365 -0.000000371 21 6 -0.000000331 -0.000000540 -0.000000287 22 6 -0.000000249 -0.000000672 -0.000000280 23 6 -0.000000235 -0.000000480 -0.000000142 24 6 -0.000000200 -0.000000271 0.000000002 25 6 -0.000000046 -0.000000286 -0.000000108 26 6 0.000000236 0.000000340 0.000000112 27 6 0.000000373 0.000000543 0.000000198 28 6 0.000000582 0.000000629 0.000000212 29 6 0.000000418 0.000000639 0.000000255 30 6 0.000000339 0.000000429 0.000000100 31 6 0.000000249 0.000000298 0.000000088 32 1 -0.000000394 0.000000266 0.000000880 33 1 -0.000000094 0.000000196 0.000000664 34 1 0.000000060 0.000000070 0.000000033 35 1 0.000000118 -0.000000093 -0.000000248 36 1 -0.000000282 -0.000000690 -0.000000555 37 1 -0.000000475 -0.000000676 -0.000000364 38 1 -0.000000560 -0.000000717 -0.000000327 39 1 -0.000000128 -0.000000147 -0.000000081 40 1 0.000000017 -0.000000115 -0.000000177 41 1 0.000000384 0.000000544 0.000000242 42 1 0.000000580 0.000000762 0.000000282 43 1 0.000000340 0.000000389 0.000000101 44 1 -0.000000124 -0.000000055 0.000000158 45 1 -0.000000242 -0.000000115 0.000000165 46 1 0.000000401 0.000000147 -0.000000344 47 1 0.000000416 -0.000000012 -0.000000557 48 1 0.000000483 0.000000199 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 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 0.000000612 RMS 0.000000122 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= -4.77D-11 DEPred=-2.39D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.62621396D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35744 0.64256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65492 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -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 0.000029 0.000004 NO Predicted change in Energy=-5.898105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973886 7.928287 6.666808 2 9 0 -2.010746 10.807664 2.820749 3 9 0 2.349032 9.406365 -0.071941 4 8 0 1.087321 8.425785 4.448306 5 7 0 1.127517 11.186796 5.096714 6 7 0 2.119156 10.907708 5.972492 7 7 0 2.735302 12.582039 4.589398 8 7 0 -0.487342 7.382548 6.488942 9 7 0 3.761446 4.252661 11.999746 10 6 0 3.055861 11.767549 5.628245 11 6 0 1.517449 12.184120 4.282636 12 6 0 -0.104809 10.428557 5.106722 13 6 0 -0.056360 9.192575 4.169301 14 6 0 -1.346824 8.332251 4.367487 15 6 0 -1.354402 7.107833 3.441637 16 6 0 -1.471164 7.876929 5.798365 17 6 0 -2.190552 7.235669 8.031538 18 6 0 -0.870973 7.018656 7.765218 19 6 0 2.981955 4.723749 11.286242 20 6 0 0.123615 6.437370 8.684358 21 6 0 -0.112463 6.380357 10.061761 22 6 0 0.818393 5.817817 10.916929 23 6 0 2.013404 5.306382 10.402798 24 6 0 2.264293 5.366637 9.029854 25 6 0 1.324663 5.928355 8.182149 26 6 0 0.058727 9.653787 2.719805 27 6 0 1.168870 9.310354 1.952780 28 6 0 1.266870 9.753456 0.645391 29 6 0 0.295531 10.538304 0.050607 30 6 0 -0.817125 10.888789 0.804687 31 6 0 -0.912045 10.444198 2.109785 32 1 0 4.002383 11.814610 6.147853 33 1 0 0.888595 12.583496 3.500060 34 1 0 0.945328 8.005941 5.317362 35 1 0 -2.208096 8.961254 4.132520 36 1 0 -2.740494 7.011583 8.932622 37 1 0 -1.024824 6.794641 10.475524 38 1 0 0.629634 5.779452 11.983396 39 1 0 3.192140 4.971364 8.633049 40 1 0 1.514400 5.970781 7.116914 41 1 0 1.950868 8.701029 2.384549 42 1 0 0.412449 10.864215 -0.975672 43 1 0 -1.611965 11.500778 0.395472 44 1 0 -0.927151 11.085598 4.823351 45 1 0 -0.254338 10.104967 6.136239 46 1 0 -0.464688 6.500671 3.615431 47 1 0 -2.238525 6.494267 3.627275 48 1 0 -1.365793 7.414812 2.394509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233239 4.794381 0.000000 5 N 5.468508 3.895183 5.601520 2.836412 0.000000 6 N 5.941221 5.196112 6.232339 3.089947 1.352118 7 N 7.652965 5.366703 5.653512 4.473276 2.188389 8 N 2.551934 5.244789 7.428731 2.780666 4.361006 9 N 9.344257 12.670448 13.201561 9.032727 10.132702 10 C 7.223323 5.871450 6.210228 4.053986 2.082861 11 C 6.630874 4.059545 5.231615 3.786495 1.345149 12 C 4.113006 3.000332 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701027 3.808548 5.598563 2.951676 5.053429 16 C 1.736377 4.212665 7.168931 2.944443 4.266225 17 C 1.719250 6.320111 9.538665 5.000038 5.935839 18 C 2.540900 6.332726 8.802877 4.100833 5.337440 19 C 8.190255 11.558791 12.301862 8.003254 9.138937 20 C 3.985957 7.618194 9.510005 4.777726 6.036229 21 C 4.702077 8.696940 10.858526 6.093778 7.020761 22 C 6.074454 9.922234 11.660867 6.979750 7.924418 23 C 6.760552 10.195359 11.253562 6.785593 7.969855 24 C 6.291626 9.296973 9.958376 5.633314 7.115904 25 C 4.977299 7.979800 9.015314 4.498341 6.099998 26 C 5.268105 2.371569 3.619470 2.356631 3.023594 27 C 6.426087 3.620120 2.345527 2.648917 3.661566 28 C 7.587668 4.072628 1.343918 4.032010 4.678478 29 C 7.827861 3.614576 2.348014 4.942614 5.155186 30 C 6.912355 2.344316 3.604249 4.792626 4.721433 31 C 5.598880 1.358205 4.058528 3.679693 3.692291 32 H 8.002571 6.945594 6.871612 4.782278 3.124723 33 H 6.827739 3.467164 4.998623 4.269101 2.134750 34 H 4.145753 4.777144 5.742488 0.975546 3.193700 35 H 2.841843 2.273525 6.216352 3.353538 4.124199 36 H 2.455347 7.231718 10.616987 6.063103 6.863534 37 H 4.426094 8.698964 11.377743 6.591596 7.270158 38 H 6.772663 10.780010 12.705983 7.999384 8.770043 39 H 7.115431 9.742445 9.805963 5.820254 7.443112 40 H 4.917228 7.367436 8.011210 3.651151 5.606932 41 H 6.571764 4.508056 2.586576 2.254011 3.769985 42 H 8.859709 4.504208 2.586969 5.985059 6.122847 43 H 7.344874 2.553704 4.504946 5.759096 5.450232 44 H 4.189997 2.293870 6.125119 3.357583 2.075242 45 H 3.523547 3.817228 6.768093 2.732915 2.039728 46 H 4.200602 4.644567 5.473280 2.609305 5.166147 47 H 3.440338 4.394060 6.573446 3.932696 5.958969 48 H 4.593709 3.479811 4.883603 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414443 6.405343 0.000000 9 N 9.127682 11.195748 7.630030 0.000000 10 C 1.317289 1.358439 5.702923 9.877622 0.000000 11 C 2.201566 1.317425 5.651732 11.291473 2.085883 12 C 2.434166 3.601575 3.366754 10.030125 3.471992 13 C 3.305457 4.411160 2.973664 10.014702 4.294757 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736714 6.928923 3.180147 10.371362 6.778247 16 C 4.701738 6.426042 1.299698 8.886656 5.971585 17 C 6.024710 8.043385 2.302629 7.750567 7.337480 18 C 5.222974 7.351345 1.381473 6.858664 6.522167 19 C 8.198885 10.327695 6.489940 1.156987 9.035126 20 C 5.596457 7.832405 2.467079 5.385031 6.807989 21 C 6.496087 8.747421 3.729605 4.825977 7.662648 22 C 7.214322 9.458695 4.874464 3.504821 8.268964 23 C 7.142384 9.340875 5.087481 2.591568 8.101219 24 C 6.330245 8.485371 4.253425 3.507516 7.291721 25 C 5.505249 7.692157 2.874890 4.829069 6.604215 26 C 4.049402 4.385668 4.434311 11.357799 4.680793 27 C 4.428619 4.484349 5.199639 11.543103 4.807035 28 C 5.516945 5.070736 6.545652 12.860911 5.664441 29 C 6.207317 5.543461 7.212757 13.939290 6.343542 30 C 5.943762 5.459933 6.686796 13.796045 6.248116 31 C 4.931889 4.901223 5.360140 12.569327 5.465813 32 H 2.097562 2.150169 6.318002 9.564820 1.080791 33 H 3.230396 2.144058 6.154387 12.243396 3.145152 34 H 3.198019 4.967355 1.952885 8.165285 4.324431 35 H 5.089134 6.144591 3.317534 10.940728 6.149938 36 H 6.896257 8.937445 3.344529 7.700268 8.193647 37 H 6.861431 9.070778 4.065385 5.629680 8.054683 38 H 8.040439 10.265488 5.831516 3.484193 9.062662 39 H 6.593181 8.630306 4.893832 3.489311 7.432062 40 H 5.103791 7.182456 2.528717 5.642978 6.180190 41 H 4.215577 4.531991 4.952707 10.747939 4.598492 42 H 7.154839 6.270292 8.285656 14.942888 7.170451 43 H 6.736182 6.136520 7.440092 14.699249 7.017242 44 H 3.260698 3.963285 4.084141 10.962327 4.120352 45 H 2.510912 4.179300 2.755042 9.206341 3.738938 46 H 5.626185 6.940575 3.005875 9.654558 6.647232 47 H 6.630828 7.919950 3.470565 10.541476 7.735755 48 H 6.094847 6.952464 4.187733 11.337917 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975920 2.527141 1.506715 2.481796 17 C 7.231232 4.806184 4.827125 3.916586 4.667192 18 C 6.671953 4.391130 4.280202 3.673764 4.351437 19 C 10.336944 8.958762 8.936028 8.923497 9.275003 20 C 7.371776 5.364814 5.292380 4.938436 5.488186 21 C 8.350962 6.398467 6.529379 6.144778 6.774782 22 C 9.221299 7.474606 7.595042 7.342053 7.890829 23 C 9.219850 7.666284 7.631703 7.541352 7.940095 24 C 8.340979 6.828370 6.606678 6.600962 6.881489 25 C 7.374142 5.635021 5.353999 5.240917 5.571446 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715948 3.580501 2.535355 3.621631 3.665337 28 C 4.381833 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073128 4.347236 5.118540 5.097990 30 C 4.384546 4.384828 3.844026 4.417014 4.640884 31 C 3.694733 3.103790 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221411 6.626503 7.627090 33 H 1.080455 2.865655 3.583179 4.880841 5.917545 34 H 4.342254 2.648816 1.931197 2.502539 3.100597 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155218 5.767153 5.886469 4.952468 5.664047 37 H 8.594272 6.547962 6.815897 6.306825 7.048566 38 H 10.055332 8.333201 8.554536 8.271956 8.869197 39 H 8.588046 7.286001 6.949562 7.077625 7.224008 40 H 6.829255 5.151162 4.640653 4.617629 4.799018 41 H 3.990302 3.823663 2.730554 3.865594 3.818445 42 H 5.532899 6.119875 5.430001 6.168892 6.061748 43 H 5.036887 5.061330 4.689296 5.087903 5.351955 44 H 2.734080 1.090068 2.183941 2.822208 4.232528 45 H 3.301205 1.089484 2.177269 2.732130 4.177779 46 H 6.056040 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453493 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869796 6.254684 5.767534 10.307006 6.776832 27 C 4.879857 7.248540 6.572463 10.556407 7.393290 28 C 6.129545 8.535115 7.920949 11.893997 8.770886 29 C 6.575778 8.987952 8.559432 12.933113 9.559753 30 C 5.868210 8.213341 7.964283 12.739848 9.098865 31 C 4.528698 6.855393 6.612106 11.493222 7.768673 32 H 6.751828 7.928897 7.026139 8.816156 7.098832 33 H 5.744775 7.656024 7.228768 11.259769 8.076943 34 H 2.467274 4.218271 3.204009 7.109723 3.804246 35 H 2.119875 4.263836 4.331059 9.801470 5.703166 36 H 3.490500 1.079167 2.204085 6.596979 2.931634 37 H 4.821450 2.743445 2.723897 4.582591 2.157506 38 H 6.860567 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870457 4.631784 2.672999 3.401125 40 H 3.779625 4.020342 2.684836 4.592614 2.146828 41 H 4.903426 7.154519 6.304345 9.804184 6.939064 42 H 7.639336 10.053447 9.635281 13.952140 10.629984 43 H 6.507177 8.765582 8.657461 13.625017 9.866913 44 H 3.397375 5.168230 5.019736 9.875383 6.133312 45 H 2.561050 3.946385 3.543885 8.121184 4.481855 46 H 2.769888 4.798003 4.201679 8.595239 5.103345 47 H 2.685932 4.466488 4.389504 9.436520 5.581848 48 H 3.436698 5.699862 5.407985 10.257078 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040458 9.082104 9.041519 7.941089 6.731912 27 C 8.716780 9.626870 9.388707 8.175440 7.089938 28 C 10.096948 11.008855 10.748989 9.515159 8.452068 29 C 10.847958 11.858894 11.725696 10.547466 9.403868 30 C 10.320655 11.430097 11.458573 10.375098 9.144403 31 C 8.965939 10.097704 10.184767 9.151946 7.891091 32 H 7.860136 8.297193 8.026059 7.273461 6.779125 33 H 9.084985 10.039387 10.093035 9.195336 8.148804 34 H 5.125501 6.013248 5.855771 4.742171 3.559109 35 H 6.797691 8.066539 8.396162 7.543700 6.170766 36 H 2.929154 4.245966 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281451 9.077276 8.707460 7.441538 6.456936 42 H 11.924992 12.925359 12.764096 11.565606 10.443205 43 H 11.041030 12.202612 12.315048 11.278546 10.015389 44 H 7.088296 8.241853 8.554322 7.783733 6.553575 45 H 5.413184 6.510408 6.809742 6.096579 4.911525 46 H 6.457066 7.444761 7.323634 6.168415 4.938040 47 H 6.777589 7.933561 8.086883 7.122835 5.810631 48 H 7.837582 8.941629 8.944112 7.835838 6.553235 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654475 5.647896 6.481394 7.248870 7.254944 33 H 3.143353 3.631265 4.037493 4.053796 3.612000 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089580 36 H 7.308623 8.323801 9.604948 10.027233 9.208442 37 H 8.336665 9.153047 10.518458 11.155145 10.503822 38 H 10.057362 10.647596 12.031174 12.851061 12.375863 39 H 8.167607 8.218664 9.506721 10.632002 10.600630 40 H 5.917608 6.159579 7.500034 8.501800 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973031 4.903435 4.957174 4.024984 45 H 3.460288 4.489795 5.708506 6.125771 5.418169 46 H 3.319375 3.650649 4.732868 5.439521 5.223033 47 H 4.010416 4.727009 5.639303 5.963911 5.412874 48 H 2.673590 3.195734 3.931867 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953914 4.925426 0.000000 35 H 2.823177 7.125535 4.807300 3.501507 0.000000 36 H 7.853482 8.734437 8.586572 5.257768 5.208229 37 H 9.127846 8.318752 9.264400 5.652909 6.806471 38 H 11.028365 9.047217 10.877917 7.035121 8.933803 39 H 9.452472 7.325483 9.465645 5.024997 8.083101 40 H 7.139359 6.424910 7.563151 2.775627 5.630854 41 H 3.363095 5.297694 4.176882 3.177366 4.518861 42 H 3.383894 8.033398 4.818176 6.932242 6.048317 43 H 2.131928 8.044208 4.130805 6.555809 4.557420 44 H 2.788380 5.156168 2.700320 3.637927 2.575055 45 H 4.093897 4.587231 3.794581 2.552581 3.023267 46 H 4.244821 7.389575 6.232611 2.674051 3.059627 47 H 4.434443 8.579527 6.846442 3.908768 2.518377 48 H 3.076383 7.890699 5.746286 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317571 0.000000 38 H 4.709898 2.457951 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741750 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829096 10.120235 7.382066 5.480879 42 H 11.088648 12.237527 13.922623 11.609474 9.521026 43 H 9.711301 11.140014 13.116338 11.557263 9.248395 44 H 6.063985 7.097106 9.046824 8.298566 6.114160 45 H 4.854869 5.511923 7.326714 6.668294 4.602353 46 H 5.806276 6.889198 8.469979 6.394345 4.056841 47 H 5.354091 6.961451 8.863524 7.541161 5.151316 48 H 6.693230 8.111947 9.929899 8.103368 5.716804 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955855 4.499718 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491641 6.394381 6.056851 4.763874 4.403370 47 H 4.895425 6.878316 5.991851 4.922461 4.823801 48 H 3.557344 5.139907 4.555421 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4931225660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000033 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000189 -0.000000503 -0.000000480 2 9 0.000000119 0.000000117 -0.000000024 3 9 0.000000630 0.000000821 0.000000325 4 8 0.000000183 0.000000161 0.000000072 5 7 -0.000000256 0.000000077 0.000000595 6 7 -0.000000392 0.000000201 0.000000393 7 7 0.000000018 0.000000312 0.000000859 8 7 -0.000000073 -0.000000041 -0.000000251 9 7 -0.000000406 -0.000000414 -0.000000074 10 6 -0.000000342 0.000000270 0.000000660 11 6 -0.000000346 0.000000045 0.000000619 12 6 -0.000000003 0.000000065 0.000000178 13 6 -0.000000031 0.000000161 0.000000047 14 6 0.000000190 0.000000036 -0.000000234 15 6 0.000000339 0.000000080 -0.000000363 16 6 0.000000192 -0.000000313 -0.000000210 17 6 -0.000000222 -0.000000597 -0.000000497 18 6 -0.000000139 -0.000000379 -0.000000398 19 6 -0.000000401 -0.000000442 -0.000000172 20 6 -0.000000235 -0.000000410 -0.000000260 21 6 -0.000000375 -0.000000642 -0.000000263 22 6 -0.000000404 -0.000000614 -0.000000294 23 6 -0.000000290 -0.000000429 -0.000000150 24 6 -0.000000151 -0.000000220 -0.000000092 25 6 -0.000000035 -0.000000237 -0.000000209 26 6 0.000000271 0.000000269 0.000000108 27 6 0.000000370 0.000000459 0.000000190 28 6 0.000000408 0.000000682 0.000000303 29 6 0.000000518 0.000000635 0.000000216 30 6 0.000000373 0.000000459 0.000000152 31 6 0.000000215 0.000000297 0.000000063 32 1 -0.000000403 0.000000259 0.000000834 33 1 -0.000000174 0.000000351 0.000000466 34 1 0.000000059 0.000000077 0.000000010 35 1 0.000000118 -0.000000074 -0.000000258 36 1 -0.000000298 -0.000000713 -0.000000564 37 1 -0.000000466 -0.000000740 -0.000000372 38 1 -0.000000561 -0.000000742 -0.000000296 39 1 -0.000000057 -0.000000081 -0.000000075 40 1 0.000000037 -0.000000083 -0.000000151 41 1 0.000000354 0.000000503 0.000000215 42 1 0.000000577 0.000000779 0.000000295 43 1 0.000000351 0.000000440 0.000000121 44 1 -0.000000169 -0.000000046 0.000000146 45 1 -0.000000243 -0.000000147 0.000000080 46 1 0.000000429 0.000000144 -0.000000338 47 1 0.000000425 -0.000000027 -0.000000563 48 1 0.000000484 0.000000198 -0.000000357 ------------------------------------------------------------------- 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 0.000000344 RMS 0.000000069 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= 4.73D-11 DEPred=-5.90D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.13257962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65219 0.34781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 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0.00000 0.00000 3.13956 D97 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.469476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928264 6.666799 2 9 0 -2.010745 10.807671 2.820754 3 9 0 2.349026 9.406365 -0.071944 4 8 0 1.087317 8.425779 4.448302 5 7 0 1.127522 11.186785 5.096720 6 7 0 2.119155 10.907692 5.972502 7 7 0 2.735318 12.582017 4.589408 8 7 0 -0.487345 7.382549 6.488940 9 7 0 3.761458 4.252696 11.999752 10 6 0 3.055868 11.767527 5.628258 11 6 0 1.517465 12.184104 4.282641 12 6 0 -0.104809 10.428553 5.106724 13 6 0 -0.056363 9.192573 4.169300 14 6 0 -1.346829 8.332252 4.367484 15 6 0 -1.354411 7.107837 3.441630 16 6 0 -1.471168 7.876924 5.798361 17 6 0 -2.190558 7.235648 8.031529 18 6 0 -0.870976 7.018649 7.765213 19 6 0 2.981964 4.723777 11.286246 20 6 0 0.123614 6.437370 8.684355 21 6 0 -0.112464 6.380361 10.061758 22 6 0 0.818395 5.817829 10.916929 23 6 0 2.013410 5.306400 10.402799 24 6 0 2.264299 5.366652 9.029855 25 6 0 1.324666 5.928362 8.182148 26 6 0 0.058724 9.653789 2.719805 27 6 0 1.168865 9.310353 1.952778 28 6 0 1.266865 9.753459 0.645390 29 6 0 0.295529 10.538312 0.050609 30 6 0 -0.817125 10.888799 0.804691 31 6 0 -0.912046 10.444204 2.109787 32 1 0 4.002388 11.814582 6.147870 33 1 0 0.888617 12.583483 3.500062 34 1 0 0.945324 8.005937 5.317360 35 1 0 -2.208099 8.961257 4.132521 36 1 0 -2.740501 7.011554 8.932610 37 1 0 -1.024828 6.794641 10.475519 38 1 0 0.629637 5.779467 11.983396 39 1 0 3.192148 4.971384 8.633051 40 1 0 1.514403 5.970786 7.116913 41 1 0 1.950862 8.701024 2.384544 42 1 0 0.412447 10.864225 -0.975669 43 1 0 -1.611964 11.500791 0.395479 44 1 0 -0.927146 11.085599 4.823353 45 1 0 -0.254341 10.104962 6.136240 46 1 0 -0.464698 6.500673 3.615420 47 1 0 -2.238534 6.494272 3.627268 48 1 0 -1.365803 7.414820 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468521 3.895186 5.601523 2.836409 0.000000 6 N 5.941228 5.196114 6.232348 3.089946 1.352118 7 N 7.652978 5.366708 5.653511 4.473268 2.188389 8 N 2.551934 5.244788 7.428730 2.780664 4.360995 9 N 9.344257 12.670439 13.201557 9.032721 10.132672 10 C 7.223332 5.871454 6.210235 4.053981 2.082861 11 C 6.630889 4.059550 5.231610 3.786486 1.345149 12 C 4.113019 3.000331 5.821063 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701019 3.808548 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320116 9.538665 5.000040 5.935844 18 C 2.540900 6.332727 8.802876 4.100832 5.337434 19 C 8.190255 11.558783 12.301858 8.003248 9.138909 20 C 3.985957 7.618191 9.510003 4.777723 6.036216 21 C 4.702077 8.696935 10.858524 6.093775 7.020746 22 C 6.074454 9.922228 11.660864 6.979746 7.924398 23 C 6.760552 10.195352 11.253559 6.785588 7.969830 24 C 6.291626 9.296969 9.958374 5.633310 7.115881 25 C 4.977299 7.979798 9.015313 4.498337 6.099980 26 C 5.268109 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648917 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827864 3.614576 2.348014 4.942613 5.155189 30 C 6.912360 2.344316 3.604249 4.792626 4.721436 31 C 5.598886 1.358205 4.058528 3.679693 3.692293 32 H 8.002578 6.945598 6.871623 4.782275 3.124723 33 H 6.827758 3.467170 4.998610 4.269091 2.134750 34 H 4.145755 4.777143 5.742488 0.975546 3.193692 35 H 2.841845 2.273527 6.216352 3.353538 4.124200 36 H 2.455347 7.231724 10.616987 6.063105 6.863542 37 H 4.426094 8.698958 11.377740 6.591594 7.270146 38 H 6.772663 10.780003 12.705979 7.999380 8.770022 39 H 7.115431 9.742441 9.805961 5.820249 7.443086 40 H 4.917228 7.367436 8.011209 3.651148 5.606916 41 H 6.571764 4.508056 2.586576 2.254011 3.769986 42 H 8.859712 4.504208 2.586969 5.985059 6.122850 43 H 7.344880 2.553704 4.504946 5.759096 5.450234 44 H 4.190016 2.293868 6.125117 3.357583 2.075242 45 H 3.523560 3.817225 6.768095 2.732916 2.039728 46 H 4.200594 4.644566 5.473275 2.609305 5.166146 47 H 3.440325 4.394061 6.573444 3.932697 5.958969 48 H 4.593701 3.479810 4.883602 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414429 6.405329 0.000000 9 N 9.127643 11.195702 7.630029 0.000000 10 C 1.317288 1.358439 5.702907 9.877573 0.000000 11 C 2.201565 1.317425 5.651721 11.291436 2.085883 12 C 2.434166 3.601575 3.366748 10.030107 3.471991 13 C 3.305458 4.411157 2.973661 10.014695 4.294756 14 C 4.606737 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180153 10.371374 6.778246 16 C 4.701734 6.426040 1.299698 8.886655 5.971581 17 C 6.024711 8.043390 2.302629 7.750567 7.337481 18 C 5.222964 7.351337 1.381473 6.858663 6.522156 19 C 8.198848 10.327652 6.489939 1.156987 9.035081 20 C 5.596437 7.832386 2.467079 5.385031 6.807966 21 C 6.496066 8.747400 3.729603 4.825976 7.662623 22 C 7.214294 9.458665 4.874463 3.504820 8.268931 23 C 7.142352 9.340839 5.087481 2.591568 8.101180 24 C 6.330213 8.485335 4.253426 3.507516 7.291683 25 C 5.505223 7.692129 2.874891 4.829069 6.604185 26 C 4.049406 4.385669 4.434309 11.357792 4.680797 27 C 4.428626 4.484348 5.199637 11.543098 4.807040 28 C 5.516953 5.070737 6.545650 12.860906 5.664448 29 C 6.207324 5.543464 7.212755 13.939284 6.343549 30 C 5.943767 5.459938 6.686795 13.796038 6.248122 31 C 4.931893 4.901227 5.360138 12.569320 5.465817 32 H 2.097562 2.150169 6.317985 9.564762 1.080791 33 H 3.230396 2.144058 6.154378 12.243363 3.145152 34 H 3.198011 4.967343 1.952883 8.165280 4.324420 35 H 5.089133 6.144593 3.317533 10.940726 6.149937 36 H 6.896260 8.937453 3.344529 7.700268 8.193651 37 H 6.861413 9.070762 4.065383 5.629680 8.054663 38 H 8.040411 10.265458 5.831515 3.484193 9.062628 39 H 6.593148 8.630266 4.893833 3.489311 7.432020 40 H 5.103768 7.182429 2.528719 5.642978 6.180163 41 H 4.215584 4.531987 4.952705 10.747934 4.598495 42 H 7.154846 6.270296 8.285655 14.942882 7.170459 43 H 6.736186 6.136526 7.440091 14.699241 7.017249 44 H 3.260698 3.963287 4.084138 10.962311 4.120352 45 H 2.510911 4.179301 2.755035 9.206325 3.738937 46 H 5.626184 6.940569 3.005883 9.654574 6.647228 47 H 6.630827 7.919947 3.470572 10.541492 7.735753 48 H 6.094848 6.952462 4.187738 11.337929 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546285 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975922 2.527142 1.506716 2.481796 17 C 7.231239 4.806192 4.827128 3.916586 4.667189 18 C 6.671947 4.391129 4.280201 3.673764 4.351440 19 C 10.336911 8.958746 8.936021 8.923497 9.275014 20 C 7.371761 5.364808 5.292377 4.938436 5.488192 21 C 8.350946 6.398459 6.529375 6.144777 6.774787 22 C 9.221276 7.474594 7.595037 7.342053 7.890836 23 C 9.219822 7.666271 7.631697 7.541353 7.940105 24 C 8.340951 6.828358 6.606674 6.600964 6.881500 25 C 7.374120 5.635012 5.353995 5.240919 5.571457 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715943 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073127 4.347236 5.118541 5.097989 30 C 4.384548 4.384827 3.844026 4.417014 4.640883 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865655 3.583174 4.880841 5.917541 34 H 4.342242 2.648814 1.931197 2.502540 3.100601 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155229 5.767162 5.886473 4.952468 5.664043 37 H 8.594260 6.547955 6.815893 6.306823 7.048568 38 H 10.055309 8.333188 8.554530 8.271954 8.869204 39 H 8.588014 7.285987 6.949557 7.077627 7.224022 40 H 6.829234 5.151155 4.640651 4.617632 4.799030 41 H 3.990295 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061747 43 H 5.036891 5.061328 4.689296 5.087904 5.351955 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732129 4.177779 46 H 6.056034 4.216841 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453493 2.418334 25 C 4.158849 3.753463 2.486646 3.719285 1.397793 26 C 3.869797 6.254686 5.767533 10.307000 6.776829 27 C 4.879857 7.248541 6.572462 10.556402 7.393288 28 C 6.129544 8.535116 7.920948 11.893993 8.770885 29 C 6.575779 8.987954 8.559432 12.933108 9.559752 30 C 5.868211 8.213344 7.964284 12.739841 9.098863 31 C 4.528700 6.855396 6.612106 11.493215 7.768671 32 H 6.751823 7.928896 7.026125 8.816103 7.098806 33 H 5.744777 7.656034 7.228766 11.259740 8.076932 34 H 2.467274 4.218273 3.204008 7.109717 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779627 4.020341 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939062 42 H 7.639336 10.053449 9.635281 13.952135 10.629983 43 H 6.507179 8.765586 8.657461 13.625010 9.866911 44 H 3.397381 5.168243 5.019739 9.875369 6.133308 45 H 2.561051 3.946393 3.543884 8.121168 4.481849 46 H 2.769888 4.798000 4.201683 8.595255 5.103354 47 H 2.685931 4.466482 4.389507 9.436535 5.581856 48 H 3.436698 5.699859 5.407988 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040454 9.082099 9.041514 7.941085 6.731910 27 C 8.716777 9.626866 9.388703 8.175437 7.089936 28 C 10.096946 11.008851 10.748985 9.515156 8.452066 29 C 10.847955 11.858889 11.725692 10.547464 9.403866 30 C 10.320651 11.430092 11.458568 10.375095 9.144401 31 C 8.965935 10.097698 10.184761 9.151942 7.891089 32 H 7.860107 8.297154 8.026013 7.273416 6.779091 33 H 9.084973 10.039368 10.093011 9.195312 8.148786 34 H 5.125498 6.013244 5.855767 4.742167 3.559106 35 H 6.797688 8.066536 8.396160 7.543700 6.170767 36 H 2.929156 4.245967 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281449 9.077273 8.707456 7.441535 6.456934 42 H 11.924989 12.925355 12.764092 11.565603 10.443204 43 H 11.041026 12.202607 12.315043 11.278543 10.015388 44 H 7.088290 8.241844 8.554311 7.783723 6.553569 45 H 5.413175 6.510396 6.809729 6.096567 4.911516 46 H 6.457074 7.444772 7.323648 6.168430 4.938053 47 H 6.777596 7.933571 8.086896 7.122849 5.810644 48 H 7.837587 8.941636 8.944122 7.835850 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481404 7.248880 7.254952 33 H 3.143347 3.631254 4.037481 4.053788 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089581 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336661 9.153044 10.518455 11.155141 10.503817 38 H 10.057357 10.647592 12.031169 12.851056 12.375856 39 H 8.167603 8.218661 9.506718 10.632000 10.600627 40 H 5.917607 6.159578 7.500033 8.501800 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319373 3.650645 4.732864 5.439518 5.223031 47 H 4.010416 4.727008 5.639301 5.963911 5.412875 48 H 2.673590 3.195733 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953903 4.925415 0.000000 35 H 2.823179 7.125534 4.807304 3.501508 0.000000 36 H 7.853486 8.734438 8.586587 5.257770 5.208229 37 H 9.127842 8.318728 9.264392 5.652906 6.806466 38 H 11.028359 9.047177 10.877898 7.035117 8.933799 39 H 9.452468 7.325433 9.465616 5.024992 8.083102 40 H 7.139358 6.424878 7.563133 2.775624 5.630856 41 H 3.363095 5.297700 4.176869 3.177366 4.518861 42 H 3.383894 8.033409 4.818169 6.932242 6.048318 43 H 2.131928 8.044216 4.130806 6.555809 4.557422 44 H 2.788378 5.156168 2.700324 3.637926 2.575057 45 H 4.093896 4.587230 3.794583 2.552580 3.023263 46 H 4.244819 7.389572 6.232603 2.674057 3.059627 47 H 4.434443 8.579524 6.846440 3.908772 2.518377 48 H 3.076382 7.890700 5.746281 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829094 10.120231 7.382063 5.480877 42 H 11.088650 12.237524 13.922618 11.609472 9.521026 43 H 9.711306 11.140009 13.116331 11.557260 9.248395 44 H 6.064000 7.097102 9.046813 8.298555 6.114156 45 H 4.854879 5.511916 7.326701 6.668281 4.602346 46 H 5.806272 6.889203 8.469989 6.394362 4.056855 47 H 5.354084 6.961455 8.863533 7.541178 5.151330 48 H 6.693226 8.111949 9.929906 8.103382 5.716816 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491637 6.394378 6.056850 4.763875 4.403371 47 H 4.895422 6.878316 5.991852 4.922463 4.823800 48 H 3.557343 5.139906 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935681165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000019 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000111 -0.000000402 -0.000000462 2 9 0.000000101 0.000000093 -0.000000032 3 9 0.000000615 0.000000849 0.000000352 4 8 0.000000157 0.000000195 0.000000073 5 7 -0.000000154 -0.000000032 0.000000330 6 7 -0.000000336 0.000000216 0.000000550 7 7 -0.000000192 0.000000271 0.000000760 8 7 -0.000000063 -0.000000292 -0.000000268 9 7 -0.000000484 -0.000000451 -0.000000151 10 6 -0.000000288 0.000000236 0.000000692 11 6 -0.000000327 0.000000370 0.000000727 12 6 -0.000000082 -0.000000007 0.000000119 13 6 0.000000062 0.000000098 0.000000056 14 6 0.000000149 -0.000000043 -0.000000248 15 6 0.000000360 0.000000080 -0.000000376 16 6 0.000000029 -0.000000208 -0.000000285 17 6 -0.000000169 -0.000000489 -0.000000467 18 6 -0.000000119 -0.000000383 -0.000000320 19 6 -0.000000131 -0.000000565 0.000000100 20 6 -0.000000204 -0.000000383 -0.000000285 21 6 -0.000000387 -0.000000577 -0.000000345 22 6 -0.000000589 -0.000000541 -0.000000222 23 6 -0.000000351 -0.000000420 -0.000000217 24 6 -0.000000138 -0.000000228 -0.000000300 25 6 -0.000000111 -0.000000193 -0.000000205 26 6 0.000000239 0.000000295 0.000000094 27 6 0.000000374 0.000000503 0.000000203 28 6 0.000000473 0.000000669 0.000000275 29 6 0.000000476 0.000000631 0.000000224 30 6 0.000000349 0.000000434 0.000000139 31 6 0.000000239 0.000000287 0.000000062 32 1 -0.000000391 0.000000259 0.000000840 33 1 -0.000000143 0.000000304 0.000000555 34 1 0.000000073 0.000000067 0.000000020 35 1 0.000000119 -0.000000081 -0.000000254 36 1 -0.000000290 -0.000000681 -0.000000562 37 1 -0.000000446 -0.000000738 -0.000000365 38 1 -0.000000553 -0.000000768 -0.000000253 39 1 -0.000000024 -0.000000129 -0.000000071 40 1 0.000000047 -0.000000084 -0.000000136 41 1 0.000000371 0.000000529 0.000000231 42 1 0.000000577 0.000000768 0.000000288 43 1 0.000000339 0.000000410 0.000000111 44 1 -0.000000161 -0.000000052 0.000000156 45 1 -0.000000239 -0.000000131 0.000000115 46 1 0.000000426 0.000000142 -0.000000337 47 1 0.000000425 -0.000000023 -0.000000562 48 1 0.000000484 0.000000194 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000251 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= -2.91D-11 DEPred=-1.47D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.46126897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 -0.00000 0.00000 0.00001 0.00001 1.23100 D6 -0.87996 0.00000 0.00000 0.00001 0.00001 -0.87995 D7 -2.97662 0.00000 0.00000 0.00001 0.00001 -2.97661 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 -0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.377742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973880 7.928312 6.666819 2 9 0 -2.010747 10.807659 2.820744 3 9 0 2.349037 9.406358 -0.071938 4 8 0 1.087323 8.425788 4.448309 5 7 0 1.127516 11.186804 5.096707 6 7 0 2.119160 10.907719 5.972478 7 7 0 2.735293 12.582054 4.589384 8 7 0 -0.487342 7.382550 6.488946 9 7 0 3.761438 4.252630 11.999739 10 6 0 3.055861 11.767563 5.628228 11 6 0 1.517439 12.184133 4.282630 12 6 0 -0.104808 10.428562 5.106721 13 6 0 -0.056358 9.192577 4.169303 14 6 0 -1.346822 8.332254 4.367491 15 6 0 -1.354399 7.107832 3.441646 16 6 0 -1.471162 7.876937 5.798371 17 6 0 -2.190547 7.235691 8.031549 18 6 0 -0.870971 7.018665 7.765224 19 6 0 2.981949 4.723726 11.286237 20 6 0 0.123615 6.437370 8.684362 21 6 0 -0.112473 6.380332 10.061762 22 6 0 0.818381 5.817784 10.916928 23 6 0 2.013400 5.306368 10.402796 24 6 0 2.264299 5.366648 9.029855 25 6 0 1.324670 5.928373 8.182153 26 6 0 0.058729 9.653786 2.719805 27 6 0 1.168874 9.310352 1.952783 28 6 0 1.266873 9.753450 0.645392 29 6 0 0.295534 10.538293 0.050604 30 6 0 -0.817124 10.888779 0.804682 31 6 0 -0.912044 10.444193 2.109781 32 1 0 4.002386 11.814625 6.147829 33 1 0 0.888578 12.583509 3.500059 34 1 0 0.945329 8.005944 5.317366 35 1 0 -2.208094 8.961255 4.132521 36 1 0 -2.740489 7.011615 8.932635 37 1 0 -1.024840 6.794600 10.475526 38 1 0 0.629614 5.779399 11.983392 39 1 0 3.192151 4.971389 8.633049 40 1 0 1.514415 5.970818 7.116920 41 1 0 1.950873 8.701030 2.384554 42 1 0 0.412451 10.864200 -0.975676 43 1 0 -1.611965 11.500764 0.395464 44 1 0 -0.927152 11.085600 4.823349 45 1 0 -0.254335 10.104974 6.136239 46 1 0 -0.464684 6.500672 3.615443 47 1 0 -2.238521 6.494265 3.627287 48 1 0 -1.365791 7.414806 2.394516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900057 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654314 4.233239 4.794380 0.000000 5 N 5.468498 3.895183 5.601518 2.836414 0.000000 6 N 5.941215 5.196112 6.232327 3.089945 1.352118 7 N 7.652954 5.366699 5.653510 4.473282 2.188389 8 N 2.551934 5.244792 7.428731 2.780668 4.361015 9 N 9.344259 12.670456 13.201560 9.032731 10.132727 10 C 7.223317 5.871448 6.210216 4.053986 2.082861 11 C 6.630861 4.059542 5.231621 3.786503 1.345149 12 C 4.112995 3.000334 5.821063 2.421938 1.446947 13 C 4.043252 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993468 5.875509 2.437282 3.847410 15 C 3.701033 3.808547 5.598566 2.951676 5.053429 16 C 1.736377 4.212665 7.168931 2.944444 4.266225 17 C 1.719250 6.320108 9.538665 5.000037 5.935835 18 C 2.540900 6.332728 8.802877 4.100833 5.337445 19 C 8.190256 11.558799 12.301861 8.003258 9.138960 20 C 3.985958 7.618198 9.510004 4.777727 6.036241 21 C 4.702077 8.696954 10.858533 6.093787 7.020791 22 C 6.074454 9.922248 11.660872 6.979759 7.924450 23 C 6.760553 10.195366 11.253561 6.785596 7.969875 24 C 6.291627 9.296971 9.958367 5.633309 7.115908 25 C 4.977301 7.979796 9.015305 4.498333 6.099995 26 C 5.268102 2.371569 3.619470 2.356631 3.023593 27 C 6.426086 3.620120 2.345527 2.648916 3.661563 28 C 7.587667 4.072628 1.343918 4.032010 4.678475 29 C 7.827859 3.614576 2.348014 4.942613 5.155184 30 C 6.912352 2.344316 3.604249 4.792626 4.721432 31 C 5.598877 1.358205 4.058528 3.679693 3.692290 32 H 8.002567 6.945592 6.871596 4.782277 3.124724 33 H 6.827724 3.467160 4.998639 4.269112 2.134750 34 H 4.145751 4.777145 5.742487 0.975546 3.193705 35 H 2.841842 2.273525 6.216353 3.353539 4.124199 36 H 2.455346 7.231714 10.616987 6.063102 6.863527 37 H 4.426094 8.698985 11.377756 6.591612 7.270198 38 H 6.772662 10.780030 12.705993 7.999397 8.770084 39 H 7.115434 9.742438 9.805948 5.820243 7.443106 40 H 4.917232 7.367423 8.011193 3.651133 5.606912 41 H 6.571764 4.508057 2.586576 2.254010 3.769982 42 H 8.859707 4.504208 2.586969 5.985058 6.122845 43 H 7.344870 2.553703 4.504946 5.759096 5.450231 44 H 4.189982 2.293874 6.125121 3.357583 2.075242 45 H 3.523535 3.817231 6.768092 2.732913 2.039729 46 H 4.200609 4.644566 5.473282 2.609305 5.166148 47 H 3.440348 4.394059 6.573450 3.932696 5.958970 48 H 4.593714 3.479811 4.883607 3.355282 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414455 6.405354 0.000000 9 N 9.127713 11.195787 7.630030 0.000000 10 C 1.317288 1.358439 5.702935 9.877662 0.000000 11 C 2.201565 1.317425 5.651741 11.291503 2.085883 12 C 2.434166 3.601575 3.366759 10.030139 3.471992 13 C 3.305455 4.411161 2.973666 10.014708 4.294756 14 C 4.606739 5.896923 2.478148 10.049321 5.724896 15 C 5.736713 6.928925 3.180141 10.371351 6.778247 16 C 4.701740 6.426043 1.299698 8.886656 5.971587 17 C 6.024711 8.043382 2.302629 7.750569 7.337480 18 C 5.222984 7.351354 1.381473 6.858664 6.522178 19 C 8.198915 10.327730 6.489941 1.156987 9.035163 20 C 5.596475 7.832423 2.467079 5.385032 6.808008 21 C 6.496126 8.747459 3.729608 4.825977 7.662690 22 C 7.214363 9.458737 4.874467 3.504821 8.269010 23 C 7.142411 9.340905 5.087481 2.591568 8.101251 24 C 6.330251 8.485382 4.253423 3.507516 7.291732 25 C 5.505248 7.692159 2.874886 4.829069 6.604218 26 C 4.049396 4.385667 4.434313 11.357803 4.680788 27 C 4.428609 4.484347 5.199640 11.543105 4.807027 28 C 5.516936 5.070733 6.545652 12.860912 5.664431 29 C 6.207310 5.543457 7.212757 13.939293 6.343532 30 C 5.943757 5.459928 6.686797 13.796050 6.248109 31 C 4.931885 4.901219 5.360141 12.569333 5.465807 32 H 2.097562 2.150169 6.318015 9.564866 1.080791 33 H 3.230396 2.144058 6.154395 12.243423 3.145152 34 H 3.198023 4.967365 1.952887 8.165289 4.324437 35 H 5.089135 6.144590 3.317534 10.940730 6.149937 36 H 6.896256 8.937439 3.344529 7.700271 8.193645 37 H 6.861481 9.070826 4.065391 5.629680 8.054737 38 H 8.040491 10.265542 5.831520 3.484194 9.062720 39 H 6.593175 8.630306 4.893827 3.489312 7.432060 40 H 5.103768 7.182438 2.528709 5.642978 6.180171 41 H 4.215566 4.531991 4.952708 10.747939 4.598483 42 H 7.154831 6.270288 8.285657 14.942890 7.170441 43 H 6.736178 6.136514 7.440093 14.699255 7.017236 44 H 3.260699 3.963284 4.084143 10.962341 4.120352 45 H 2.510915 4.179301 2.755048 9.206356 3.738940 46 H 5.626183 6.940579 3.005869 9.654544 6.647232 47 H 6.630828 7.919951 3.470557 10.541460 7.735756 48 H 6.094845 6.952466 4.187728 11.337907 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382172 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892668 3.919337 2.561359 1.535075 0.000000 16 C 5.457209 2.975918 2.527141 1.506715 2.481796 17 C 7.231226 4.806178 4.827122 3.916585 4.667194 18 C 6.671958 4.391132 4.280203 3.673764 4.351434 19 C 10.336971 8.958775 8.936034 8.923496 9.274993 20 C 7.371789 5.364821 5.292382 4.938435 5.488179 21 C 8.350992 6.398488 6.529391 6.144781 6.774774 22 C 9.221333 7.474627 7.595053 7.342056 7.890820 23 C 9.219874 7.666296 7.631708 7.541352 7.940086 24 C 8.340986 6.828369 6.606675 6.600958 6.881481 25 C 7.374142 5.635015 5.353992 5.240912 5.571440 26 C 3.312538 2.514834 1.525451 2.537103 2.999978 27 C 3.715952 3.580501 2.535355 3.621632 3.665340 28 C 4.381837 4.716009 3.805715 4.764999 4.657188 29 C 4.702328 5.073129 4.347236 5.118541 5.097991 30 C 4.384546 4.384829 3.844026 4.417013 4.640884 31 C 3.694733 3.103791 2.557415 3.121950 3.619509 32 H 3.128973 4.458041 5.221409 6.626503 7.627089 33 H 1.080455 2.865654 3.583184 4.880843 5.917550 34 H 4.342263 2.648818 1.931197 2.502538 3.100594 35 H 4.928394 2.743331 2.164447 1.092082 2.154363 36 H 8.155209 5.767145 5.886466 4.952467 5.664050 37 H 8.594312 6.547993 6.815915 6.306833 7.048560 38 H 10.055376 8.333229 8.554551 8.271960 8.869187 39 H 8.588043 7.285992 6.949552 7.077618 7.224000 40 H 6.829238 5.151142 4.640637 4.617620 4.799014 41 H 3.990308 3.823661 2.730554 3.865595 3.818448 42 H 5.532902 6.119877 5.430001 6.168892 6.061749 43 H 5.036886 5.061332 4.689296 5.087903 5.351955 44 H 2.734077 1.090068 2.183940 2.822206 4.232527 45 H 3.301204 1.089484 2.177269 2.732130 4.177779 46 H 6.056045 4.216841 2.778461 2.167588 1.091073 47 H 6.849182 4.713825 3.512335 2.172839 1.092061 48 H 5.884255 4.246040 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701691 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028498 2.501375 3.717409 1.398650 22 C 5.973419 4.403354 3.772170 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540551 4.933112 3.762761 2.453494 2.418334 25 C 4.158845 3.753468 2.486646 3.719286 1.397793 26 C 3.869796 6.254682 5.767534 10.307010 6.776833 27 C 4.879858 7.248539 6.572463 10.556408 7.393290 28 C 6.129545 8.535114 7.920949 11.893998 8.770887 29 C 6.575778 8.987951 8.559432 12.933116 9.559754 30 C 5.868209 8.213339 7.964284 12.739852 9.098867 31 C 4.528698 6.855391 6.612107 11.493227 7.768676 32 H 6.751832 7.928900 7.026152 8.816200 7.098854 33 H 5.744774 7.656015 7.228771 11.259794 8.076953 34 H 2.467273 4.218270 3.204010 7.109726 3.804248 35 H 2.119875 4.263835 4.331060 9.801472 5.703166 36 H 3.490499 1.079167 2.204086 6.596982 2.931635 37 H 4.821456 2.743440 2.723898 4.582590 2.157506 38 H 6.860570 5.068646 4.645480 2.670945 3.401848 39 H 6.182564 5.870461 4.631784 2.673000 3.401125 40 H 3.779621 4.020348 2.684837 4.592614 2.146828 41 H 4.903427 7.154518 6.304345 9.804184 6.939063 42 H 7.639336 10.053446 9.635281 13.952142 10.629985 43 H 6.507177 8.765580 8.657462 13.625022 9.866915 44 H 3.397371 5.168221 5.019735 9.875395 6.133316 45 H 2.561049 3.946379 3.543888 8.121198 4.481863 46 H 2.769888 4.798005 4.201675 8.595226 5.103336 47 H 2.685931 4.466490 4.389499 9.436505 5.581839 48 H 3.436698 5.699863 5.407982 10.257069 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082114 9.041523 7.941084 6.731905 27 C 8.716789 9.626877 9.388708 8.175433 7.089930 28 C 10.096956 11.008862 10.748989 9.515151 8.452060 29 C 10.847967 11.858903 11.725698 10.547460 9.403860 30 C 10.320666 11.430108 11.458576 10.375093 9.144396 31 C 8.965951 10.097715 10.184771 9.151942 7.891085 32 H 7.860182 8.297246 8.026096 7.273474 6.779129 33 H 9.085012 10.039417 10.093056 9.195343 8.148804 34 H 5.125510 6.013257 5.855774 4.742166 3.559102 35 H 6.797697 8.066544 8.396163 7.543697 6.170763 36 H 2.929149 4.245963 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281458 9.077282 8.707459 7.441530 6.456927 42 H 11.925001 12.925367 12.764097 11.565599 10.443197 43 H 11.041042 12.202624 12.315052 11.278542 10.015383 44 H 7.088315 8.241873 8.554332 7.783731 6.553568 45 H 5.413207 6.510430 6.809755 6.096578 4.911519 46 H 6.457055 7.444748 7.323622 6.168405 4.938032 47 H 6.777575 7.933545 8.086869 7.122826 5.810625 48 H 7.837576 8.941621 8.944104 7.835829 6.553228 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654468 5.647884 6.481380 7.248858 7.254935 33 H 3.143362 3.631279 4.037507 4.053807 3.612006 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089579 36 H 7.308621 8.323800 9.604946 10.027231 9.208439 37 H 8.336682 9.153062 10.518473 11.155162 10.503841 38 H 10.057377 10.647608 12.031186 12.851075 12.375879 39 H 8.167596 8.218651 9.506707 10.631989 10.600619 40 H 5.917592 6.159562 7.500017 8.501784 8.334672 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728910 3.973032 4.903437 4.957177 4.024988 45 H 3.460289 4.489794 5.708506 6.125771 5.418171 46 H 3.319376 3.650651 4.732870 5.439522 5.223033 47 H 4.010418 4.727012 5.639306 5.963913 5.412875 48 H 2.673593 3.195739 3.931871 4.243830 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506577 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953919 4.925436 0.000000 35 H 2.823177 7.125535 4.807298 3.501507 0.000000 36 H 7.853479 8.734438 8.586560 5.257767 5.208227 37 H 9.127866 8.318811 9.264436 5.652923 6.806481 38 H 11.028382 9.047283 10.877955 7.035133 8.933811 39 H 9.452462 7.325482 9.465644 5.024987 8.083095 40 H 7.139343 6.424890 7.563136 2.775607 5.630846 41 H 3.363095 5.297681 4.176896 3.177365 4.518862 42 H 3.383894 8.033385 4.818187 6.932241 6.048317 43 H 2.131928 8.044200 4.130807 6.555809 4.557419 44 H 2.788384 5.156169 2.700316 3.637928 2.575053 45 H 4.093899 4.587234 3.794578 2.552582 3.023268 46 H 4.244821 7.389574 6.232619 2.674047 3.059627 47 H 4.434444 8.579527 6.846446 3.908764 2.518377 48 H 3.076385 7.890696 5.746294 3.772766 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317555 0.000000 38 H 4.709891 2.457949 0.000000 39 H 6.280803 4.949933 4.294680 0.000000 40 H 4.741760 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829109 10.120245 7.382052 5.480861 42 H 11.088646 12.237544 13.922637 11.609460 9.521010 43 H 9.711298 11.140033 13.116355 11.557253 9.248380 44 H 6.063973 7.097135 9.046851 8.298557 6.114140 45 H 4.854860 5.511957 7.326744 6.668285 4.602332 46 H 5.806279 6.889188 8.469965 6.394336 4.056837 47 H 5.354095 6.961436 8.863505 7.541154 5.151317 48 H 6.693232 8.111943 9.929892 8.103359 5.716799 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955858 4.499722 0.000000 45 H 4.572651 7.183339 6.062003 1.771437 0.000000 46 H 3.491644 6.394382 6.056851 4.763873 4.403369 47 H 4.895428 6.878318 5.991851 4.922459 4.823800 48 H 3.557348 5.139909 4.555421 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724193 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4928321659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000049 0.000006 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1528. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000104 -0.000000498 -0.000000504 2 9 0.000000174 0.000000102 0.000000015 3 9 0.000000617 0.000000837 0.000000347 4 8 0.000000106 0.000000148 0.000000117 5 7 -0.000000232 0.000000316 0.000000627 6 7 -0.000000306 -0.000000033 0.000000382 7 7 -0.000000230 0.000000434 0.000000880 8 7 -0.000000027 -0.000000094 -0.000000139 9 7 -0.000000392 -0.000000439 -0.000000047 10 6 -0.000000393 0.000000261 0.000000705 11 6 -0.000000108 0.000000006 0.000000386 12 6 -0.000000171 -0.000000010 0.000000233 13 6 0.000000080 0.000000188 -0.000000094 14 6 0.000000160 0.000000031 -0.000000235 15 6 0.000000437 0.000000113 -0.000000359 16 6 0.000000149 -0.000000290 -0.000000317 17 6 -0.000000208 -0.000000704 -0.000000465 18 6 -0.000000140 -0.000000325 -0.000000358 19 6 -0.000000373 -0.000000431 -0.000000175 20 6 -0.000000211 -0.000000444 -0.000000246 21 6 -0.000000356 -0.000000592 -0.000000364 22 6 -0.000000313 -0.000000642 -0.000000263 23 6 -0.000000395 -0.000000383 -0.000000217 24 6 -0.000000135 -0.000000269 -0.000000067 25 6 -0.000000194 -0.000000232 -0.000000140 26 6 0.000000216 0.000000298 0.000000116 27 6 0.000000335 0.000000486 0.000000196 28 6 0.000000446 0.000000650 0.000000264 29 6 0.000000527 0.000000658 0.000000248 30 6 0.000000359 0.000000452 0.000000141 31 6 0.000000200 0.000000246 0.000000126 32 1 -0.000000401 0.000000264 0.000000849 33 1 -0.000000144 0.000000284 0.000000520 34 1 0.000000052 0.000000077 0.000000019 35 1 0.000000137 -0.000000068 -0.000000297 36 1 -0.000000284 -0.000000718 -0.000000547 37 1 -0.000000465 -0.000000688 -0.000000386 38 1 -0.000000528 -0.000000728 -0.000000305 39 1 -0.000000086 -0.000000096 -0.000000048 40 1 0.000000020 -0.000000083 -0.000000179 41 1 0.000000352 0.000000499 0.000000186 42 1 0.000000573 0.000000779 0.000000280 43 1 0.000000364 0.000000432 0.000000107 44 1 -0.000000187 -0.000000006 0.000000115 45 1 -0.000000201 -0.000000153 0.000000112 46 1 0.000000403 0.000000151 -0.000000337 47 1 0.000000395 -0.000000024 -0.000000549 48 1 0.000000482 0.000000238 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 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 0.000000225 RMS 0.000000056 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= -2.27D-12 DEPred=-1.38D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.03943273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.281574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928238 6.666787 2 9 0 -2.010745 10.807677 2.820760 3 9 0 2.349019 9.406371 -0.071948 4 8 0 1.087314 8.425775 4.448298 5 7 0 1.127524 11.186776 5.096728 6 7 0 2.119151 10.907679 5.972516 7 7 0 2.735330 12.581999 4.589424 8 7 0 -0.487345 7.382548 6.488936 9 7 0 3.761467 4.252728 11.999760 10 6 0 3.055869 11.767509 5.628277 11 6 0 1.517476 12.184091 4.282649 12 6 0 -0.104810 10.428548 5.106726 13 6 0 -0.056365 9.192570 4.169298 14 6 0 -1.346831 8.332249 4.367480 15 6 0 -1.354414 7.107839 3.441620 16 6 0 -1.471170 7.876915 5.798355 17 6 0 -2.190563 7.235625 8.031519 18 6 0 -0.870978 7.018641 7.765206 19 6 0 2.981971 4.723802 11.286251 20 6 0 0.123615 6.437370 8.684351 21 6 0 -0.112455 6.380384 10.061756 22 6 0 0.818406 5.817861 10.916930 23 6 0 2.013414 5.306416 10.402801 24 6 0 2.264295 5.366645 9.029855 25 6 0 1.324660 5.928347 8.182145 26 6 0 0.058722 9.653790 2.719804 27 6 0 1.168861 9.310355 1.952775 28 6 0 1.266860 9.753465 0.645389 29 6 0 0.295526 10.538323 0.050611 30 6 0 -0.817127 10.888809 0.804696 31 6 0 -0.912047 10.444210 2.109791 32 1 0 4.002386 11.814561 6.147895 33 1 0 0.888635 12.583471 3.500065 34 1 0 0.945323 8.005934 5.317356 35 1 0 -2.208101 8.961256 4.132519 36 1 0 -2.740506 7.011523 8.932597 37 1 0 -1.024813 6.794678 10.475516 38 1 0 0.629655 5.779517 11.983399 39 1 0 3.192139 4.971365 8.633051 40 1 0 1.514391 5.970754 7.116908 41 1 0 1.950857 8.701022 2.384538 42 1 0 0.412443 10.864240 -0.975666 43 1 0 -1.611964 11.500805 0.395486 44 1 0 -0.927144 11.085598 4.823354 45 1 0 -0.254345 10.104954 6.136240 46 1 0 -0.464701 6.500673 3.615408 47 1 0 -2.238538 6.494274 3.627256 48 1 0 -1.365807 7.414827 2.394494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468531 3.895186 5.601527 2.836406 0.000000 6 N 5.941232 5.196114 6.232360 3.089947 1.352118 7 N 7.652988 5.366714 5.653516 4.473262 2.188389 8 N 2.551934 5.244785 7.428730 2.780662 4.360985 9 N 9.344256 12.670431 13.201560 9.032718 10.132646 10 C 7.223338 5.871457 6.210248 4.053979 2.082861 11 C 6.630902 4.059554 5.231607 3.786478 1.345149 12 C 4.113030 3.000327 5.821064 2.421938 1.446947 13 C 4.043266 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875506 2.437281 3.847409 15 C 3.701012 3.808548 5.598557 2.951676 5.053427 16 C 1.736377 4.212668 7.168929 2.944443 4.266224 17 C 1.719250 6.320118 9.538665 5.000041 5.935848 18 C 2.540900 6.332725 8.802876 4.100831 5.337427 19 C 8.190254 11.558775 12.301861 8.003246 9.138884 20 C 3.985956 7.618187 9.510004 4.777721 6.036201 21 C 4.702077 8.696921 10.858519 6.093766 7.020716 22 C 6.074454 9.922214 11.660860 6.979738 7.924365 23 C 6.760551 10.195345 11.253561 6.785586 7.969808 24 C 6.291624 9.296970 9.958383 5.633314 7.115873 25 C 4.977297 7.979801 9.015321 4.498344 6.099978 26 C 5.268111 2.371569 3.619470 2.356631 3.023598 27 C 6.426089 3.620120 2.345527 2.648918 3.661571 28 C 7.587670 4.072628 1.343918 4.032011 4.678484 29 C 7.827865 3.614577 2.348014 4.942614 5.155192 30 C 6.912363 2.344317 3.604249 4.792626 4.721439 31 C 5.598890 1.358205 4.058528 3.679693 3.692296 32 H 8.002581 6.945601 6.871641 4.782274 3.124723 33 H 6.827774 3.467175 4.998597 4.269081 2.134750 34 H 4.145757 4.777142 5.742490 0.975546 3.193686 35 H 2.841846 2.273528 6.216351 3.353538 4.124201 36 H 2.455348 7.231728 10.616987 6.063106 6.863548 37 H 4.426094 8.698937 11.377728 6.591580 7.270106 38 H 6.772663 10.779984 12.705971 7.999368 8.769981 39 H 7.115429 9.742447 9.805976 5.820258 7.443088 40 H 4.917225 7.367448 8.011225 3.651165 5.606931 41 H 6.571764 4.508056 2.586576 2.254012 3.769990 42 H 8.859713 4.504208 2.586970 5.985059 6.122853 43 H 7.344884 2.553704 4.504946 5.759096 5.450237 44 H 4.190032 2.293864 6.125115 3.357583 2.075243 45 H 3.523570 3.817220 6.768097 2.732918 2.039727 46 H 4.200587 4.644566 5.473272 2.609306 5.166144 47 H 3.440314 4.394061 6.573440 3.932697 5.958968 48 H 4.593696 3.479811 4.883597 3.355283 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405316 0.000000 9 N 9.127609 11.195660 7.630029 0.000000 10 C 1.317289 1.358439 5.702892 9.877529 0.000000 11 C 2.201565 1.317425 5.651710 11.291404 2.085883 12 C 2.434165 3.601575 3.366743 10.030093 3.471991 13 C 3.305459 4.411156 2.973659 10.014690 4.294756 14 C 4.606735 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928917 3.180159 10.371386 6.778244 16 C 4.701730 6.426038 1.299698 8.886655 5.971577 17 C 6.024708 8.043392 2.302629 7.750566 7.337478 18 C 5.222951 7.351326 1.381473 6.858663 6.522142 19 C 8.198815 10.327613 6.489939 1.156987 9.035039 20 C 5.596416 7.832366 2.467079 5.385031 6.807943 21 C 6.496025 8.747361 3.729600 4.825977 7.662580 22 C 7.214251 9.458621 4.874460 3.504820 8.268882 23 C 7.142321 9.340804 5.087480 2.591568 8.101142 24 C 6.330201 8.485319 4.253428 3.507516 7.291665 25 C 5.505218 7.692121 2.874894 4.829069 6.604176 26 C 4.049412 4.385672 4.434308 11.357789 4.680803 27 C 4.428636 4.484351 5.199636 11.543097 4.807049 28 C 5.516964 5.070742 6.545650 12.860906 5.664460 29 C 6.207333 5.543472 7.212755 13.939283 6.343560 30 C 5.943773 5.459945 6.686794 13.796034 6.248131 31 C 4.931897 4.901233 5.360136 12.569315 5.465824 32 H 2.097562 2.150169 6.317968 9.564710 1.080791 33 H 3.230396 2.144058 6.154370 12.243335 3.145152 34 H 3.198005 4.967332 1.952881 8.165277 4.324411 35 H 5.089131 6.144595 3.317533 10.940725 6.149937 36 H 6.896258 8.937457 3.344529 7.700265 8.193650 37 H 6.861362 9.070713 4.065376 5.629681 8.054610 38 H 8.040358 10.265403 5.831511 3.484193 9.062568 39 H 6.593146 8.630258 4.893837 3.489312 7.432013 40 H 5.103782 7.182439 2.528726 5.642979 6.180173 41 H 4.215596 4.531987 4.952705 10.747936 4.598504 42 H 7.154856 6.270305 8.285655 14.942881 7.170471 43 H 6.736192 6.136535 7.440090 14.699236 7.017258 44 H 3.260696 3.963289 4.084136 10.962298 4.120352 45 H 2.510908 4.179300 2.755028 9.206310 3.738935 46 H 5.626184 6.940564 3.005891 9.654590 6.647226 47 H 6.630825 7.919945 3.470580 10.541509 7.735751 48 H 6.094849 6.952461 4.187743 11.337942 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481796 17 C 7.231244 4.806198 4.827130 3.916586 4.667188 18 C 6.671941 4.391127 4.280201 3.673765 4.351444 19 C 10.336881 8.958732 8.936017 8.923498 9.275026 20 C 7.371746 5.364800 5.292374 4.938437 5.488199 21 C 8.350914 6.398438 6.529364 6.144774 6.774795 22 C 9.221241 7.474573 7.595027 7.342050 7.890846 23 C 9.219795 7.666258 7.631693 7.541353 7.940115 24 C 8.340939 6.828357 6.606677 6.600968 6.881510 25 C 7.374116 5.635015 5.354001 5.240923 5.571464 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580503 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764997 4.657181 29 C 4.702325 5.073127 4.347236 5.118540 5.097987 30 C 4.384551 4.384825 3.844025 4.417014 4.640882 31 C 3.694738 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221411 6.626499 7.627087 33 H 1.080455 2.865656 3.583170 4.880841 5.917537 34 H 4.342232 2.648812 1.931197 2.502542 3.100605 35 H 4.928401 2.743330 2.164446 1.092082 2.154363 36 H 8.155237 5.767170 5.886476 4.952469 5.664041 37 H 8.594220 6.547925 6.815876 6.306816 7.048574 38 H 10.055265 8.333161 8.554515 8.271951 8.869214 39 H 8.588010 7.285993 6.949565 7.077634 7.224032 40 H 6.829245 5.151172 4.640665 4.617641 4.799036 41 H 3.990291 3.823666 2.730555 3.865592 3.818439 42 H 5.532900 6.119874 5.430001 6.168892 6.061745 43 H 5.036896 5.061327 4.689295 5.087905 5.351954 44 H 2.734085 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177778 46 H 6.056029 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246037 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028503 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753459 2.486645 3.719286 1.397793 26 C 3.869797 6.254687 5.767532 10.306997 6.776827 27 C 4.879856 7.248542 6.572461 10.556401 7.393288 28 C 6.129544 8.535116 7.920948 11.893993 8.770885 29 C 6.575779 8.987955 8.559431 12.933107 9.559751 30 C 5.868211 8.213345 7.964283 12.739837 9.098861 31 C 4.528700 6.855398 6.612105 11.493210 7.768668 32 H 6.751817 7.928890 7.026109 8.816054 7.098778 33 H 5.744779 7.656043 7.228762 11.259713 8.076920 34 H 2.467274 4.218274 3.204008 7.109714 3.804242 35 H 2.119875 4.263837 4.331058 9.801467 5.703164 36 H 3.490501 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743452 2.723895 4.582592 2.157505 38 H 6.860563 5.068653 4.645480 2.670945 3.401847 39 H 6.182571 5.870452 4.631783 2.672999 3.401124 40 H 3.779630 4.020335 2.684836 4.592614 2.146828 41 H 4.903424 7.154519 6.304344 9.804182 6.939062 42 H 7.639336 10.053450 9.635281 13.952134 10.629982 43 H 6.507180 8.765587 8.657461 13.625005 9.866909 44 H 3.397386 5.168253 5.019739 9.875357 6.133304 45 H 2.561051 3.946399 3.543881 8.121154 4.481840 46 H 2.769888 4.797998 4.201687 8.595270 5.103363 47 H 2.685931 4.466479 4.389512 9.436551 5.581866 48 H 3.436698 5.699858 5.407991 10.257101 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040444 9.082090 9.041511 7.941089 6.731916 27 C 8.716770 9.626859 9.388702 8.175444 7.089943 28 C 10.096938 11.008845 10.748985 9.515163 8.452074 29 C 10.847946 11.858881 11.725691 10.547470 9.403873 30 C 10.320640 11.430082 11.458564 10.375099 9.144407 31 C 8.965923 10.097687 10.184757 9.151945 7.891094 32 H 7.860057 8.297098 8.025969 7.273394 6.779078 33 H 9.084947 10.039338 10.092988 9.195303 8.148783 34 H 5.125489 6.013236 5.855764 4.742170 3.559112 35 H 6.797682 8.066531 8.396159 7.543703 6.170770 36 H 2.929161 4.245970 5.260099 5.269072 4.273409 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281443 9.077268 8.707457 7.441542 6.456942 42 H 11.924980 12.925347 12.764091 11.565610 10.443212 43 H 11.041015 12.202596 12.315038 11.278547 10.015393 44 H 7.088272 8.241825 8.554300 7.783723 6.553574 45 H 5.413153 6.510373 6.809716 6.096566 4.911520 46 H 6.457086 7.444785 7.323661 6.168442 4.938062 47 H 6.777610 7.933587 8.086910 7.122860 5.810651 48 H 7.837593 8.941644 8.944132 7.835859 6.553253 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654487 5.647915 6.481419 7.248894 7.254963 33 H 3.143341 3.631243 4.037471 4.053782 3.611996 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759321 4.034480 4.986284 5.041554 4.089581 36 H 7.308629 8.323803 9.604950 10.027237 9.208448 37 H 8.336644 9.153030 10.518441 11.155125 10.503799 38 H 10.057343 10.647581 12.031159 12.851043 12.375841 39 H 8.167613 8.218673 9.506731 10.632012 10.600637 40 H 5.917622 6.159593 7.500049 8.501815 8.334702 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728905 3.973028 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319371 3.650642 4.732861 5.439516 5.223030 47 H 4.010414 4.727004 5.639298 5.963908 5.412873 48 H 2.673587 3.195729 3.931862 4.243824 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506597 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953894 4.925404 0.000000 35 H 2.823179 7.125534 4.807309 3.501508 0.000000 36 H 7.853489 8.734433 8.586599 5.257771 5.208231 37 H 9.127823 8.318669 9.264358 5.652893 6.806456 38 H 11.028343 9.047108 10.877859 7.035106 8.933792 39 H 9.452477 7.325423 9.465614 5.025001 8.083107 40 H 7.139372 6.424887 7.563144 2.775641 5.630864 41 H 3.363095 5.297712 4.176856 3.177368 4.518860 42 H 3.383894 8.033425 4.818162 6.932243 6.048318 43 H 2.131928 8.044226 4.130808 6.555810 4.557423 44 H 2.788374 5.156167 2.700328 3.637925 2.575059 45 H 4.093893 4.587227 3.794585 2.552579 3.023260 46 H 4.244819 7.389571 6.232596 2.674061 3.059627 47 H 4.434442 8.579523 6.846439 3.908775 2.518377 48 H 3.076381 7.890701 5.746276 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317590 0.000000 38 H 4.709906 2.457952 0.000000 39 H 6.280784 4.949933 4.294679 0.000000 40 H 4.741738 4.290299 4.949957 2.472309 0.000000 41 H 8.230454 8.829082 10.120223 7.382076 5.480893 42 H 11.088651 12.237508 13.922606 11.609484 9.521042 43 H 9.711309 11.139990 13.116315 11.557270 9.248409 44 H 6.064013 7.097074 9.046787 8.298562 6.114173 45 H 4.854887 5.511883 7.326672 6.668288 4.602363 46 H 5.806269 6.889213 8.470004 6.394374 4.056861 47 H 5.354080 6.961469 8.863552 7.541187 5.151332 48 H 6.693223 8.111952 9.929914 8.103393 5.716823 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499710 0.000000 45 H 4.572659 7.183337 6.061995 1.771438 0.000000 46 H 3.491632 6.394377 6.056849 4.763876 4.403372 47 H 4.895418 6.878313 5.991851 4.922465 4.823799 48 H 3.557338 5.139903 4.555419 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938927604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000079 -0.000008 0.000000 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3452 3377. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2250 201. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000195 -0.000000439 -0.000000472 2 9 0.000000024 0.000000104 -0.000000076 3 9 0.000000580 0.000000839 0.000000350 4 8 0.000000170 0.000000222 0.000000050 5 7 -0.000000040 -0.000000014 0.000000133 6 7 -0.000000339 0.000000314 0.000000660 7 7 -0.000000355 0.000000230 0.000000469 8 7 -0.000000061 -0.000000206 -0.000000319 9 7 -0.000000412 -0.000000439 -0.000000118 10 6 -0.000000234 0.000000067 0.000000879 11 6 -0.000000471 0.000000471 0.000000834 12 6 -0.000000055 0.000000065 0.000000115 13 6 0.000000094 0.000000037 0.000000249 14 6 0.000000169 -0.000000058 -0.000000238 15 6 0.000000286 0.000000001 -0.000000424 16 6 -0.000000032 -0.000000127 -0.000000230 17 6 -0.000000167 -0.000000356 -0.000000452 18 6 -0.000000111 -0.000000509 -0.000000365 19 6 -0.000000407 -0.000000475 -0.000000092 20 6 -0.000000214 -0.000000357 -0.000000335 21 6 -0.000000392 -0.000000615 -0.000000240 22 6 -0.000000589 -0.000000541 -0.000000246 23 6 -0.000000165 -0.000000483 -0.000000117 24 6 -0.000000163 -0.000000181 -0.000000235 25 6 0.000000039 -0.000000227 -0.000000245 26 6 0.000000299 0.000000272 0.000000080 27 6 0.000000376 0.000000479 0.000000216 28 6 0.000000523 0.000000677 0.000000259 29 6 0.000000430 0.000000613 0.000000202 30 6 0.000000349 0.000000466 0.000000155 31 6 0.000000294 0.000000345 -0.000000016 32 1 -0.000000327 0.000000264 0.000000860 33 1 -0.000000064 0.000000282 0.000000633 34 1 0.000000088 0.000000102 -0.000000043 35 1 0.000000094 -0.000000097 -0.000000195 36 1 -0.000000311 -0.000000690 -0.000000590 37 1 -0.000000454 -0.000000800 -0.000000348 38 1 -0.000000584 -0.000000780 -0.000000270 39 1 -0.000000010 -0.000000110 -0.000000089 40 1 0.000000063 -0.000000095 -0.000000101 41 1 0.000000372 0.000000528 0.000000267 42 1 0.000000588 0.000000769 0.000000304 43 1 0.000000335 0.000000420 0.000000129 44 1 -0.000000091 -0.000000119 0.000000207 45 1 -0.000000292 -0.000000112 0.000000083 46 1 0.000000437 0.000000141 -0.000000345 47 1 0.000000444 -0.000000028 -0.000000577 48 1 0.000000482 0.000000152 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 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 0.000000218 RMS 0.000000060 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.59D-11 DEPred=-3.28D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.19680429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36591 0.63409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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-0.00039 D98 -3.13522 0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.852327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928254 6.666796 2 9 0 -2.010742 10.807680 2.820757 3 9 0 2.349018 9.406355 -0.071948 4 8 0 1.087312 8.425775 4.448299 5 7 0 1.127529 11.186778 5.096722 6 7 0 2.119162 10.907679 5.972503 7 7 0 2.735335 12.581997 4.589406 8 7 0 -0.487348 7.382553 6.488941 9 7 0 3.761467 4.252719 11.999755 10 6 0 3.055880 11.767506 5.628257 11 6 0 1.517477 12.184094 4.282642 12 6 0 -0.104805 10.428552 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346834 8.332256 4.367485 15 6 0 -1.354423 7.107842 3.441629 16 6 0 -1.471172 7.876925 5.798361 17 6 0 -2.190564 7.235638 8.031526 18 6 0 -0.870980 7.018647 7.765212 19 6 0 2.981971 4.723796 11.286248 20 6 0 0.123613 6.437372 8.684355 21 6 0 -0.112479 6.380335 10.061754 22 6 0 0.818383 5.817809 10.916926 23 6 0 2.013414 5.306413 10.402801 24 6 0 2.264316 5.366692 9.029860 25 6 0 1.324680 5.928396 8.182152 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168860 9.310348 1.952776 28 6 0 1.266860 9.753454 0.645389 29 6 0 0.295528 10.538312 0.050609 30 6 0 -0.817124 10.888804 0.804693 31 6 0 -0.912046 10.444209 2.109789 32 1 0 4.002401 11.814555 6.147868 33 1 0 0.888632 12.583477 3.500063 34 1 0 0.945321 8.005935 5.317358 35 1 0 -2.208102 8.961265 4.132526 36 1 0 -2.740508 7.011540 8.932605 37 1 0 -1.024855 6.794589 10.475514 38 1 0 0.629614 5.779425 11.983390 39 1 0 3.192177 4.971449 8.633060 40 1 0 1.514428 5.970840 7.116920 41 1 0 1.950855 8.701015 2.384541 42 1 0 0.412446 10.864225 -0.975669 43 1 0 -1.611961 11.500800 0.395482 44 1 0 -0.927140 11.085602 4.823354 45 1 0 -0.254339 10.104960 6.136241 46 1 0 -0.464710 6.500677 3.615415 47 1 0 -2.238546 6.494279 3.627270 48 1 0 -1.365819 7.414827 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900080 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794379 0.000000 5 N 5.468531 3.895187 5.601526 2.836408 0.000000 6 N 5.941237 5.196115 6.232351 3.089945 1.352118 7 N 7.652989 5.366710 5.653508 4.473262 2.188389 8 N 2.551934 5.244788 7.428728 2.780662 4.360989 9 N 9.344259 12.670435 13.201552 9.032717 10.132653 10 C 7.223342 5.871455 6.210235 4.053977 2.082861 11 C 6.630900 4.059551 5.231609 3.786482 1.345149 12 C 4.113030 3.000331 5.821064 2.421939 1.446947 13 C 4.043266 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847409 15 C 3.701011 3.808548 5.598559 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266225 17 C 1.719250 6.320122 9.538664 5.000041 5.935851 18 C 2.540901 6.332730 8.802875 4.100832 5.337433 19 C 8.190256 11.558780 12.301854 8.003245 9.138891 20 C 3.985958 7.618192 9.510001 4.777722 6.036209 21 C 4.702077 8.696944 10.858530 6.093783 7.020759 22 C 6.074454 9.922234 11.660868 6.979752 7.924404 23 C 6.760553 10.195350 11.253556 6.785585 7.969815 24 C 6.291628 9.296959 9.958361 5.633296 7.115846 25 C 4.977301 7.979788 9.015300 4.498322 6.099945 26 C 5.268112 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032009 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912365 2.344316 3.604249 4.792625 4.721438 31 C 5.598892 1.358205 4.058528 3.679693 3.692295 32 H 8.002587 6.945600 6.871623 4.782270 3.124724 33 H 6.827771 3.467172 4.998609 4.269088 2.134750 34 H 4.145758 4.777144 5.742487 0.975546 3.193688 35 H 2.841845 2.273530 6.216353 3.353539 4.124199 36 H 2.455347 7.231731 10.616986 6.063107 6.863550 37 H 4.426093 8.698976 11.377754 6.591611 7.270177 38 H 6.772662 10.780013 12.705989 7.999391 8.770039 39 H 7.115434 9.742424 9.805940 5.820227 7.443035 40 H 4.917232 7.367419 8.011187 3.651119 5.606862 41 H 6.571764 4.508057 2.586576 2.254010 3.769988 42 H 8.859714 4.504208 2.586969 5.985058 6.122852 43 H 7.344886 2.553703 4.504946 5.759096 5.450236 44 H 4.190030 2.293868 6.125117 3.357583 2.075242 45 H 3.523571 3.817224 6.768096 2.732917 2.039728 46 H 4.200588 4.644565 5.473269 2.609305 5.166144 47 H 3.440312 4.394063 6.573443 3.932697 5.958969 48 H 4.593694 3.479810 4.883603 3.355287 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405321 0.000000 9 N 9.127619 11.195673 7.630030 0.000000 10 C 1.317289 1.358439 5.702898 9.877543 0.000000 11 C 2.201565 1.317425 5.651714 11.291414 2.085883 12 C 2.434166 3.601575 3.366744 10.030096 3.471992 13 C 3.305458 4.411154 2.973659 10.014690 4.294754 14 C 4.606735 5.896919 2.478149 10.049323 5.724891 15 C 5.736713 6.928916 3.180157 10.371383 6.778243 16 C 4.701733 6.426039 1.299697 8.886656 5.971579 17 C 6.024715 8.043396 2.302628 7.750569 7.337486 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198826 10.327626 6.489940 1.156987 9.035053 20 C 5.596427 7.832376 2.467079 5.385032 6.807955 21 C 6.496078 8.747414 3.729606 4.825977 7.662637 22 C 7.214300 9.458671 4.874465 3.504821 8.268936 23 C 7.142332 9.340817 5.087481 2.591568 8.101156 24 C 6.330169 8.485288 4.253424 3.507516 7.291632 25 C 5.505181 7.692086 2.874888 4.829069 6.604138 26 C 4.049407 4.385667 4.434308 11.357788 4.680796 27 C 4.428628 4.484344 5.199635 11.543093 4.807039 28 C 5.516956 5.070734 6.545649 12.860901 5.664448 29 C 6.207327 5.543464 7.212755 13.939279 6.343550 30 C 5.943769 5.459938 6.686794 13.796033 6.248124 31 C 4.931895 4.901227 5.360138 12.569315 5.465818 32 H 2.097562 2.150169 6.317975 9.564727 1.080792 33 H 3.230396 2.144058 6.154374 12.243344 3.145152 34 H 3.198005 4.967334 1.952882 8.165276 4.324412 35 H 5.089132 6.144592 3.317532 10.940725 6.149936 36 H 6.896266 8.937462 3.344529 7.700271 8.193658 37 H 6.861447 9.070798 4.065388 5.629679 8.054700 38 H 8.040429 10.265478 5.831517 3.484193 9.062648 39 H 6.593084 8.630196 4.893830 3.489312 7.431945 40 H 5.103702 7.182363 2.528715 5.642978 6.180091 41 H 4.215586 4.531981 4.952703 10.747929 4.598493 42 H 7.154849 6.270296 8.285655 14.942877 7.170460 43 H 6.736188 6.136527 7.440091 14.699237 7.017251 44 H 3.260698 3.963288 4.084136 10.962301 4.120353 45 H 2.510911 4.179302 2.755030 9.206314 3.738938 46 H 5.626183 6.940562 3.005890 9.654587 6.647224 47 H 6.630825 7.919944 3.470575 10.541502 7.735750 48 H 6.094850 6.952461 4.187742 11.337939 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231246 4.806199 4.827130 3.916586 4.667185 18 C 6.671946 4.391130 4.280202 3.673765 4.351441 19 C 10.336890 8.958735 8.936017 8.923498 9.275023 20 C 7.371753 5.364804 5.292376 4.938437 5.488196 21 C 8.350959 6.398471 6.529383 6.144780 6.774788 22 C 9.221282 7.474601 7.595042 7.342055 7.890839 23 C 9.219804 7.666262 7.631694 7.541354 7.940112 24 C 8.340912 6.828334 6.606661 6.600963 6.881512 25 C 7.374084 5.634988 5.353982 5.240917 5.571468 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716010 3.805715 4.764998 4.657182 29 C 4.702325 5.073128 4.347236 5.118541 5.097988 30 C 4.384549 4.384827 3.844026 4.417015 4.640882 31 C 3.694735 3.103790 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865655 3.583173 4.880841 5.917540 34 H 4.342236 2.648812 1.931197 2.502542 3.100605 35 H 4.928398 2.743329 2.164446 1.092082 2.154364 36 H 8.155238 5.767170 5.886476 4.952468 5.664038 37 H 8.594293 6.547982 6.815910 6.306829 7.048566 38 H 10.055327 8.333203 8.554539 8.271958 8.869204 39 H 8.587957 7.285952 6.949537 7.077624 7.224037 40 H 6.829177 5.151116 4.640626 4.617629 4.799047 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119876 5.430001 6.168893 6.061745 43 H 5.036892 5.061329 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089483 2.177269 2.732127 4.177778 46 H 6.056029 4.216841 2.778459 2.167587 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879856 7.248541 6.572461 10.556398 7.393286 28 C 6.129544 8.535116 7.920947 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868213 8.213347 7.964285 12.739837 9.098862 31 C 4.528702 6.855400 6.612108 11.493211 7.768671 32 H 6.751821 7.928900 7.026121 8.816070 7.098793 33 H 5.744779 7.656042 7.228766 11.259722 8.076926 34 H 2.467275 4.218274 3.204009 7.109714 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684838 4.592614 2.146828 41 H 4.903423 7.154517 6.304342 9.804176 6.939059 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507181 8.765590 8.657463 13.625006 9.866911 44 H 3.397384 5.168252 5.019741 9.875359 6.133306 45 H 2.561051 3.946401 3.543885 8.121158 4.481845 46 H 2.769888 4.797997 4.201686 8.595266 5.103360 47 H 2.685929 4.466474 4.389506 9.436544 5.581858 48 H 3.436698 5.699855 5.407989 10.257099 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082104 9.041511 7.941073 6.731897 27 C 8.716784 9.626871 9.388699 8.175424 7.089923 28 C 10.096952 11.008856 10.748981 9.515144 8.452054 29 C 10.847962 11.858895 11.725689 10.547452 9.403855 30 C 10.320659 11.430097 11.458565 10.375084 9.144391 31 C 8.965943 10.097704 10.184758 9.151931 7.891078 32 H 7.860120 8.297159 8.025985 7.273359 6.779039 33 H 9.084986 10.039375 10.092997 9.195278 8.148755 34 H 5.125506 6.013250 5.855764 4.742154 3.559091 35 H 6.797690 8.066537 8.396159 7.543697 6.170764 36 H 2.929152 4.245966 5.260105 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281455 9.077277 8.707452 7.441521 6.456919 42 H 11.924996 12.925360 12.764088 11.565592 10.443193 43 H 11.041034 12.202612 12.315040 11.278532 10.015378 44 H 7.088303 8.241851 8.554303 7.783702 6.553548 45 H 5.413189 6.510403 6.809720 6.096543 4.911491 46 H 6.457077 7.444777 7.323658 6.168446 4.938068 47 H 6.777591 7.933569 8.086904 7.122865 5.810659 48 H 7.837588 8.941639 8.944130 7.835861 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481404 7.248881 7.254954 33 H 3.143346 3.631252 4.037481 4.053789 3.611999 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308628 8.323802 9.604949 10.027238 9.208449 37 H 8.336677 9.153058 10.518469 11.155157 10.503833 38 H 10.057366 10.647601 12.031179 12.851066 12.375866 39 H 8.167584 8.218640 9.506698 10.631981 10.600609 40 H 5.917585 6.159554 7.500012 8.501781 8.334669 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489797 5.708508 6.125771 5.418167 46 H 3.319369 3.650640 4.732859 5.439513 5.223027 47 H 4.010416 4.727007 5.639301 5.963912 5.412876 48 H 2.673591 3.195735 3.931867 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953895 4.925410 0.000000 35 H 2.823181 7.125533 4.807306 3.501508 0.000000 36 H 7.853490 8.734445 8.586597 5.257772 5.208229 37 H 9.127859 8.318767 9.264425 5.652921 6.806472 38 H 11.028369 9.047199 10.877915 7.035126 8.933802 39 H 9.452450 7.325349 9.465566 5.024972 8.083097 40 H 7.139339 6.424801 7.563084 2.775593 5.630851 41 H 3.363095 5.297697 4.176866 3.177365 4.518861 42 H 3.383894 8.033410 4.818169 6.932241 6.048321 43 H 2.131928 8.044218 4.130808 6.555809 4.557425 44 H 2.788378 5.156169 2.700325 3.637925 2.575057 45 H 4.093896 4.587231 3.794583 2.552579 3.023260 46 H 4.244816 7.389567 6.232599 2.674060 3.059627 47 H 4.434445 8.579521 6.846441 3.908774 2.518379 48 H 3.076382 7.890700 5.746282 3.772779 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829108 10.120240 7.382041 5.480851 42 H 11.088652 12.237539 13.922628 11.609453 9.521007 43 H 9.711310 11.140025 13.116341 11.557243 9.248378 44 H 6.064011 7.097129 9.046828 8.298523 6.114122 45 H 4.854887 5.511945 7.326717 6.668247 4.602305 46 H 5.806268 6.889202 8.469992 6.394382 4.056877 47 H 5.354074 6.961442 8.863527 7.541200 5.151356 48 H 6.693221 8.111948 9.929908 8.103396 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499714 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491632 6.394373 6.056846 4.763874 4.403371 47 H 4.895421 6.878317 5.991854 4.922464 4.823798 48 H 3.557345 5.139906 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938336135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000036 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000042 -0.000000465 -0.000000498 2 9 0.000000135 0.000000067 0.000000016 3 9 0.000000546 0.000000866 0.000000396 4 8 0.000000037 0.000000227 0.000000074 5 7 -0.000000095 -0.000000109 0.000000418 6 7 -0.000000381 0.000000169 0.000000533 7 7 -0.000000304 0.000000325 0.000000817 8 7 0.000000130 -0.000000245 -0.000000103 9 7 -0.000000362 -0.000000455 -0.000000048 10 6 -0.000000373 0.000000197 0.000000624 11 6 -0.000000008 0.000000491 0.000000594 12 6 -0.000000210 0.000000020 0.000000252 13 6 0.000000310 0.000000092 -0.000000057 14 6 0.000000072 -0.000000171 -0.000000238 15 6 0.000000506 0.000000102 -0.000000394 16 6 -0.000000200 -0.000000081 -0.000000385 17 6 -0.000000173 -0.000000574 -0.000000436 18 6 -0.000000195 -0.000000357 -0.000000360 19 6 -0.000000420 -0.000000463 -0.000000145 20 6 -0.000000190 -0.000000415 -0.000000240 21 6 -0.000000360 -0.000000542 -0.000000361 22 6 -0.000000357 -0.000000644 -0.000000234 23 6 -0.000000358 -0.000000380 -0.000000223 24 6 -0.000000096 -0.000000245 -0.000000111 25 6 -0.000000159 -0.000000251 -0.000000138 26 6 0.000000180 0.000000351 0.000000092 27 6 0.000000314 0.000000543 0.000000177 28 6 0.000000595 0.000000603 0.000000195 29 6 0.000000435 0.000000658 0.000000298 30 6 0.000000350 0.000000455 0.000000100 31 6 0.000000246 0.000000235 0.000000125 32 1 -0.000000440 0.000000253 0.000000826 33 1 -0.000000189 0.000000241 0.000000524 34 1 0.000000049 0.000000045 0.000000085 35 1 0.000000137 -0.000000088 -0.000000286 36 1 -0.000000285 -0.000000734 -0.000000553 37 1 -0.000000487 -0.000000710 -0.000000397 38 1 -0.000000541 -0.000000747 -0.000000309 39 1 -0.000000095 -0.000000111 -0.000000056 40 1 0.000000011 -0.000000086 -0.000000193 41 1 0.000000368 0.000000506 0.000000208 42 1 0.000000586 0.000000776 0.000000267 43 1 0.000000367 0.000000420 0.000000099 44 1 -0.000000160 -0.000000021 0.000000131 45 1 -0.000000214 -0.000000114 0.000000130 46 1 0.000000373 0.000000146 -0.000000352 47 1 0.000000383 -0.000000019 -0.000000550 48 1 0.000000477 0.000000241 -0.000000314 ------------------------------------------------------------------- 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 0.000000166 RMS 0.000000036 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 5.00D-12 DEPred=-3.85D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.16138690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.75791 0.24209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 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0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 0.00000 2.05307 A83 2.15123 0.00000 -0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 0.00000 3.11399 D3 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D4 -3.11274 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 0.00000 -0.00000 0.00000 0.00000 1.23099 D6 -0.87996 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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=-3.520588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928254 6.666795 2 9 0 -2.010743 10.807678 2.820757 3 9 0 2.349020 9.406361 -0.071947 4 8 0 1.087314 8.425775 4.448299 5 7 0 1.127527 11.186779 5.096723 6 7 0 2.119159 10.907682 5.972505 7 7 0 2.735331 12.582001 4.589408 8 7 0 -0.487347 7.382551 6.488940 9 7 0 3.761465 4.252717 11.999755 10 6 0 3.055876 11.767510 5.628259 11 6 0 1.517474 12.184097 4.282644 12 6 0 -0.104806 10.428551 5.106725 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346832 8.332253 4.367484 15 6 0 -1.354419 7.107840 3.441628 16 6 0 -1.471171 7.876923 5.798360 17 6 0 -2.190563 7.235639 8.031526 18 6 0 -0.870979 7.018647 7.765211 19 6 0 2.981970 4.723793 11.286248 20 6 0 0.123613 6.437371 8.684354 21 6 0 -0.112472 6.380348 10.061755 22 6 0 0.818389 5.817821 10.916927 23 6 0 2.013413 5.306411 10.402801 24 6 0 2.264309 5.366677 9.029858 25 6 0 1.324674 5.928381 8.182150 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168862 9.310351 1.952777 28 6 0 1.266862 9.753457 0.645389 29 6 0 0.295528 10.538314 0.050609 30 6 0 -0.817125 10.888804 0.804694 31 6 0 -0.912046 10.444208 2.109789 32 1 0 4.002397 11.814560 6.147870 33 1 0 0.888628 12.583479 3.500065 34 1 0 0.945322 8.005935 5.317358 35 1 0 -2.208101 8.961261 4.132523 36 1 0 -2.740506 7.011541 8.932605 37 1 0 -1.024843 6.794613 10.475515 38 1 0 0.629624 5.779448 11.983393 39 1 0 3.192165 4.971422 8.633057 40 1 0 1.514417 5.970815 7.116917 41 1 0 1.950857 8.701018 2.384541 42 1 0 0.412446 10.864229 -0.975668 43 1 0 -1.611962 11.500799 0.395482 44 1 0 -0.927142 11.085600 4.823354 45 1 0 -0.254340 10.104959 6.136241 46 1 0 -0.464706 6.500674 3.615415 47 1 0 -2.238543 6.494276 3.627267 48 1 0 -1.365813 7.414824 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468529 3.895187 5.601525 2.836408 0.000000 6 N 5.941234 5.196115 6.232351 3.089946 1.352118 7 N 7.652986 5.366710 5.653509 4.473264 2.188389 8 N 2.551934 5.244787 7.428729 2.780663 4.360990 9 N 9.344258 12.670434 13.201555 9.032718 10.132655 10 C 7.223339 5.871455 6.210236 4.053978 2.082861 11 C 6.630898 4.059552 5.231610 3.786484 1.345149 12 C 4.113027 3.000331 5.821064 2.421938 1.446947 13 C 4.043265 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701013 3.808548 5.598559 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320119 9.538664 5.000041 5.935848 18 C 2.540900 6.332728 8.802876 4.100832 5.337432 19 C 8.190255 11.558779 12.301856 8.003245 9.138893 20 C 3.985957 7.618190 9.510002 4.777722 6.036209 21 C 4.702077 8.696938 10.858527 6.093779 7.020750 22 C 6.074454 9.922229 11.660867 6.979749 7.924396 23 C 6.760552 10.195349 11.253558 6.785586 7.969817 24 C 6.291627 9.296962 9.958368 5.633301 7.115857 25 C 4.977300 7.979792 9.015307 4.498329 6.099957 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648916 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678482 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912363 2.344316 3.604249 4.792626 4.721438 31 C 5.598890 1.358205 4.058528 3.679693 3.692295 32 H 8.002584 6.945599 6.871623 4.782271 3.124723 33 H 6.827767 3.467172 4.998609 4.269089 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193689 35 H 2.841845 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231728 10.616986 6.063106 6.863548 37 H 4.426093 8.698966 11.377747 6.591602 7.270160 38 H 6.772662 10.780006 12.705984 7.999385 8.770026 39 H 7.115433 9.742431 9.805951 5.820236 7.443054 40 H 4.917230 7.367427 8.011198 3.651132 5.606884 41 H 6.571764 4.508057 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344884 2.553704 4.504946 5.759096 5.450236 44 H 4.190027 2.293868 6.125117 3.357583 2.075242 45 H 3.523568 3.817224 6.768096 2.732917 2.039728 46 H 4.200590 4.644566 5.473272 2.609306 5.166145 47 H 3.440316 4.394062 6.573443 3.932697 5.958969 48 H 4.593697 3.479811 4.883602 3.355285 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405322 0.000000 9 N 9.127622 11.195676 7.630030 0.000000 10 C 1.317288 1.358439 5.702900 9.877547 0.000000 11 C 2.201565 1.317425 5.651715 11.291417 2.085883 12 C 2.434166 3.601575 3.366745 10.030097 3.471991 13 C 3.305458 4.411155 2.973659 10.014690 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180156 10.371381 6.778244 16 C 4.701733 6.426039 1.299698 8.886656 5.971579 17 C 6.024713 8.043394 2.302629 7.750568 7.337484 18 C 5.222960 7.351334 1.381473 6.858664 6.522151 19 C 8.198829 10.327629 6.489940 1.156987 9.035057 20 C 5.596428 7.832377 2.467079 5.385032 6.807956 21 C 6.496068 8.747403 3.729605 4.825977 7.662626 22 C 7.214291 9.458662 4.874464 3.504821 8.268927 23 C 7.142334 9.340819 5.087481 2.591568 8.101159 24 C 6.330183 8.485303 4.253425 3.507516 7.291648 25 C 5.505196 7.692101 2.874890 4.829069 6.604154 26 C 4.049408 4.385667 4.434308 11.357788 4.680796 27 C 4.428628 4.484345 5.199636 11.543095 4.807040 28 C 5.516956 5.070735 6.545649 12.860903 5.664449 29 C 6.207327 5.543464 7.212755 13.939281 6.343550 30 C 5.943769 5.459938 6.686794 13.796034 6.248124 31 C 4.931894 4.901227 5.360137 12.569316 5.465818 32 H 2.097562 2.150169 6.317976 9.564731 1.080791 33 H 3.230396 2.144058 6.154374 12.243346 3.145152 34 H 3.198007 4.967336 1.952882 8.165277 4.324413 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896264 8.937459 3.344529 7.700269 8.193656 37 H 6.861427 9.070778 4.065385 5.629680 8.054680 38 H 8.040415 10.265463 5.831516 3.484193 9.062632 39 H 6.593107 8.630220 4.893832 3.489312 7.431971 40 H 5.103729 7.182389 2.528718 5.642978 6.180119 41 H 4.215587 4.531983 4.952704 10.747932 4.598494 42 H 7.154849 6.270296 8.285655 14.942879 7.170460 43 H 6.736188 6.136527 7.440091 14.699237 7.017250 44 H 3.260698 3.963288 4.084136 10.962302 4.120353 45 H 2.510911 4.179302 2.755030 9.206315 3.738938 46 H 5.626184 6.940565 3.005888 9.654584 6.647225 47 H 6.630826 7.919945 3.470576 10.541501 7.735751 48 H 6.094850 6.952461 4.187741 11.337937 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231244 4.806197 4.827129 3.916586 4.667187 18 C 6.671945 4.391129 4.280201 3.673765 4.351441 19 C 10.336893 8.958736 8.936018 8.923498 9.275021 20 C 7.371754 5.364804 5.292375 4.938436 5.488195 21 C 8.350949 6.398463 6.529378 6.144778 6.774789 22 C 9.221275 7.474595 7.595039 7.342054 7.890839 23 C 9.219807 7.666263 7.631694 7.541353 7.940111 24 C 8.340925 6.828342 6.606666 6.600963 6.881509 25 C 7.374097 5.634996 5.353987 5.240918 5.571464 26 C 3.312534 2.514834 1.525451 2.537102 2.999975 27 C 3.715942 3.580502 2.535355 3.621630 3.665334 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702326 5.073128 4.347236 5.118541 5.097988 30 C 4.384549 4.384827 3.844026 4.417015 4.640883 31 C 3.694736 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583174 4.880842 5.917541 34 H 4.342238 2.648812 1.931197 2.502541 3.100604 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155236 5.767168 5.886475 4.952468 5.664040 37 H 8.594275 6.547967 6.815901 6.306826 7.048567 38 H 10.055314 8.333193 8.554534 8.271956 8.869205 39 H 8.587978 7.285965 6.949545 7.077626 7.224032 40 H 6.829201 5.151132 4.640637 4.617631 4.799041 41 H 3.990294 3.823664 2.730554 3.865592 3.818442 42 H 5.532900 6.119875 5.430001 6.168892 6.061746 43 H 5.036893 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306997 6.776828 27 C 4.879857 7.248541 6.572461 10.556399 7.393287 28 C 6.129544 8.535116 7.920948 11.893990 8.770884 29 C 6.575779 8.987955 8.559432 12.933105 9.559751 30 C 5.868212 8.213346 7.964284 12.739838 9.098862 31 C 4.528701 6.855398 6.612107 11.493211 7.768670 32 H 6.751821 7.928898 7.026120 8.816075 7.098794 33 H 5.744778 7.656040 7.228765 11.259724 8.076926 34 H 2.467274 4.218274 3.204008 7.109715 3.804242 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821450 2.743445 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870458 4.631784 2.673000 3.401125 40 H 3.779626 4.020344 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804178 6.939061 42 H 7.639337 10.053450 9.635281 13.952132 10.629982 43 H 6.507180 8.765588 8.657462 13.625007 9.866911 44 H 3.397383 5.168249 5.019739 9.875360 6.133305 45 H 2.561051 3.946398 3.543883 8.121159 4.481844 46 H 2.769888 4.797998 4.201685 8.595264 5.103359 47 H 2.685930 4.466477 4.389508 9.436544 5.581859 48 H 3.436698 5.699857 5.407989 10.257097 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040457 9.082101 9.041511 7.941078 6.731903 27 C 8.716781 9.626868 9.388701 8.175430 7.089929 28 C 10.096949 11.008853 10.748983 9.515150 8.452060 29 C 10.847958 11.858891 11.725690 10.547457 9.403860 30 C 10.320654 11.430094 11.458565 10.375089 9.144395 31 C 8.965938 10.097700 10.184758 9.151935 7.891082 32 H 7.860109 8.297150 8.025989 7.273377 6.779056 33 H 9.084977 10.039368 10.092998 9.195289 8.148766 34 H 5.125501 6.013246 5.855764 4.742159 3.559097 35 H 6.797688 8.066536 8.396159 7.543698 6.170765 36 H 2.929154 4.245967 5.260103 5.269081 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077275 8.707454 7.441527 6.456926 42 H 11.924992 12.925357 12.764090 11.565597 10.443198 43 H 11.041029 12.202608 12.315040 11.278537 10.015382 44 H 7.088295 8.241844 8.554303 7.783709 6.553556 45 H 5.413180 6.510396 6.809721 6.096551 4.911500 46 H 6.457077 7.444777 7.323656 6.168441 4.938063 47 H 6.777595 7.933572 8.086903 7.122861 5.810655 48 H 7.837588 8.941639 8.944129 7.835858 6.553253 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481404 7.248881 7.254953 33 H 3.143347 3.631253 4.037481 4.053789 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308628 8.323802 9.604949 10.027237 9.208448 37 H 8.336668 9.153051 10.518462 11.155148 10.503825 38 H 10.057361 10.647596 12.031174 12.851060 12.375860 39 H 8.167592 8.218650 9.506708 10.631990 10.600617 40 H 5.917595 6.159566 7.500022 8.501791 8.334678 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650643 4.732861 5.439516 5.223030 47 H 4.010416 4.727007 5.639301 5.963911 5.412876 48 H 2.673590 3.195734 3.931866 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953896 4.925411 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853489 8.734442 8.586594 5.257771 5.208229 37 H 9.127849 8.318745 9.264407 5.652914 6.806468 38 H 11.028363 9.047182 10.877903 7.035121 8.933800 39 H 9.452458 7.325378 9.465585 5.024981 8.083100 40 H 7.139348 6.424831 7.563105 2.775607 5.630854 41 H 3.363095 5.297698 4.176868 3.177366 4.518861 42 H 3.383894 8.033410 4.818169 6.932242 6.048320 43 H 2.131928 8.044218 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700325 3.637925 2.575057 45 H 4.093895 4.587230 3.794583 2.552579 3.023262 46 H 4.244818 7.389568 6.232602 2.674060 3.059627 47 H 4.434444 8.579522 6.846442 3.908774 2.518378 48 H 3.076383 7.890699 5.746282 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317569 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280796 4.949933 4.294679 0.000000 40 H 4.741751 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829101 10.120236 7.382051 5.480864 42 H 11.088651 12.237531 13.922623 11.609462 9.521017 43 H 9.711309 11.140016 13.116335 11.557250 9.248387 44 H 6.064008 7.097114 9.046818 8.298535 6.114136 45 H 4.854885 5.511929 7.326706 6.668260 4.602322 46 H 5.806269 6.889203 8.469993 6.394376 4.056870 47 H 5.354077 6.961449 8.863532 7.541194 5.151347 48 H 6.693222 8.111949 9.929908 8.103392 5.716826 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394376 6.056849 4.763875 4.403372 47 H 4.895421 6.878316 5.991854 4.922464 4.823799 48 H 3.557343 5.139906 4.555420 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937830618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000007 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3099 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000063 -0.000000478 -0.000000486 2 9 0.000000110 0.000000094 0.000000004 3 9 0.000000581 0.000000851 0.000000369 4 8 0.000000087 0.000000193 0.000000079 5 7 -0.000000237 0.000000222 0.000000494 6 7 -0.000000260 0.000000008 0.000000380 7 7 -0.000000374 0.000000406 0.000000804 8 7 -0.000000004 -0.000000204 -0.000000251 9 7 -0.000000387 -0.000000471 -0.000000061 10 6 -0.000000315 0.000000223 0.000000796 11 6 -0.000000105 0.000000145 0.000000462 12 6 -0.000000173 0.000000042 0.000000223 13 6 0.000000177 0.000000114 0.000000016 14 6 0.000000147 -0.000000035 -0.000000224 15 6 0.000000421 0.000000101 -0.000000364 16 6 0.000000007 -0.000000210 -0.000000288 17 6 -0.000000260 -0.000000545 -0.000000436 18 6 -0.000000132 -0.000000357 -0.000000392 19 6 -0.000000493 -0.000000362 -0.000000241 20 6 -0.000000192 -0.000000422 -0.000000246 21 6 -0.000000370 -0.000000612 -0.000000270 22 6 -0.000000336 -0.000000674 -0.000000301 23 6 -0.000000280 -0.000000453 -0.000000131 24 6 -0.000000129 -0.000000233 -0.000000009 25 6 -0.000000083 -0.000000215 -0.000000198 26 6 0.000000207 0.000000315 0.000000114 27 6 0.000000351 0.000000497 0.000000187 28 6 0.000000503 0.000000649 0.000000232 29 6 0.000000475 0.000000643 0.000000256 30 6 0.000000362 0.000000442 0.000000130 31 6 0.000000259 0.000000262 0.000000070 32 1 -0.000000381 0.000000266 0.000000850 33 1 -0.000000131 0.000000259 0.000000558 34 1 0.000000071 0.000000074 0.000000019 35 1 0.000000123 -0.000000073 -0.000000284 36 1 -0.000000289 -0.000000711 -0.000000556 37 1 -0.000000485 -0.000000752 -0.000000393 38 1 -0.000000570 -0.000000781 -0.000000320 39 1 -0.000000065 -0.000000061 -0.000000063 40 1 0.000000038 -0.000000042 -0.000000168 41 1 0.000000363 0.000000513 0.000000219 42 1 0.000000580 0.000000769 0.000000289 43 1 0.000000356 0.000000420 0.000000113 44 1 -0.000000165 -0.000000036 0.000000135 45 1 -0.000000231 -0.000000131 0.000000115 46 1 0.000000408 0.000000148 -0.000000341 47 1 0.000000405 -0.000000025 -0.000000555 48 1 0.000000483 0.000000220 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000258 RMS 0.000000056 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= -4.77D-11 DEPred=-3.52D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.65116367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26279 0.73721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 0.00000 2.62494 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 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.067388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928247 6.666793 2 9 0 -2.010742 10.807682 2.820759 3 9 0 2.349017 9.406357 -0.071949 4 8 0 1.087312 8.425773 4.448298 5 7 0 1.127531 11.186776 5.096723 6 7 0 2.119162 10.907676 5.972505 7 7 0 2.735338 12.581993 4.589408 8 7 0 -0.487348 7.382553 6.488941 9 7 0 3.761470 4.252729 11.999757 10 6 0 3.055882 11.767502 5.628259 11 6 0 1.517481 12.184091 4.282643 12 6 0 -0.104805 10.428551 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346834 8.332255 4.367485 15 6 0 -1.354424 7.107843 3.441627 16 6 0 -1.471173 7.876923 5.798360 17 6 0 -2.190566 7.235632 8.031523 18 6 0 -0.870981 7.018645 7.765210 19 6 0 2.981973 4.723803 11.286250 20 6 0 0.123612 6.437372 8.684354 21 6 0 -0.112479 6.380338 10.061754 22 6 0 0.818384 5.817814 10.916926 23 6 0 2.013414 5.306417 10.402801 24 6 0 2.264316 5.366694 9.029861 25 6 0 1.324679 5.928395 8.182152 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168859 9.310348 1.952776 28 6 0 1.266859 9.753455 0.645389 29 6 0 0.295527 10.538315 0.050610 30 6 0 -0.817124 10.888807 0.804695 31 6 0 -0.912046 10.444210 2.109790 32 1 0 4.002402 11.814549 6.147870 33 1 0 0.888636 12.583474 3.500064 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208103 8.961265 4.132525 36 1 0 -2.740510 7.011531 8.932602 37 1 0 -1.024855 6.794592 10.475512 38 1 0 0.629615 5.779432 11.983391 39 1 0 3.192178 4.971450 8.633061 40 1 0 1.514427 5.970838 7.116920 41 1 0 1.950854 8.701015 2.384540 42 1 0 0.412445 10.864229 -0.975668 43 1 0 -1.611960 11.500804 0.395484 44 1 0 -0.927138 11.085601 4.823355 45 1 0 -0.254339 10.104958 6.136241 46 1 0 -0.464712 6.500676 3.615412 47 1 0 -2.238549 6.494280 3.627267 48 1 0 -1.365820 7.414828 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468535 3.895187 5.601526 2.836408 0.000000 6 N 5.941240 5.196115 6.232352 3.089945 1.352118 7 N 7.652993 5.366710 5.653508 4.473261 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360987 9 N 9.344259 12.670432 13.201552 9.032715 10.132646 10 C 7.223346 5.871456 6.210236 4.053977 2.082861 11 C 6.630905 4.059552 5.231608 3.786481 1.345149 12 C 4.113034 3.000331 5.821064 2.421939 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701009 3.808548 5.598558 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320122 9.538664 5.000042 5.935853 18 C 2.540900 6.332729 8.802875 4.100832 5.337432 19 C 8.190256 11.558777 12.301854 8.003243 9.138885 20 C 3.985957 7.618190 9.510002 4.777721 6.036206 21 C 4.702077 8.696941 10.858530 6.093782 7.020755 22 C 6.074454 9.922231 11.660868 6.979751 7.924398 23 C 6.760553 10.195348 11.253556 6.785584 7.969810 24 C 6.291627 9.296957 9.958362 5.633296 7.115842 25 C 4.977301 7.979788 9.015302 4.498322 6.099943 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587671 4.072628 1.343918 4.032009 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912366 2.344316 3.604249 4.792625 4.721438 31 C 5.598893 1.358205 4.058528 3.679693 3.692295 32 H 8.002590 6.945600 6.871624 4.782270 3.124724 33 H 6.827775 3.467172 4.998606 4.269086 2.134750 34 H 4.145759 4.777144 5.742488 0.975546 3.193687 35 H 2.841846 2.273530 6.216353 3.353539 4.124200 36 H 2.455347 7.231732 10.616986 6.063107 6.863553 37 H 4.426093 8.698972 11.377753 6.591609 7.270173 38 H 6.772662 10.780009 12.705988 7.999389 8.770032 39 H 7.115433 9.742424 9.805942 5.820227 7.443031 40 H 4.917232 7.367420 8.011189 3.651120 5.606861 41 H 6.571764 4.508057 2.586576 2.254010 3.769988 42 H 8.859715 4.504208 2.586969 5.985058 6.122852 43 H 7.344887 2.553704 4.504946 5.759096 5.450236 44 H 4.190035 2.293868 6.125117 3.357583 2.075242 45 H 3.523575 3.817224 6.768096 2.732918 2.039728 46 H 4.200586 4.644565 5.473269 2.609305 5.166144 47 H 3.440309 4.394063 6.573442 3.932697 5.958969 48 H 4.593693 3.479809 4.883602 3.355287 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414418 6.405318 0.000000 9 N 9.127610 11.195662 7.630030 0.000000 10 C 1.317289 1.358439 5.702896 9.877532 0.000000 11 C 2.201565 1.317425 5.651712 11.291406 2.085883 12 C 2.434166 3.601575 3.366743 10.030091 3.471991 13 C 3.305458 4.411154 2.973658 10.014688 4.294754 14 C 4.606736 5.896919 2.478149 10.049323 5.724891 15 C 5.736713 6.928916 3.180159 10.371386 6.778243 16 C 4.701733 6.426039 1.299697 8.886656 5.971579 17 C 6.024717 8.043399 2.302628 7.750569 7.337488 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198818 10.327617 6.489940 1.156987 9.035044 20 C 5.596424 7.832373 2.467079 5.385032 6.807951 21 C 6.496073 8.747409 3.729605 4.825977 7.662631 22 C 7.214293 9.458664 4.874464 3.504821 8.268929 23 C 7.142325 9.340809 5.087481 2.591568 8.101148 24 C 6.330164 8.485283 4.253425 3.507516 7.291626 25 C 5.505177 7.692082 2.874889 4.829069 6.604135 26 C 4.049408 4.385666 4.434308 11.357786 4.680797 27 C 4.428629 4.484344 5.199635 11.543092 4.807040 28 C 5.516957 5.070734 6.545649 12.860900 5.664449 29 C 6.207328 5.543463 7.212755 13.939278 6.343550 30 C 5.943770 5.459938 6.686794 13.796031 6.248124 31 C 4.931895 4.901227 5.360137 12.569313 5.465818 32 H 2.097562 2.150169 6.317972 9.564714 1.080791 33 H 3.230396 2.144058 6.154372 12.243336 3.145152 34 H 3.198004 4.967333 1.952882 8.165274 4.324410 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896269 8.937466 3.344529 7.700271 8.193662 37 H 6.861442 9.070793 4.065387 5.629679 8.054695 38 H 8.040422 10.265470 5.831517 3.484193 9.062640 39 H 6.593079 8.630190 4.893831 3.489312 7.431939 40 H 5.103701 7.182361 2.528716 5.642978 6.180089 41 H 4.215587 4.531981 4.952703 10.747929 4.598494 42 H 7.154850 6.270296 8.285654 14.942876 7.170461 43 H 6.736189 6.136528 7.440091 14.699234 7.017251 44 H 3.260698 3.963288 4.084134 10.962296 4.120353 45 H 2.510911 4.179302 2.755028 9.206309 3.738938 46 H 5.626183 6.940562 3.005892 9.654590 6.647224 47 H 6.630826 7.919944 3.470578 10.541507 7.735750 48 H 6.094850 6.952460 4.187743 11.337942 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806201 4.827131 3.916586 4.667185 18 C 6.671945 4.391130 4.280202 3.673765 4.351442 19 C 10.336883 8.958731 8.936015 8.923498 9.275026 20 C 7.371751 5.364802 5.292375 4.938437 5.488198 21 C 8.350954 6.398468 6.529381 6.144779 6.774789 22 C 9.221276 7.474597 7.595040 7.342055 7.890841 23 C 9.219798 7.666258 7.631692 7.541354 7.940115 24 C 8.340908 6.828332 6.606660 6.600963 6.881514 25 C 7.374081 5.634986 5.353981 5.240918 5.571470 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715940 3.580502 2.535355 3.621630 3.665333 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702324 5.073128 4.347236 5.118541 5.097987 30 C 4.384548 4.384827 3.844026 4.417015 4.640882 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865656 3.583173 4.880841 5.917539 34 H 4.342234 2.648811 1.931196 2.502542 3.100606 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155242 5.767173 5.886477 4.952468 5.664037 37 H 8.594289 6.547978 6.815908 6.306828 7.048567 38 H 10.055321 8.333198 8.554537 8.271958 8.869206 39 H 8.587952 7.285950 6.949536 7.077625 7.224040 40 H 6.829176 5.151116 4.640627 4.617630 4.799049 41 H 3.990291 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119875 5.430001 6.168892 6.061745 43 H 5.036892 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306994 6.776828 27 C 4.879856 7.248542 6.572461 10.556397 7.393286 28 C 6.129544 8.535116 7.920948 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868213 8.213348 7.964285 12.739835 9.098862 31 C 4.528701 6.855400 6.612107 11.493209 7.768670 32 H 6.751821 7.928902 7.026119 8.816060 7.098789 33 H 5.744779 7.656045 7.228765 11.259715 8.076924 34 H 2.467275 4.218275 3.204009 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804176 6.939059 42 H 7.639337 10.053451 9.635281 13.952130 10.629982 43 H 6.507181 8.765590 8.657463 13.625004 9.866910 44 H 3.397385 5.168255 5.019741 9.875355 6.133305 45 H 2.561052 3.946404 3.543884 8.121154 4.481843 46 H 2.769888 4.797996 4.201687 8.595270 5.103362 47 H 2.685929 4.466473 4.389508 9.436549 5.581861 48 H 3.436698 5.699855 5.407990 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082102 9.041509 7.941072 6.731897 27 C 8.716783 9.626870 9.388699 8.175425 7.089924 28 C 10.096951 11.008855 10.748981 9.515144 8.452055 29 C 10.847960 11.858893 11.725688 10.547452 9.403856 30 C 10.320657 11.430095 11.458563 10.375084 9.144391 31 C 8.965941 10.097702 10.184757 9.151930 7.891078 32 H 7.860114 8.297151 8.025976 7.273353 6.779035 33 H 9.084982 10.039370 10.092991 9.195274 8.148752 34 H 5.125504 6.013248 5.855762 4.742153 3.559091 35 H 6.797689 8.066536 8.396159 7.543697 6.170764 36 H 2.929153 4.245966 5.260104 5.269083 4.273420 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281455 9.077277 8.707452 7.441522 6.456920 42 H 11.924995 12.925358 12.764088 11.565592 10.443194 43 H 11.041032 12.202610 12.315038 11.278532 10.015378 44 H 7.088300 8.241847 8.554299 7.783699 6.553547 45 H 5.413185 6.510399 6.809716 6.096540 4.911489 46 H 6.457079 7.444780 7.323661 6.168449 4.938071 47 H 6.777594 7.933573 8.086908 7.122869 5.810663 48 H 7.837589 8.941641 8.944133 7.835863 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481405 7.248882 7.254954 33 H 3.143345 3.631250 4.037478 4.053787 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308629 8.323803 9.604949 10.027238 9.208450 37 H 8.336675 9.153057 10.518468 11.155154 10.503831 38 H 10.057364 10.647600 12.031177 12.851064 12.375864 39 H 8.167584 8.218641 9.506699 10.631981 10.600609 40 H 5.917586 6.159556 7.500013 8.501782 8.334671 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319370 3.650640 4.732859 5.439514 5.223028 47 H 4.010416 4.727007 5.639300 5.963911 5.412876 48 H 2.673590 3.195734 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953893 4.925408 0.000000 35 H 2.823181 7.125533 4.807306 3.501508 0.000000 36 H 7.853491 8.734448 8.586601 5.257772 5.208229 37 H 9.127856 8.318761 9.264421 5.652920 6.806470 38 H 11.028366 9.047189 10.877909 7.035124 8.933800 39 H 9.452450 7.325342 9.465562 5.024972 8.083098 40 H 7.139340 6.424799 7.563083 2.775594 5.630852 41 H 3.363095 5.297698 4.176864 3.177366 4.518861 42 H 3.383894 8.033411 4.818167 6.932242 6.048320 43 H 2.131928 8.044218 4.130807 6.555809 4.557425 44 H 2.788377 5.156169 2.700326 3.637924 2.575057 45 H 4.093895 4.587231 3.794583 2.552578 3.023260 46 H 4.244817 7.389567 6.232599 2.674062 3.059627 47 H 4.434444 8.579521 6.846440 3.908775 2.518378 48 H 3.076382 7.890700 5.746280 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317565 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829107 10.120240 7.382042 5.480853 42 H 11.088652 12.237537 13.922626 11.609454 9.521009 43 H 9.711311 11.140022 13.116338 11.557243 9.248379 44 H 6.064014 7.097126 9.046824 8.298522 6.114122 45 H 4.854891 5.511941 7.326712 6.668244 4.602306 46 H 5.806267 6.889203 8.469995 6.394386 4.056880 47 H 5.354072 6.961444 8.863531 7.541205 5.151359 48 H 6.693220 8.111948 9.929909 8.103399 5.716833 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491632 6.394374 6.056847 4.763875 4.403372 47 H 4.895420 6.878316 5.991854 4.922465 4.823799 48 H 3.557344 5.139905 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939240597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000001 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3158 1673. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000016 -0.000000452 -0.000000479 2 9 0.000000108 0.000000081 0.000000013 3 9 0.000000563 0.000000869 0.000000389 4 8 0.000000043 0.000000207 0.000000095 5 7 -0.000000087 0.000000033 0.000000348 6 7 -0.000000357 0.000000121 0.000000514 7 7 -0.000000394 0.000000349 0.000000742 8 7 0.000000051 -0.000000262 -0.000000215 9 7 -0.000000426 -0.000000455 -0.000000097 10 6 -0.000000327 0.000000171 0.000000742 11 6 -0.000000118 0.000000399 0.000000596 12 6 -0.000000183 0.000000004 0.000000213 13 6 0.000000236 0.000000093 -0.000000004 14 6 0.000000112 -0.000000096 -0.000000231 15 6 0.000000464 0.000000097 -0.000000379 16 6 -0.000000053 -0.000000164 -0.000000320 17 6 -0.000000255 -0.000000528 -0.000000399 18 6 -0.000000142 -0.000000355 -0.000000419 19 6 -0.000000317 -0.000000477 -0.000000072 20 6 -0.000000183 -0.000000427 -0.000000208 21 6 -0.000000379 -0.000000516 -0.000000339 22 6 -0.000000405 -0.000000588 -0.000000239 23 6 -0.000000334 -0.000000420 -0.000000171 24 6 -0.000000116 -0.000000286 -0.000000144 25 6 -0.000000179 -0.000000240 -0.000000217 26 6 0.000000181 0.000000323 0.000000119 27 6 0.000000346 0.000000524 0.000000180 28 6 0.000000550 0.000000633 0.000000201 29 6 0.000000458 0.000000649 0.000000278 30 6 0.000000355 0.000000441 0.000000106 31 6 0.000000263 0.000000246 0.000000085 32 1 -0.000000383 0.000000263 0.000000855 33 1 -0.000000142 0.000000242 0.000000566 34 1 0.000000056 0.000000077 0.000000025 35 1 0.000000132 -0.000000080 -0.000000288 36 1 -0.000000278 -0.000000706 -0.000000554 37 1 -0.000000450 -0.000000699 -0.000000399 38 1 -0.000000534 -0.000000739 -0.000000289 39 1 -0.000000072 -0.000000135 -0.000000064 40 1 0.000000010 -0.000000092 -0.000000173 41 1 0.000000369 0.000000516 0.000000219 42 1 0.000000582 0.000000770 0.000000283 43 1 0.000000357 0.000000411 0.000000104 44 1 -0.000000155 -0.000000028 0.000000133 45 1 -0.000000218 -0.000000123 0.000000122 46 1 0.000000393 0.000000147 -0.000000345 47 1 0.000000392 -0.000000026 -0.000000555 48 1 0.000000482 0.000000229 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000047 Search for a local minimum. Step number 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= 1.32D-11 DEPred=-1.07D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.31575817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53557 0.46443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 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-0.00039 D98 -3.13521 0.00000 -0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 0.00000 0.00000 -0.00000 0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 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 0.000007 0.000004 NO Predicted change in Energy=-6.458592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928257 6.666797 2 9 0 -2.010743 10.807677 2.820757 3 9 0 2.349020 9.406359 -0.071947 4 8 0 1.087314 8.425775 4.448300 5 7 0 1.127528 11.186780 5.096721 6 7 0 2.119161 10.907683 5.972502 7 7 0 2.735330 12.582004 4.589406 8 7 0 -0.487347 7.382552 6.488941 9 7 0 3.761464 4.252713 11.999754 10 6 0 3.055877 11.767513 5.628256 11 6 0 1.517474 12.184097 4.282641 12 6 0 -0.104806 10.428552 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346832 8.332254 4.367485 15 6 0 -1.354419 7.107841 3.441629 16 6 0 -1.471171 7.876924 5.798361 17 6 0 -2.190562 7.235641 8.031527 18 6 0 -0.870979 7.018648 7.765212 19 6 0 2.981969 4.723790 11.286248 20 6 0 0.123613 6.437371 8.684355 21 6 0 -0.112475 6.380342 10.061755 22 6 0 0.818386 5.817814 10.916927 23 6 0 2.013412 5.306409 10.402800 24 6 0 2.264311 5.366681 9.029859 25 6 0 1.324676 5.928386 8.182151 26 6 0 0.058723 9.653788 2.719805 27 6 0 1.168862 9.310350 1.952777 28 6 0 1.266862 9.753456 0.645389 29 6 0 0.295528 10.538312 0.050609 30 6 0 -0.817125 10.888802 0.804693 31 6 0 -0.912046 10.444207 2.109789 32 1 0 4.002398 11.814563 6.147867 33 1 0 0.888627 12.583479 3.500063 34 1 0 0.945322 8.005935 5.317359 35 1 0 -2.208101 8.961263 4.132524 36 1 0 -2.740506 7.011544 8.932607 37 1 0 -1.024848 6.794603 10.475515 38 1 0 0.629620 5.779436 11.983392 39 1 0 3.192169 4.971431 8.633058 40 1 0 1.514421 5.970825 7.116918 41 1 0 1.950857 8.701018 2.384542 42 1 0 0.412446 10.864226 -0.975669 43 1 0 -1.611962 11.500797 0.395481 44 1 0 -0.927141 11.085601 4.823354 45 1 0 -0.254339 10.104960 6.136241 46 1 0 -0.464707 6.500675 3.615417 47 1 0 -2.238543 6.494277 3.627268 48 1 0 -1.365814 7.414825 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468529 3.895186 5.601524 2.836408 0.000000 6 N 5.941235 5.196114 6.232348 3.089945 1.352118 7 N 7.652986 5.366709 5.653509 4.473265 2.188389 8 N 2.551934 5.244787 7.428729 2.780663 4.360991 9 N 9.344258 12.670435 13.201554 9.032718 10.132659 10 C 7.223340 5.871455 6.210234 4.053979 2.082861 11 C 6.630897 4.059551 5.231610 3.786484 1.345149 12 C 4.113027 3.000331 5.821064 2.421939 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701014 3.808547 5.598559 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320119 9.538664 5.000041 5.935849 18 C 2.540900 6.332728 8.802876 4.100832 5.337434 19 C 8.190256 11.558780 12.301856 8.003246 9.138896 20 C 3.985957 7.618191 9.510002 4.777722 6.036211 21 C 4.702077 8.696941 10.858529 6.093781 7.020756 22 C 6.074454 9.922231 11.660868 6.979750 7.924403 23 C 6.760553 10.195350 11.253557 6.785586 7.969820 24 C 6.291627 9.296961 9.958365 5.633300 7.115856 25 C 4.977301 7.979790 9.015304 4.498326 6.099955 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912363 2.344316 3.604249 4.792626 4.721437 31 C 5.598890 1.358205 4.058528 3.679693 3.692294 32 H 8.002585 6.945599 6.871622 4.782272 3.124723 33 H 6.827766 3.467171 4.998609 4.269090 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193690 35 H 2.841845 2.273528 6.216353 3.353538 4.124200 36 H 2.455347 7.231728 10.616986 6.063106 6.863549 37 H 4.426093 8.698970 11.377751 6.591606 7.270170 38 H 6.772662 10.780009 12.705987 7.999388 8.770035 39 H 7.115433 9.742428 9.805947 5.820233 7.443050 40 H 4.917231 7.367423 8.011194 3.651127 5.606877 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985058 6.122850 43 H 7.344884 2.553704 4.504946 5.759096 5.450235 44 H 4.190026 2.293868 6.125117 3.357583 2.075242 45 H 3.523568 3.817224 6.768095 2.732917 2.039728 46 H 4.200590 4.644565 5.473272 2.609306 5.166145 47 H 3.440317 4.394061 6.573443 3.932697 5.958969 48 H 4.593697 3.479809 4.883602 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414424 6.405324 0.000000 9 N 9.127626 11.195682 7.630030 0.000000 10 C 1.317289 1.358439 5.702902 9.877553 0.000000 11 C 2.201565 1.317425 5.651717 11.291421 2.085883 12 C 2.434166 3.601575 3.366746 10.030099 3.471991 13 C 3.305458 4.411156 2.973660 10.014691 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180156 10.371380 6.778244 16 C 4.701734 6.426040 1.299698 8.886656 5.971580 17 C 6.024715 8.043395 2.302629 7.750568 7.337486 18 C 5.222963 7.351336 1.381473 6.858664 6.522154 19 C 8.198833 10.327635 6.489940 1.156987 9.035062 20 C 5.596431 7.832380 2.467079 5.385032 6.807960 21 C 6.496076 8.747412 3.729605 4.825977 7.662635 22 C 7.214300 9.458671 4.874464 3.504821 8.268937 23 C 7.142338 9.340824 5.087481 2.591568 8.101164 24 C 6.330182 8.485303 4.253425 3.507516 7.291648 25 C 5.505193 7.692099 2.874889 4.829069 6.604153 26 C 4.049406 4.385667 4.434308 11.357789 4.680796 27 C 4.428626 4.484346 5.199636 11.543094 4.807039 28 C 5.516954 5.070735 6.545649 12.860902 5.664447 29 C 6.207325 5.543463 7.212755 13.939281 6.343549 30 C 5.943768 5.459937 6.686794 13.796034 6.248123 31 C 4.931893 4.901227 5.360137 12.569316 5.465817 32 H 2.097562 2.150169 6.317979 9.564738 1.080791 33 H 3.230396 2.144058 6.154375 12.243349 3.145152 34 H 3.198007 4.967338 1.952883 8.165277 4.324415 35 H 5.089132 6.144593 3.317533 10.940725 6.149937 36 H 6.896266 8.937460 3.344529 7.700270 8.193657 37 H 6.861439 9.070790 4.065386 5.629680 8.054692 38 H 8.040426 10.265475 5.831517 3.484193 9.062645 39 H 6.593102 8.630217 4.893831 3.489312 7.431967 40 H 5.103721 7.182383 2.528716 5.642978 6.180112 41 H 4.215584 4.531984 4.952704 10.747931 4.598493 42 H 7.154847 6.270296 8.285655 14.942879 7.170459 43 H 6.736187 6.136526 7.440091 14.699237 7.017249 44 H 3.260698 3.963287 4.084136 10.962303 4.120352 45 H 2.510911 4.179301 2.755031 9.206317 3.738938 46 H 5.626184 6.940566 3.005888 9.654583 6.647226 47 H 6.630826 7.919946 3.470575 10.541500 7.735752 48 H 6.094849 6.952461 4.187741 11.337936 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231245 4.806197 4.827129 3.916586 4.667187 18 C 6.671947 4.391130 4.280202 3.673765 4.351441 19 C 10.336897 8.958738 8.936018 8.923497 9.275020 20 C 7.371756 5.364805 5.292376 4.938436 5.488195 21 C 8.350956 6.398468 6.529381 6.144779 6.774788 22 C 9.221282 7.474599 7.595041 7.342054 7.890838 23 C 9.219810 7.666264 7.631695 7.541353 7.940110 24 C 8.340924 6.828341 6.606664 6.600963 6.881509 25 C 7.374095 5.634994 5.353985 5.240917 5.571464 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715942 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073127 4.347236 5.118541 5.097988 30 C 4.384548 4.384827 3.844026 4.417014 4.640882 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627087 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342239 2.648813 1.931197 2.502541 3.100604 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155236 5.767168 5.886475 4.952468 5.664040 37 H 8.594285 6.547975 6.815905 6.306828 7.048566 38 H 10.055324 8.333199 8.554537 8.271957 8.869204 39 H 8.587973 7.285962 6.949542 7.077625 7.224032 40 H 6.829194 5.151127 4.640633 4.617629 4.799042 41 H 3.990294 3.823664 2.730554 3.865592 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061746 43 H 5.036891 5.061328 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306997 6.776828 27 C 4.879857 7.248541 6.572461 10.556399 7.393287 28 C 6.129544 8.535116 7.920948 11.893990 8.770884 29 C 6.575779 8.987955 8.559432 12.933105 9.559751 30 C 5.868212 8.213346 7.964284 12.739838 9.098862 31 C 4.528701 6.855398 6.612107 11.493212 7.768670 32 H 6.751822 7.928900 7.026124 8.816081 7.098798 33 H 5.744778 7.656040 7.228766 11.259727 8.076928 34 H 2.467274 4.218274 3.204009 7.109715 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053450 9.635281 13.952132 10.629982 43 H 6.507180 8.765588 8.657462 13.625007 9.866911 44 H 3.397383 5.168249 5.019740 9.875362 6.133307 45 H 2.561052 3.946399 3.543885 8.121161 4.481846 46 H 2.769888 4.797998 4.201685 8.595263 5.103358 47 H 2.685930 4.466477 4.389507 9.436543 5.581858 48 H 3.436698 5.699857 5.407989 10.257096 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082103 9.041512 7.941076 6.731901 27 C 8.716782 9.626870 9.388701 8.175428 7.089927 28 C 10.096951 11.008855 10.748983 9.515147 8.452058 29 C 10.847960 11.858893 11.725690 10.547455 9.403858 30 C 10.320656 11.430096 11.458565 10.375087 9.144393 31 C 8.965940 10.097702 10.184759 9.151933 7.891080 32 H 7.860118 8.297160 8.025995 7.273377 6.779055 33 H 9.084983 10.039374 10.093001 9.195288 8.148764 34 H 5.125503 6.013248 5.855764 4.742157 3.559095 35 H 6.797689 8.066537 8.396159 7.543698 6.170764 36 H 2.929153 4.245966 5.260104 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281454 9.077276 8.707454 7.441525 6.456924 42 H 11.924994 12.925358 12.764089 11.565595 10.443196 43 H 11.041031 12.202610 12.315040 11.278535 10.015380 44 H 7.088299 8.241849 8.554305 7.783707 6.553553 45 H 5.413185 6.510401 6.809723 6.096550 4.911498 46 H 6.457076 7.444775 7.323655 6.168441 4.938064 47 H 6.777593 7.933570 8.086902 7.122861 5.810656 48 H 7.837588 8.941638 8.944128 7.835857 6.553252 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481403 7.248879 7.254952 33 H 3.143347 3.631253 4.037481 4.053789 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308628 8.323802 9.604949 10.027237 9.208448 37 H 8.336672 9.153055 10.518465 11.155152 10.503829 38 H 10.057364 10.647599 12.031177 12.851063 12.375864 39 H 8.167589 8.218646 9.506704 10.631986 10.600614 40 H 5.917591 6.159561 7.500018 8.501786 8.334674 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650643 4.732861 5.439515 5.223029 47 H 4.010416 4.727007 5.639301 5.963911 5.412875 48 H 2.673590 3.195734 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953898 4.925412 0.000000 35 H 2.823180 7.125534 4.807305 3.501508 0.000000 36 H 7.853489 8.734445 8.586594 5.257771 5.208229 37 H 9.127854 8.318759 9.264416 5.652917 6.806470 38 H 11.028366 9.047195 10.877911 7.035124 8.933801 39 H 9.452454 7.325374 9.465581 5.024977 8.083098 40 H 7.139344 6.424824 7.563098 2.775601 5.630852 41 H 3.363095 5.297697 4.176868 3.177366 4.518861 42 H 3.383894 8.033409 4.818169 6.932242 6.048320 43 H 2.131928 8.044216 4.130807 6.555809 4.557423 44 H 2.788377 5.156168 2.700324 3.637925 2.575057 45 H 4.093895 4.587231 3.794583 2.552579 3.023262 46 H 4.244818 7.389570 6.232602 2.674060 3.059627 47 H 4.434443 8.579523 6.846441 3.908774 2.518378 48 H 3.076382 7.890699 5.746281 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317566 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741753 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829104 10.120239 7.382047 5.480859 42 H 11.088651 12.237535 13.922625 11.609458 9.521013 43 H 9.711309 11.140020 13.116338 11.557247 9.248383 44 H 6.064008 7.097122 9.046824 8.298532 6.114131 45 H 4.854886 5.511938 7.326713 6.668256 4.602317 46 H 5.806269 6.889202 8.469991 6.394376 4.056871 47 H 5.354077 6.961446 8.863529 7.541195 5.151349 48 H 6.693222 8.111948 9.929907 8.103392 5.716826 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394376 6.056848 4.763875 4.403372 47 H 4.895421 6.878316 5.991853 4.922464 4.823800 48 H 3.557344 5.139905 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937603521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1528. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 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 -0.000000065 -0.000000519 -0.000000507 2 9 0.000000129 0.000000104 -0.000000003 3 9 0.000000581 0.000000839 0.000000360 4 8 0.000000091 0.000000180 0.000000088 5 7 -0.000000179 0.000000075 0.000000286 6 7 -0.000000307 0.000000176 0.000000680 7 7 -0.000000335 0.000000224 0.000000669 8 7 0.000000033 -0.000000142 -0.000000187 9 7 -0.000000469 -0.000000384 -0.000000138 10 6 -0.000000308 0.000000195 0.000000676 11 6 -0.000000128 0.000000446 0.000000671 12 6 -0.000000201 -0.000000054 0.000000176 13 6 0.000000138 0.000000108 0.000000013 14 6 0.000000166 -0.000000026 -0.000000214 15 6 0.000000410 0.000000087 -0.000000376 16 6 -0.000000025 -0.000000161 -0.000000331 17 6 -0.000000206 -0.000000590 -0.000000474 18 6 -0.000000157 -0.000000401 -0.000000297 19 6 -0.000000097 -0.000000628 0.000000117 20 6 -0.000000204 -0.000000422 -0.000000250 21 6 -0.000000403 -0.000000600 -0.000000383 22 6 -0.000000569 -0.000000568 -0.000000219 23 6 -0.000000394 -0.000000367 -0.000000238 24 6 -0.000000099 -0.000000196 -0.000000287 25 6 -0.000000169 -0.000000183 -0.000000190 26 6 0.000000205 0.000000312 0.000000101 27 6 0.000000354 0.000000485 0.000000182 28 6 0.000000502 0.000000649 0.000000236 29 6 0.000000481 0.000000649 0.000000249 30 6 0.000000365 0.000000460 0.000000138 31 6 0.000000231 0.000000273 0.000000077 32 1 -0.000000391 0.000000250 0.000000841 33 1 -0.000000128 0.000000255 0.000000571 34 1 0.000000060 0.000000084 0.000000015 35 1 0.000000130 -0.000000074 -0.000000274 36 1 -0.000000281 -0.000000721 -0.000000568 37 1 -0.000000468 -0.000000753 -0.000000385 38 1 -0.000000544 -0.000000781 -0.000000261 39 1 -0.000000013 -0.000000093 -0.000000053 40 1 0.000000046 -0.000000064 -0.000000158 41 1 0.000000358 0.000000502 0.000000214 42 1 0.000000581 0.000000775 0.000000287 43 1 0.000000360 0.000000429 0.000000115 44 1 -0.000000154 -0.000000029 0.000000140 45 1 -0.000000218 -0.000000133 0.000000127 46 1 0.000000410 0.000000144 -0.000000344 47 1 0.000000402 -0.000000029 -0.000000556 48 1 0.000000482 0.000000217 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 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 0.000000376 RMS 0.000000073 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= 1.18D-11 DEPred=-6.46D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.22145945D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48775 0.51225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.163774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928238 6.666789 2 9 0 -2.010742 10.807684 2.820761 3 9 0 2.349014 9.406358 -0.071950 4 8 0 1.087310 8.425771 4.448297 5 7 0 1.127532 11.186772 5.096726 6 7 0 2.119162 10.907670 5.972509 7 7 0 2.735343 12.581985 4.589411 8 7 0 -0.487348 7.382553 6.488939 9 7 0 3.761474 4.252742 11.999760 10 6 0 3.055884 11.767494 5.628263 11 6 0 1.517485 12.184086 4.282645 12 6 0 -0.104804 10.428548 5.106727 13 6 0 -0.056366 9.192570 4.169299 14 6 0 -1.346836 8.332255 4.367483 15 6 0 -1.354427 7.107844 3.441624 16 6 0 -1.471174 7.876920 5.798358 17 6 0 -2.190568 7.235624 8.031519 18 6 0 -0.870982 7.018642 7.765208 19 6 0 2.981976 4.723813 11.286252 20 6 0 0.123612 6.437372 8.684353 21 6 0 -0.112478 6.380342 10.061753 22 6 0 0.818386 5.817822 10.916927 23 6 0 2.013416 5.306424 10.402802 24 6 0 2.264316 5.366695 9.029861 25 6 0 1.324679 5.928394 8.182152 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168858 9.310349 1.952775 28 6 0 1.266858 9.753457 0.645388 29 6 0 0.295526 10.538319 0.050611 30 6 0 -0.817125 10.888811 0.804697 31 6 0 -0.912046 10.444213 2.109792 32 1 0 4.002404 11.814539 6.147875 33 1 0 0.888642 12.583470 3.500066 34 1 0 0.945319 8.005932 5.317356 35 1 0 -2.208104 8.961265 4.132525 36 1 0 -2.740512 7.011520 8.932597 37 1 0 -1.024854 6.794598 10.475511 38 1 0 0.629618 5.779444 11.983391 39 1 0 3.192178 4.971451 8.633062 40 1 0 1.514426 5.970832 7.116919 41 1 0 1.950851 8.701013 2.384537 42 1 0 0.412444 10.864235 -0.975666 43 1 0 -1.611960 11.500810 0.395488 44 1 0 -0.927137 11.085601 4.823356 45 1 0 -0.254339 10.104955 6.136241 46 1 0 -0.464715 6.500676 3.615408 47 1 0 -2.238551 6.494281 3.627263 48 1 0 -1.365822 7.414831 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794380 0.000000 5 N 5.468540 3.895187 5.601526 2.836407 0.000000 6 N 5.941243 5.196115 6.232355 3.089946 1.352118 7 N 7.652998 5.366711 5.653507 4.473259 2.188389 8 N 2.551934 5.244786 7.428729 2.780661 4.360983 9 N 9.344259 12.670428 13.201553 9.032714 10.132635 10 C 7.223349 5.871456 6.210238 4.053975 2.082861 11 C 6.630910 4.059553 5.231607 3.786479 1.345149 12 C 4.113039 3.000330 5.821064 2.421939 1.446947 13 C 4.043269 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875506 2.437282 3.847409 15 C 3.701007 3.808548 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266225 17 C 1.719250 6.320123 9.538664 5.000042 5.935855 18 C 2.540900 6.332728 8.802875 4.100832 5.337430 19 C 8.190256 11.558774 12.301855 8.003242 9.138875 20 C 3.985957 7.618189 9.510002 4.777721 6.036201 21 C 4.702077 8.696937 10.858529 6.093780 7.020746 22 C 6.074454 9.922227 11.660867 6.979749 7.924388 23 C 6.760553 10.195345 11.253556 6.785583 7.969801 24 C 6.291627 9.296957 9.958364 5.633296 7.115836 25 C 4.977301 7.979788 9.015304 4.498323 6.099939 26 C 5.268114 2.371569 3.619470 2.356631 3.023598 27 C 6.426091 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827868 3.614576 2.348014 4.942613 5.155191 30 C 6.912367 2.344316 3.604249 4.792626 4.721438 31 C 5.598894 1.358205 4.058528 3.679693 3.692295 32 H 8.002593 6.945600 6.871627 4.782269 3.124724 33 H 6.827781 3.467174 4.998602 4.269084 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193685 35 H 2.841846 2.273530 6.216353 3.353538 4.124200 36 H 2.455347 7.231733 10.616986 6.063108 6.863556 37 H 4.426093 8.698967 11.377750 6.591606 7.270164 38 H 6.772662 10.780004 12.705986 7.999386 8.770021 39 H 7.115433 9.742424 9.805945 5.820228 7.443027 40 H 4.917231 7.367422 8.011193 3.651122 5.606861 41 H 6.571764 4.508057 2.586576 2.254011 3.769989 42 H 8.859715 4.504208 2.586969 5.985058 6.122852 43 H 7.344888 2.553704 4.504946 5.759096 5.450236 44 H 4.190041 2.293866 6.125116 3.357583 2.075242 45 H 3.523580 3.817222 6.768096 2.732918 2.039728 46 H 4.200583 4.644565 5.473269 2.609305 5.166144 47 H 3.440305 4.394063 6.573441 3.932697 5.958969 48 H 4.593690 3.479810 4.883600 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405314 0.000000 9 N 9.127596 11.195647 7.630030 0.000000 10 C 1.317289 1.358439 5.702891 9.877516 0.000000 11 C 2.201566 1.317425 5.651708 11.291393 2.085883 12 C 2.434166 3.601575 3.366740 10.030085 3.471991 13 C 3.305459 4.411153 2.973657 10.014685 4.294754 14 C 4.606736 5.896918 2.478150 10.049323 5.724891 15 C 5.736713 6.928915 3.180161 10.371391 6.778242 16 C 4.701732 6.426039 1.299697 8.886656 5.971578 17 C 6.024718 8.043401 2.302629 7.750569 7.337489 18 C 5.222956 7.351330 1.381473 6.858664 6.522147 19 C 8.198805 10.327602 6.489940 1.156987 9.035028 20 C 5.596417 7.832366 2.467079 5.385032 6.807944 21 C 6.496062 8.747398 3.729605 4.825977 7.662620 22 C 7.214280 9.458651 4.874464 3.504821 8.268915 23 C 7.142314 9.340797 5.087481 2.591568 8.101135 24 C 6.330156 8.485274 4.253425 3.507517 7.291616 25 C 5.505172 7.692076 2.874890 4.829070 6.604128 26 C 4.049410 4.385666 4.434307 11.357784 4.680797 27 C 4.428631 4.484343 5.199635 11.543091 4.807041 28 C 5.516960 5.070733 6.545649 12.860900 5.664451 29 C 6.207330 5.543464 7.212754 13.939277 6.343552 30 C 5.943771 5.459939 6.686794 13.796029 6.248125 31 C 4.931896 4.901228 5.360136 12.569311 5.465819 32 H 2.097562 2.150169 6.317967 9.564695 1.080791 33 H 3.230396 2.144058 6.154369 12.243325 3.145152 34 H 3.198002 4.967329 1.952881 8.165273 4.324407 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896270 8.937468 3.344529 7.700270 8.193663 37 H 6.861430 9.070782 4.065385 5.629680 8.054683 38 H 8.040407 10.265456 5.831516 3.484193 9.062624 39 H 6.593073 8.630182 4.893832 3.489312 7.431930 40 H 5.103699 7.182358 2.528718 5.642978 6.180086 41 H 4.215590 4.531980 4.952703 10.747929 4.598495 42 H 7.154852 6.270296 8.285654 14.942876 7.170463 43 H 6.736190 6.136529 7.440090 14.699232 7.017252 44 H 3.260697 3.963289 4.084133 10.962290 4.120353 45 H 2.510910 4.179302 2.755025 9.206302 3.738938 46 H 5.626184 6.940560 3.005895 9.654597 6.647223 47 H 6.630826 7.919943 3.470581 10.541514 7.735749 48 H 6.094851 6.952459 4.187745 11.337947 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975925 2.527142 1.506716 2.481795 17 C 7.231251 4.806204 4.827132 3.916586 4.667184 18 C 6.671943 4.391129 4.280201 3.673765 4.351443 19 C 10.336872 8.958725 8.936013 8.923498 9.275030 20 C 7.371746 5.364799 5.292374 4.938437 5.488200 21 C 8.350946 6.398462 6.529378 6.144779 6.774792 22 C 9.221266 7.474590 7.595037 7.342054 7.890844 23 C 9.219789 7.666253 7.631690 7.541354 7.940119 24 C 8.340901 6.828329 6.606659 6.600964 6.881519 25 C 7.374077 5.634985 5.353982 5.240919 5.571473 26 C 3.312532 2.514834 1.525451 2.537102 2.999974 27 C 3.715939 3.580502 2.535355 3.621629 3.665332 28 C 4.381827 4.716009 3.805715 4.764998 4.657181 29 C 4.702324 5.073127 4.347236 5.118541 5.097987 30 C 4.384548 4.384826 3.844026 4.417015 4.640882 31 C 3.694736 3.103789 2.557414 3.121952 3.619508 32 H 3.128973 4.458040 5.221408 6.626497 7.627084 33 H 1.080455 2.865656 3.583172 4.880841 5.917538 34 H 4.342231 2.648810 1.931196 2.502542 3.100607 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155246 5.767177 5.886478 4.952468 5.664036 37 H 8.594280 6.547971 6.815904 6.306826 7.048568 38 H 10.055309 8.333191 8.554533 8.271957 8.869210 39 H 8.587946 7.285948 6.949537 7.077627 7.224044 40 H 6.829175 5.151117 4.640629 4.617632 4.799052 41 H 3.990290 3.823665 2.730554 3.865591 3.818440 42 H 5.532898 6.119875 5.430001 6.168893 6.061745 43 H 5.036893 5.061328 4.689296 5.087906 5.351955 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056028 4.216841 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434583 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306993 6.776827 27 C 4.879856 7.248542 6.572461 10.556396 7.393286 28 C 6.129544 8.535117 7.920948 11.893988 8.770883 29 C 6.575779 8.987957 8.559432 12.933102 9.559750 30 C 5.868213 8.213348 7.964284 12.739834 9.098861 31 C 4.528702 6.855401 6.612107 11.493207 7.768669 32 H 6.751819 7.928902 7.026115 8.816042 7.098780 33 H 5.744780 7.656048 7.228764 11.259705 8.076920 34 H 2.467275 4.218275 3.204008 7.109711 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821450 2.743444 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401848 39 H 6.182568 5.870458 4.631784 2.673000 3.401125 40 H 3.779627 4.020344 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804176 6.939060 42 H 7.639337 10.053451 9.635281 13.952129 10.629981 43 H 6.507181 8.765591 8.657463 13.625002 9.866909 44 H 3.397387 5.168258 5.019741 9.875349 6.133302 45 H 2.561053 3.946406 3.543883 8.121147 4.481839 46 H 2.769888 4.797995 4.201688 8.595276 5.103365 47 H 2.685929 4.466472 4.389510 9.436556 5.581865 48 H 3.436698 5.699854 5.407991 10.257106 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040458 9.082100 9.041508 7.941073 6.731898 27 C 8.716781 9.626868 9.388699 8.175426 7.089925 28 C 10.096950 11.008854 10.748981 9.515146 8.452057 29 C 10.847958 11.858891 11.725687 10.547453 9.403857 30 C 10.320654 11.430092 11.458562 10.375084 9.144392 31 C 8.965938 10.097698 10.184755 9.151930 7.891078 32 H 7.860101 8.297135 8.025961 7.273341 6.779027 33 H 9.084975 10.039361 10.092983 9.195268 8.148749 34 H 5.125502 6.013246 5.855761 4.742153 3.559092 35 H 6.797687 8.066535 8.396158 7.543698 6.170765 36 H 2.929154 4.245967 5.260104 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281454 9.077276 8.707452 7.441523 6.456922 42 H 11.924993 12.925356 12.764087 11.565593 10.443195 43 H 11.041029 12.202607 12.315036 11.278532 10.015378 44 H 7.088295 8.241841 8.554294 7.783697 6.553546 45 H 5.413179 6.510392 6.809711 6.096537 4.911488 46 H 6.457082 7.444784 7.323667 6.168454 4.938075 47 H 6.777598 7.933578 8.086914 7.122874 5.810667 48 H 7.837591 8.941644 8.944136 7.835867 6.553261 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481407 7.248884 7.254956 33 H 3.143343 3.631247 4.037475 4.053784 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308630 8.323803 9.604950 10.027239 9.208451 37 H 8.336671 9.153054 10.518465 11.155151 10.503826 38 H 10.057361 10.647598 12.031175 12.851061 12.375860 39 H 8.167585 8.218643 9.506702 10.631984 10.600611 40 H 5.917589 6.159559 7.500017 8.501786 8.334674 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319369 3.650639 4.732858 5.439514 5.223028 47 H 4.010415 4.727006 5.639299 5.963911 5.412876 48 H 2.673589 3.195733 3.931865 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953890 4.925405 0.000000 35 H 2.823181 7.125533 4.807308 3.501509 0.000000 36 H 7.853492 8.734449 8.586605 5.257773 5.208230 37 H 9.127851 8.318747 9.264412 5.652917 6.806467 38 H 11.028362 9.047171 10.877899 7.035122 8.933798 39 H 9.452451 7.325331 9.465557 5.024973 8.083099 40 H 7.139343 6.424795 7.563082 2.775597 5.630854 41 H 3.363095 5.297700 4.176861 3.177366 4.518860 42 H 3.383894 8.033414 4.818164 6.932242 6.048320 43 H 2.131928 8.044220 4.130807 6.555809 4.557425 44 H 2.788376 5.156169 2.700327 3.637924 2.575058 45 H 4.093894 4.587230 3.794584 2.552578 3.023260 46 H 4.244817 7.389566 6.232597 2.674064 3.059627 47 H 4.434444 8.579520 6.846440 3.908776 2.518378 48 H 3.076382 7.890699 5.746279 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317568 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280797 4.949933 4.294680 0.000000 40 H 4.741752 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829105 10.120238 7.382045 5.480856 42 H 11.088653 12.237533 13.922623 11.609456 9.521013 43 H 9.711312 11.140017 13.116334 11.557244 9.248382 44 H 6.064019 7.097119 9.046816 8.298520 6.114124 45 H 4.854895 5.511934 7.326704 6.668242 4.602307 46 H 5.806265 6.889206 8.469999 6.394391 4.056884 47 H 5.354071 6.961448 8.863536 7.541210 5.151362 48 H 6.693219 8.111949 9.929912 8.103404 5.716836 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491631 6.394374 6.056847 4.763876 4.403372 47 H 4.895419 6.878316 5.991854 4.922465 4.823799 48 H 3.557342 5.139905 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940463218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000014 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3538 3395. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000442 -0.000000489 2 9 0.000000101 0.000000082 -0.000000003 3 9 0.000000575 0.000000859 0.000000375 4 8 0.000000077 0.000000214 0.000000084 5 7 -0.000000187 0.000000110 0.000000515 6 7 -0.000000307 0.000000062 0.000000320 7 7 -0.000000322 0.000000455 0.000000819 8 7 0.000000008 -0.000000245 -0.000000191 9 7 -0.000000365 -0.000000489 -0.000000047 10 6 -0.000000338 0.000000187 0.000000802 11 6 -0.000000127 0.000000163 0.000000509 12 6 -0.000000147 0.000000070 0.000000236 13 6 0.000000202 0.000000112 0.000000018 14 6 0.000000124 -0.000000073 -0.000000241 15 6 0.000000433 0.000000080 -0.000000387 16 6 -0.000000035 -0.000000181 -0.000000295 17 6 -0.000000204 -0.000000525 -0.000000426 18 6 -0.000000126 -0.000000369 -0.000000423 19 6 -0.000000541 -0.000000345 -0.000000268 20 6 -0.000000187 -0.000000413 -0.000000258 21 6 -0.000000354 -0.000000581 -0.000000296 22 6 -0.000000312 -0.000000661 -0.000000285 23 6 -0.000000281 -0.000000444 -0.000000159 24 6 -0.000000145 -0.000000251 -0.000000015 25 6 -0.000000097 -0.000000240 -0.000000169 26 6 0.000000218 0.000000317 0.000000100 27 6 0.000000336 0.000000519 0.000000196 28 6 0.000000536 0.000000634 0.000000233 29 6 0.000000460 0.000000642 0.000000259 30 6 0.000000346 0.000000447 0.000000123 31 6 0.000000271 0.000000257 0.000000087 32 1 -0.000000391 0.000000273 0.000000847 33 1 -0.000000152 0.000000269 0.000000538 34 1 0.000000067 0.000000069 0.000000027 35 1 0.000000124 -0.000000082 -0.000000273 36 1 -0.000000292 -0.000000708 -0.000000551 37 1 -0.000000476 -0.000000722 -0.000000385 38 1 -0.000000556 -0.000000754 -0.000000318 39 1 -0.000000090 -0.000000095 -0.000000062 40 1 0.000000024 -0.000000075 -0.000000162 41 1 0.000000366 0.000000519 0.000000220 42 1 0.000000582 0.000000772 0.000000279 43 1 0.000000351 0.000000416 0.000000107 44 1 -0.000000154 -0.000000048 0.000000141 45 1 -0.000000235 -0.000000126 0.000000103 46 1 0.000000398 0.000000148 -0.000000344 47 1 0.000000402 -0.000000024 -0.000000556 48 1 0.000000482 0.000000217 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 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 0.000000181 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= 1.68D-11 DEPred=-1.16D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.44662125D-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= 1.62348928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 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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=-2.090339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928254 6.666796 2 9 0 -2.010742 10.807679 2.820758 3 9 0 2.349018 9.406356 -0.071948 4 8 0 1.087313 8.425774 4.448299 5 7 0 1.127530 11.186778 5.096721 6 7 0 2.119164 10.907678 5.972500 7 7 0 2.735334 12.582000 4.589406 8 7 0 -0.487348 7.382553 6.488941 9 7 0 3.761467 4.252721 11.999756 10 6 0 3.055881 11.767508 5.628255 11 6 0 1.517477 12.184095 4.282641 12 6 0 -0.104804 10.428551 5.106725 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346833 8.332255 4.367485 15 6 0 -1.354423 7.107842 3.441629 16 6 0 -1.471172 7.876924 5.798361 17 6 0 -2.190564 7.235637 8.031526 18 6 0 -0.870980 7.018647 7.765212 19 6 0 2.981971 4.723796 11.286249 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112479 6.380335 10.061754 22 6 0 0.818383 5.817809 10.916926 23 6 0 2.013413 5.306413 10.402801 24 6 0 2.264315 5.366691 9.029861 25 6 0 1.324679 5.928395 8.182153 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168861 9.310348 1.952776 28 6 0 1.266860 9.753455 0.645389 29 6 0 0.295527 10.538313 0.050609 30 6 0 -0.817124 10.888804 0.804694 31 6 0 -0.912045 10.444209 2.109790 32 1 0 4.002402 11.814557 6.147865 33 1 0 0.888630 12.583477 3.500064 34 1 0 0.945321 8.005934 5.317358 35 1 0 -2.208102 8.961264 4.132525 36 1 0 -2.740508 7.011539 8.932605 37 1 0 -1.024855 6.794589 10.475513 38 1 0 0.629614 5.779426 11.983391 39 1 0 3.192176 4.971448 8.633060 40 1 0 1.514427 5.970838 7.116920 41 1 0 1.950855 8.701015 2.384541 42 1 0 0.412445 10.864227 -0.975668 43 1 0 -1.611961 11.500800 0.395483 44 1 0 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6.320120 9.538664 5.000041 5.935852 18 C 2.540900 6.332728 8.802875 4.100832 5.337434 19 C 8.190256 11.558778 12.301855 8.003244 9.138891 20 C 3.985957 7.618190 9.510002 4.777722 6.036210 21 C 4.702076 8.696942 10.858531 6.093783 7.020760 22 C 6.074454 9.922232 11.660869 6.979752 7.924404 23 C 6.760553 10.195349 11.253557 6.785585 7.969816 24 C 6.291627 9.296958 9.958363 5.633296 7.115847 25 C 4.977301 7.979788 9.015302 4.498323 6.099947 26 C 5.268112 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912364 2.344316 3.604249 4.792625 4.721437 31 C 5.598891 1.358205 4.058528 3.679693 3.692294 32 H 8.002589 6.945599 6.871622 4.782272 3.124724 33 H 6.827770 3.467171 4.998610 4.269090 2.134750 34 H 4.145758 4.777143 5.742488 0.975546 3.193689 35 H 2.841846 2.273529 6.216353 3.353539 4.124200 36 H 2.455347 7.231729 10.616986 6.063107 6.863552 37 H 4.426093 8.698974 11.377754 6.591610 7.270178 38 H 6.772662 10.780011 12.705989 7.999390 8.770039 39 H 7.115434 9.742424 9.805942 5.820227 7.443036 40 H 4.917232 7.367419 8.011189 3.651119 5.606863 41 H 6.571764 4.508056 2.586576 2.254010 3.769987 42 H 8.859714 4.504208 2.586969 5.985058 6.122850 43 H 7.344885 2.553704 4.504946 5.759096 5.450235 44 H 4.190030 2.293868 6.125117 3.357583 2.075242 45 H 3.523572 3.817224 6.768095 2.732917 2.039728 46 H 4.200588 4.644565 5.473271 2.609306 5.166145 47 H 3.440313 4.394061 6.573442 3.932697 5.958969 48 H 4.593695 3.479809 4.883602 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405323 0.000000 9 N 9.127619 11.195674 7.630030 0.000000 10 C 1.317289 1.358439 5.702900 9.877545 0.000000 11 C 2.201565 1.317425 5.651715 11.291414 2.085883 12 C 2.434166 3.601575 3.366744 10.030095 3.471991 13 C 3.305457 4.411156 2.973659 10.014689 4.294755 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928918 3.180157 10.371383 6.778244 16 C 4.701734 6.426041 1.299698 8.886656 5.971581 17 C 6.024718 8.043398 2.302629 7.750568 7.337488 18 C 5.222963 7.351336 1.381473 6.858664 6.522154 19 C 8.198826 10.327628 6.489940 1.156987 9.035055 20 C 5.596430 7.832379 2.467079 5.385032 6.807958 21 C 6.496080 8.747415 3.729606 4.825977 7.662639 22 C 7.214301 9.458673 4.874465 3.504821 8.268939 23 C 7.142333 9.340819 5.087481 2.591568 8.101158 24 C 6.330171 8.485292 4.253424 3.507516 7.291635 25 C 5.505183 7.692090 2.874888 4.829069 6.604142 26 C 4.049406 4.385667 4.434308 11.357787 4.680796 27 C 4.428625 4.484346 5.199636 11.543093 4.807039 28 C 5.516953 5.070735 6.545649 12.860901 5.664447 29 C 6.207324 5.543464 7.212755 13.939279 6.343549 30 C 5.943767 5.459937 6.686794 13.796032 6.248122 31 C 4.931893 4.901227 5.360137 12.569314 5.465817 32 H 2.097562 2.150169 6.317978 9.564729 1.080791 33 H 3.230396 2.144058 6.154374 12.243344 3.145152 34 H 3.198006 4.967338 1.952882 8.165275 4.324414 35 H 5.089132 6.144593 3.317532 10.940724 6.149937 36 H 6.896269 8.937464 3.344529 7.700271 8.193661 37 H 6.861449 9.070800 4.065387 5.629679 8.054702 38 H 8.040431 10.265480 5.831517 3.484193 9.062650 39 H 6.593085 8.630200 4.893830 3.489312 7.431949 40 H 5.103704 7.182367 2.528715 5.642978 6.180095 41 H 4.215583 4.531984 4.952704 10.747930 4.598493 42 H 7.154846 6.270296 8.285655 14.942877 7.170459 43 H 6.736187 6.136526 7.440091 14.699236 7.017249 44 H 3.260698 3.963287 4.084135 10.962299 4.120352 45 H 2.510912 4.179301 2.755030 9.206312 3.738938 46 H 5.626183 6.940566 3.005890 9.654586 6.647226 47 H 6.630826 7.919946 3.470577 10.541504 7.735752 48 H 6.094848 6.952461 4.187742 11.337939 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231247 4.806199 4.827130 3.916586 4.667186 18 C 6.671947 4.391130 4.280202 3.673765 4.351442 19 C 10.336891 8.958734 8.936017 8.923497 9.275023 20 C 7.371755 5.364804 5.292375 4.938436 5.488196 21 C 8.350960 6.398470 6.529382 6.144780 6.774788 22 C 9.221283 7.474600 7.595042 7.342055 7.890839 23 C 9.219806 7.666261 7.631693 7.541353 7.940113 24 C 8.340914 6.828334 6.606660 6.600962 6.881512 25 C 7.374086 5.634988 5.353981 5.240917 5.571468 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381829 4.716009 3.805715 4.764998 4.657182 29 C 4.702324 5.073128 4.347236 5.118541 5.097987 30 C 4.384548 4.384827 3.844026 4.417015 4.640882 31 C 3.694735 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626499 7.627087 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342238 2.648812 1.931196 2.502542 3.100605 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155239 5.767171 5.886476 4.952468 5.664038 37 H 8.594294 6.547981 6.815909 6.306829 7.048566 38 H 10.055328 8.333202 8.554539 8.271958 8.869204 39 H 8.587959 7.285952 6.949537 7.077624 7.224037 40 H 6.829180 5.151116 4.640627 4.617628 4.799046 41 H 3.990294 3.823664 2.730554 3.865592 3.818442 42 H 5.532898 6.119875 5.430001 6.168892 6.061745 43 H 5.036891 5.061328 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056031 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879857 7.248541 6.572461 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770883 29 C 6.575779 8.987955 8.559432 12.933104 9.559751 30 C 5.868212 8.213346 7.964284 12.739837 9.098862 31 C 4.528701 6.855399 6.612107 11.493210 7.768670 32 H 6.751823 7.928903 7.026124 8.816074 7.098796 33 H 5.744778 7.656042 7.228766 11.259722 8.076927 34 H 2.467275 4.218274 3.204009 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657462 13.625005 9.866910 44 H 3.397384 5.168252 5.019740 9.875358 6.133305 45 H 2.561052 3.946402 3.543885 8.121157 4.481845 46 H 2.769888 4.797997 4.201685 8.595266 5.103360 47 H 2.685930 4.466475 4.389508 9.436546 5.581860 48 H 3.436698 5.699856 5.407989 10.257098 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082104 9.041510 7.941073 6.731897 27 C 8.716784 9.626871 9.388700 8.175425 7.089924 28 C 10.096952 11.008856 10.748982 9.515145 8.452055 29 C 10.847961 11.858894 11.725689 10.547452 9.403855 30 C 10.320658 11.430097 11.458564 10.375084 9.144391 31 C 8.965942 10.097703 10.184758 9.151930 7.891078 32 H 7.860123 8.297162 8.025989 7.273363 6.779044 33 H 9.084986 10.039375 10.092997 9.195280 8.148756 34 H 5.125505 6.013249 5.855763 4.742154 3.559091 35 H 6.797690 8.066537 8.396159 7.543697 6.170764 36 H 2.929152 4.245966 5.260104 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281456 9.077278 8.707453 7.441522 6.456921 42 H 11.924996 12.925359 12.764089 11.565592 10.443194 43 H 11.041033 12.202611 12.315039 11.278532 10.015377 44 H 7.088302 8.241850 8.554302 7.783701 6.553548 45 H 5.413188 6.510402 6.809719 6.096543 4.911491 46 H 6.457076 7.444777 7.323658 6.168446 4.938068 47 H 6.777592 7.933571 8.086905 7.122867 5.810661 48 H 7.837588 8.941639 8.944130 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481402 7.248879 7.254952 33 H 3.143347 3.631253 4.037481 4.053789 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027237 9.208448 37 H 8.336676 9.153058 10.518469 11.155156 10.503832 38 H 10.057366 10.647602 12.031179 12.851065 12.375866 39 H 8.167584 8.218641 9.506699 10.631981 10.600609 40 H 5.917585 6.159556 7.500013 8.501782 8.334670 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650642 4.732860 5.439515 5.223028 47 H 4.010415 4.727007 5.639300 5.963910 5.412875 48 H 2.673590 3.195734 3.931866 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953897 4.925412 0.000000 35 H 2.823180 7.125534 4.807305 3.501508 0.000000 36 H 7.853490 8.734448 8.586597 5.257772 5.208229 37 H 9.127857 8.318770 9.264424 5.652921 6.806471 38 H 11.028368 9.047202 10.877915 7.035126 8.933802 39 H 9.452450 7.325354 9.465568 5.024972 8.083097 40 H 7.139339 6.424806 7.563086 2.775594 5.630851 41 H 3.363095 5.297697 4.176868 3.177366 4.518861 42 H 3.383894 8.033408 4.818169 6.932242 6.048320 43 H 2.131928 8.044216 4.130807 6.555809 4.557424 44 H 2.788377 5.156168 2.700324 3.637925 2.575057 45 H 4.093895 4.587231 3.794583 2.552579 3.023262 46 H 4.244817 7.389569 6.232601 2.674061 3.059627 47 H 4.434444 8.579523 6.846441 3.908775 2.518378 48 H 3.076382 7.890699 5.746281 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741755 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829108 10.120241 7.382042 5.480853 42 H 11.088651 12.237538 13.922628 11.609454 9.521008 43 H 9.711310 11.140024 13.116340 11.557243 9.248378 44 H 6.064011 7.097128 9.046827 8.298523 6.114122 45 H 4.854889 5.511945 7.326716 6.668246 4.602306 46 H 5.806268 6.889201 8.469992 6.394382 4.056877 47 H 5.354075 6.961444 8.863529 7.541202 5.151357 48 H 6.693221 8.111948 9.929908 8.103395 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394375 6.056847 4.763875 4.403372 47 H 4.895421 6.878315 5.991853 4.922464 4.823800 48 H 3.557344 5.139905 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938284048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1621. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000093 -0.000000523 -0.000000519 2 9 0.000000131 0.000000111 0.000000009 3 9 0.000000588 0.000000844 0.000000358 4 8 0.000000068 0.000000155 0.000000112 5 7 -0.000000028 0.000000024 0.000000185 6 7 -0.000000423 0.000000305 0.000000766 7 7 -0.000000286 0.000000215 0.000000543 8 7 -0.000000001 -0.000000120 -0.000000184 9 7 -0.000000400 -0.000000425 -0.000000065 10 6 -0.000000301 0.000000088 0.000000722 11 6 -0.000000295 0.000000494 0.000000785 12 6 -0.000000174 -0.000000071 0.000000165 13 6 0.000000127 0.000000126 -0.000000007 14 6 0.000000164 -0.000000014 -0.000000223 15 6 0.000000423 0.000000091 -0.000000370 16 6 0.000000070 -0.000000202 -0.000000302 17 6 -0.000000243 -0.000000617 -0.000000445 18 6 -0.000000131 -0.000000353 -0.000000385 19 6 -0.000000382 -0.000000452 -0.000000155 20 6 -0.000000205 -0.000000431 -0.000000245 21 6 -0.000000379 -0.000000567 -0.000000310 22 6 -0.000000329 -0.000000621 -0.000000271 23 6 -0.000000326 -0.000000411 -0.000000160 24 6 -0.000000148 -0.000000260 -0.000000078 25 6 -0.000000135 -0.000000257 -0.000000199 26 6 0.000000199 0.000000301 0.000000102 27 6 0.000000342 0.000000488 0.000000184 28 6 0.000000487 0.000000646 0.000000248 29 6 0.000000495 0.000000655 0.000000249 30 6 0.000000361 0.000000460 0.000000137 31 6 0.000000247 0.000000244 0.000000080 32 1 -0.000000374 0.000000256 0.000000839 33 1 -0.000000103 0.000000252 0.000000579 34 1 0.000000059 0.000000096 -0.000000002 35 1 0.000000130 -0.000000072 -0.000000283 36 1 -0.000000288 -0.000000726 -0.000000555 37 1 -0.000000466 -0.000000702 -0.000000390 38 1 -0.000000542 -0.000000725 -0.000000298 39 1 -0.000000073 -0.000000108 -0.000000067 40 1 0.000000013 -0.000000092 -0.000000174 41 1 0.000000353 0.000000503 0.000000204 42 1 0.000000580 0.000000778 0.000000288 43 1 0.000000363 0.000000432 0.000000114 44 1 -0.000000149 -0.000000025 0.000000136 45 1 -0.000000211 -0.000000129 0.000000116 46 1 0.000000406 0.000000148 -0.000000342 47 1 0.000000398 -0.000000030 -0.000000555 48 1 0.000000482 0.000000222 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000844 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 0.000000188 RMS 0.000000050 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= 1.73D-11 DEPred=-2.09D-12 R=-8.27D+00 Trust test=-8.27D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.37387331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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0.01218 D29 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D30 0.90252 0.00000 0.00000 -0.00001 -0.00001 0.90251 D31 3.02019 -0.00000 0.00000 -0.00001 -0.00001 3.02018 D32 -1.14488 -0.00000 0.00000 -0.00001 -0.00001 -1.14490 D33 3.03231 -0.00000 0.00000 -0.00001 -0.00001 3.03230 D34 -1.13320 -0.00000 0.00000 -0.00001 -0.00001 -1.13321 D35 0.98491 -0.00000 0.00000 -0.00001 -0.00001 0.98490 D36 -1.16024 0.00000 0.00000 -0.00001 -0.00001 -1.16025 D37 0.95743 -0.00000 0.00000 -0.00001 -0.00001 0.95743 D38 3.07554 0.00000 0.00000 -0.00001 -0.00001 3.07553 D39 -1.04444 0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08536 -0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13282 0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12509 -0.00000 0.00000 -0.00000 -0.00000 3.12509 D43 -1.02829 -0.00000 0.00000 -0.00000 -0.00000 -1.02829 D44 1.03672 0.00000 0.00000 -0.00000 -0.00000 1.03672 D45 1.01570 0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13768 0.00000 0.00000 -0.00000 -0.00000 -3.13768 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0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00065 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12432 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 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 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.963571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973915 7.928191 6.666768 2 9 0 -2.010743 10.807691 2.820771 3 9 0 2.349007 9.406376 -0.071955 4 8 0 1.087306 8.425765 4.448290 5 7 0 1.127533 11.186756 5.096740 6 7 0 2.119149 10.907652 5.972537 7 7 0 2.735360 12.581955 4.589439 8 7 0 -0.487348 7.382549 6.488931 9 7 0 3.761488 4.252798 11.999774 10 6 0 3.055882 11.767465 5.628299 11 6 0 1.517502 12.184065 4.282661 12 6 0 -0.104808 10.428540 5.106729 13 6 0 -0.056370 9.192566 4.169296 14 6 0 -1.346839 8.332248 4.367475 15 6 0 -1.354429 7.107844 3.441606 16 6 0 -1.471177 7.876904 5.798346 17 6 0 -2.190575 7.235583 8.031500 18 6 0 -0.870984 7.018627 7.765196 19 6 0 2.981987 4.723855 11.286260 20 6 0 0.123614 6.437371 8.684346 21 6 0 -0.112455 6.380398 10.061751 22 6 0 0.818412 5.817891 10.916930 23 6 0 2.013423 5.306451 10.402805 24 6 0 2.264303 5.366667 9.029858 25 6 0 1.324662 5.928352 8.182143 26 6 0 0.058717 9.653793 2.719804 27 6 0 1.168852 9.310354 1.952770 28 6 0 1.266852 9.753472 0.645387 29 6 0 0.295522 10.538341 0.050616 30 6 0 -0.817127 10.888830 0.804706 31 6 0 -0.912049 10.444222 2.109797 32 1 0 4.002396 11.814506 6.147922 33 1 0 0.888671 12.583450 3.500072 34 1 0 0.945316 8.005927 5.317350 35 1 0 -2.208107 8.961260 4.132520 36 1 0 -2.740520 7.011462 8.932573 37 1 0 -1.024816 6.794690 10.475507 38 1 0 0.629663 5.779558 11.983400 39 1 0 3.192150 4.971389 8.633058 40 1 0 1.514391 5.970749 7.116905 41 1 0 1.950844 8.701013 2.384528 42 1 0 0.412440 10.864264 -0.975658 43 1 0 -1.611961 11.500834 0.395501 44 1 0 -0.927136 11.085597 4.823358 45 1 0 -0.254349 10.104942 6.136242 46 1 0 -0.464718 6.500674 3.615387 47 1 0 -2.238555 6.494281 3.627239 48 1 0 -1.365823 7.414840 2.394483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900093 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654325 4.233237 4.794382 0.000000 5 N 5.468556 3.895189 5.601531 2.836402 0.000000 6 N 5.941249 5.196117 6.232379 3.089950 1.352118 7 N 7.653015 5.366721 5.653509 4.473246 2.188389 8 N 2.551934 5.244781 7.428728 2.780656 4.360966 9 N 9.344256 12.670413 13.201557 9.032708 10.132590 10 C 7.223357 5.871462 6.210258 4.053970 2.082861 11 C 6.630931 4.059562 5.231600 3.786466 1.345149 12 C 4.113056 3.000325 5.821065 2.421939 1.446947 13 C 4.043275 2.871711 4.880549 1.404926 2.497713 14 C 2.845591 2.993473 5.875505 2.437281 3.847409 15 C 3.700996 3.808550 5.598553 2.951677 5.053427 16 C 1.736377 4.212671 7.168928 2.944442 4.266224 17 C 1.719250 6.320126 9.538665 5.000043 5.935859 18 C 2.540899 6.332724 8.802875 4.100829 5.337417 19 C 8.190253 11.558760 12.301858 8.003236 9.138832 20 C 3.985956 7.618181 9.510003 4.777717 6.036176 21 C 4.702077 8.696908 10.858514 6.093759 7.020683 22 C 6.074454 9.922198 11.660855 6.979729 7.924323 23 C 6.760550 10.195332 11.253559 6.785577 7.969763 24 C 6.291623 9.296963 9.958384 5.633308 7.115834 25 C 4.977296 7.979799 9.015324 4.498340 6.099950 26 C 5.268119 2.371569 3.619470 2.356631 3.023601 27 C 6.426092 3.620119 2.345527 2.648918 3.661575 28 C 7.587673 4.072628 1.343918 4.032011 4.678488 29 C 7.827871 3.614577 2.348014 4.942614 5.155196 30 C 6.912372 2.344317 3.604249 4.792626 4.721442 31 C 5.598900 1.358205 4.058528 3.679693 3.692299 32 H 8.002597 6.945607 6.871656 4.782266 3.124723 33 H 6.827808 3.467185 4.998575 4.269065 2.134750 34 H 4.145762 4.777141 5.742492 0.975546 3.193673 35 H 2.841849 2.273531 6.216351 3.353538 4.124202 36 H 2.455349 7.231739 10.616987 6.063110 6.863565 37 H 4.426094 8.698920 11.377721 6.591571 7.270075 38 H 6.772663 10.779965 12.705964 7.999358 8.769935 39 H 7.115429 9.742443 9.805980 5.820254 7.443048 40 H 4.917224 7.367452 8.011231 3.651165 5.606911 41 H 6.571764 4.508056 2.586576 2.254013 3.769993 42 H 8.859718 4.504208 2.586970 5.985060 6.122857 43 H 7.344895 2.553705 4.504946 5.759097 5.450240 44 H 4.190069 2.293859 6.125111 3.357583 2.075243 45 H 3.523597 3.817214 6.768099 2.732921 2.039727 46 H 4.200571 4.644567 5.473266 2.609306 5.166142 47 H 3.440289 4.394064 6.573435 3.932697 5.958968 48 H 4.593682 3.479811 4.883594 3.355285 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414390 6.405290 0.000000 9 N 9.127538 11.195573 7.630029 0.000000 10 C 1.317288 1.358439 5.702864 9.877439 0.000000 11 C 2.201566 1.317425 5.651691 11.291338 2.085883 12 C 2.434165 3.601576 3.366731 10.030060 3.471991 13 C 3.305463 4.411150 2.973653 10.014676 4.294754 14 C 4.606734 5.896917 2.478151 10.049324 5.724888 15 C 5.736715 6.928910 3.180170 10.371410 6.778240 16 C 4.701725 6.426035 1.299698 8.886655 5.971570 17 C 6.024711 8.043402 2.302629 7.750565 7.337482 18 C 5.222933 7.351311 1.381473 6.858663 6.522122 19 C 8.198749 10.327535 6.489939 1.156987 9.034956 20 C 5.596381 7.832330 2.467079 5.385031 6.807902 21 C 6.495980 8.747318 3.729597 4.825977 7.662530 22 C 7.214195 9.458563 4.874458 3.504820 8.268817 23 C 7.142262 9.340738 5.087480 2.591568 8.101070 24 C 6.330150 8.485258 4.253431 3.507516 7.291600 25 C 5.505179 7.692076 2.874898 4.829069 6.604127 26 C 4.049422 4.385669 4.434304 11.357777 4.680807 27 C 4.428651 4.484344 5.199633 11.543090 4.807056 28 C 5.516980 5.070738 6.545648 12.860899 5.664469 29 C 6.207347 5.543472 7.212753 13.939273 6.343570 30 C 5.943783 5.459950 6.686791 13.796021 6.248140 31 C 4.931905 4.901237 5.360133 12.569301 5.465830 32 H 2.097562 2.150169 6.317938 9.564604 1.080791 33 H 3.230396 2.144058 6.154354 12.243275 3.145152 34 H 3.197993 4.967308 1.952877 8.165267 4.324390 35 H 5.089131 6.144598 3.317531 10.940721 6.149937 36 H 6.896266 8.937476 3.344529 7.700264 8.193661 37 H 6.861319 9.070676 4.065371 5.629681 8.054565 38 H 8.040298 10.265341 5.831508 3.484192 9.062499 39 H 6.593096 8.630192 4.893840 3.489312 7.431944 40 H 5.103755 7.182402 2.528733 5.642979 6.180134 41 H 4.215613 4.531976 4.952702 10.747931 4.598509 42 H 7.154870 6.270305 8.285653 14.942873 7.170482 43 H 6.736199 6.136542 7.440088 14.699222 7.017266 44 H 3.260695 3.963292 4.084129 10.962267 4.120353 45 H 2.510904 4.179301 2.755014 9.206278 3.738933 46 H 5.626187 6.940552 3.005906 9.654621 6.647220 47 H 6.630826 7.919939 3.470595 10.541542 7.735747 48 H 6.094853 6.952454 4.187752 11.337965 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528409 0.000000 13 C 3.382158 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892655 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975927 2.527143 1.506716 2.481796 17 C 7.231259 4.806212 4.827135 3.916586 4.667182 18 C 6.671931 4.391124 4.280199 3.673765 4.351449 19 C 10.336820 8.958701 8.936004 8.923499 9.275048 20 C 7.371719 5.364787 5.292369 4.938438 5.488211 21 C 8.350880 6.398418 6.529354 6.144771 6.774806 22 C 9.221195 7.474547 7.595015 7.342049 7.890861 23 C 9.219744 7.666232 7.631682 7.541354 7.940135 24 C 8.340894 6.828336 6.606670 6.600972 6.881532 25 C 7.374083 5.635002 5.353997 5.240928 5.571483 26 C 3.312530 2.514833 1.525451 2.537101 2.999972 27 C 3.715934 3.580504 2.535355 3.621628 3.665328 28 C 4.381823 4.716009 3.805715 4.764997 4.657177 29 C 4.702324 5.073125 4.347236 5.118541 5.097986 30 C 4.384553 4.384823 3.844025 4.417016 4.640882 31 C 3.694741 3.103786 2.557414 3.121952 3.619507 32 H 3.128973 4.458039 5.221410 6.626495 7.627083 33 H 1.080455 2.865657 3.583163 4.880841 5.917531 34 H 4.342214 2.648807 1.931196 2.502544 3.100612 35 H 4.928405 2.743330 2.164446 1.092082 2.154363 36 H 8.155259 5.767189 5.886483 4.952469 5.664032 37 H 8.594189 6.547904 6.815864 6.306810 7.048580 38 H 10.055215 8.333131 8.554501 8.271947 8.869228 39 H 8.587962 7.285974 6.949560 7.077640 7.224056 40 H 6.829220 5.151166 4.640667 4.617649 4.799056 41 H 3.990281 3.823668 2.730555 3.865589 3.818433 42 H 5.532898 6.119873 5.430001 6.168893 6.061744 43 H 5.036900 5.061324 4.689295 5.087907 5.351956 44 H 2.734088 1.090068 2.183942 2.822217 4.232533 45 H 3.301208 1.089483 2.177270 2.732126 4.177778 46 H 6.056021 4.216843 2.778460 2.167588 1.091073 47 H 6.849174 4.713826 3.512335 2.172839 1.092061 48 H 5.884241 4.246036 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718292 3.028505 2.501373 3.717409 1.398649 22 C 5.973412 4.403358 3.772168 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540557 4.933103 3.762760 2.453494 2.418333 25 C 4.158853 3.753457 2.486645 3.719286 1.397793 26 C 3.869797 6.254691 5.767531 10.306986 6.776823 27 C 4.879855 7.248543 6.572460 10.556395 7.393285 28 C 6.129544 8.535118 7.920947 11.893987 8.770883 29 C 6.575779 8.987958 8.559431 12.933099 9.559748 30 C 5.868213 8.213351 7.964283 12.739826 9.098857 31 C 4.528702 6.855404 6.612104 11.493198 7.768664 32 H 6.751809 7.928890 7.026085 8.815956 7.098731 33 H 5.744782 7.656062 7.228757 11.259659 8.076899 34 H 2.467275 4.218276 3.204006 7.109705 3.804237 35 H 2.119876 4.263838 4.331057 9.801463 5.703162 36 H 3.490501 1.079167 2.204084 6.596975 2.931631 37 H 4.821437 2.743456 2.723894 4.582592 2.157505 38 H 6.860560 5.068655 4.645479 2.670944 3.401847 39 H 6.182574 5.870449 4.631783 2.672999 3.401124 40 H 3.779635 4.020332 2.684836 4.592614 2.146828 41 H 4.903422 7.154519 6.304342 9.804177 6.939060 42 H 7.639337 10.053453 9.635281 13.952127 10.629980 43 H 6.507183 8.765594 8.657461 13.624993 9.866905 44 H 3.397396 5.168275 5.019742 9.875329 6.133295 45 H 2.561054 3.946415 3.543878 8.121124 4.481826 46 H 2.769888 4.797992 4.201695 8.595299 5.103380 47 H 2.685931 4.466469 4.389519 9.436582 5.581882 48 H 3.436698 5.699852 5.407995 10.257123 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040435 9.082079 9.041502 7.941085 6.731914 27 C 8.716763 9.626852 9.388697 8.175442 7.089944 28 C 10.096932 11.008838 10.748980 9.515163 8.452075 29 C 10.847938 11.858872 11.725684 10.547468 9.403874 30 C 10.320631 11.430070 11.458555 10.375096 9.144407 31 C 8.965913 10.097675 10.184746 9.151941 7.891093 32 H 7.860000 8.297024 8.025885 7.273318 6.779022 33 H 9.084918 10.039299 10.092943 9.195263 8.148755 34 H 5.125482 6.013227 5.855756 4.742165 3.559109 35 H 6.797675 8.066524 8.396156 7.543704 6.170773 36 H 2.929165 4.245972 5.260097 5.269067 4.273404 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281438 9.077263 8.707453 7.441541 6.456942 42 H 11.924973 12.925338 12.764085 11.565610 10.443213 43 H 11.041004 12.202583 12.315028 11.278543 10.015393 44 H 7.088256 8.241802 8.554277 7.783707 6.553565 45 H 5.413131 6.510346 6.809689 6.096546 4.911506 46 H 6.457102 7.444807 7.323688 6.168470 4.938086 47 H 6.777626 7.933609 8.086938 7.122888 5.810675 48 H 7.837602 8.941658 8.944151 7.835881 6.553271 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654492 5.647924 6.481432 7.248907 7.254974 33 H 3.143332 3.631225 4.037452 4.053769 3.611992 34 H 3.201369 3.615508 4.998454 5.879953 5.637491 35 H 2.759322 4.034480 4.986285 5.041555 4.089584 36 H 7.308634 8.323806 9.604952 10.027242 9.208455 37 H 8.336632 9.153021 10.518431 11.155114 10.503786 38 H 10.057330 10.647572 12.031149 12.851031 12.375826 39 H 8.167611 8.218673 9.506733 10.632013 10.600637 40 H 5.917626 6.159598 7.500054 8.501822 8.334708 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728903 3.973025 4.903426 4.957161 4.024970 45 H 3.460288 4.489800 5.708509 6.125768 5.418162 46 H 3.319369 3.650636 4.732856 5.439514 5.223029 47 H 4.010412 4.727000 5.639295 5.963908 5.412874 48 H 2.673585 3.195725 3.931858 4.243823 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506604 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953874 4.925386 0.000000 35 H 2.823181 7.125532 4.807316 3.501509 0.000000 36 H 7.853497 8.734440 8.586626 5.257774 5.208233 37 H 9.127809 8.318618 9.264333 5.652884 6.806445 38 H 11.028327 9.047030 10.877817 7.035096 8.933783 39 H 9.452474 7.325343 9.465570 5.024997 8.083111 40 H 7.139377 6.424842 7.563122 2.775642 5.630871 41 H 3.363095 5.297720 4.176837 3.177370 4.518859 42 H 3.383894 8.033439 4.818149 6.932244 6.048320 43 H 2.131928 8.044237 4.130809 6.555810 4.557426 44 H 2.788369 5.156168 2.700334 3.637922 2.575064 45 H 4.093890 4.587225 3.794587 2.552576 3.023256 46 H 4.244818 7.389564 6.232585 2.674072 3.059627 47 H 4.434443 8.579517 6.846436 3.908783 2.518377 48 H 3.076380 7.890700 5.746268 3.772784 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317601 0.000000 38 H 4.709911 2.457953 0.000000 39 H 6.280778 4.949934 4.294679 0.000000 40 H 4.741730 4.290298 4.949957 2.472309 0.000000 41 H 8.230455 8.829075 10.120216 7.382077 5.480897 42 H 11.088656 12.237497 13.922594 11.609487 9.521049 43 H 9.711318 11.139975 13.116298 11.557269 9.248415 44 H 6.064041 7.097057 9.046761 8.298546 6.114171 45 H 4.854908 5.511861 7.326642 6.668269 4.602357 46 H 5.806259 6.889224 8.470025 6.394405 4.056886 47 H 5.354066 6.961479 8.863573 7.541219 5.151355 48 H 6.693216 8.111956 9.929927 8.103418 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955841 4.499703 0.000000 45 H 4.572664 7.183335 6.061991 1.771438 0.000000 46 H 3.491626 6.394374 6.056850 4.763879 4.403375 47 H 4.895412 6.878313 5.991854 4.922469 4.823799 48 H 3.557333 5.139902 4.555421 4.423386 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724200 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4946346996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000077 -0.000004 -0.000005 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3046 2477. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000178 -0.000000404 -0.000000450 2 9 0.000000013 0.000000081 -0.000000105 3 9 0.000000616 0.000000831 0.000000328 4 8 0.000000278 0.000000272 -0.000000002 5 7 -0.000000609 0.000000423 0.000000807 6 7 0.000000048 -0.000000219 -0.000000040 7 7 -0.000000356 0.000000541 0.000001019 8 7 -0.000000107 -0.000000259 -0.000000384 9 7 -0.000000406 -0.000000475 -0.000000109 10 6 -0.000000269 0.000000390 0.000000970 11 6 -0.000000129 -0.000000342 0.000000206 12 6 -0.000000014 0.000000243 0.000000179 13 6 0.000000028 0.000000037 0.000000257 14 6 0.000000199 0.000000019 -0.000000222 15 6 0.000000203 0.000000018 -0.000000398 16 6 -0.000000107 -0.000000193 -0.000000243 17 6 -0.000000144 -0.000000319 -0.000000499 18 6 -0.000000116 -0.000000527 -0.000000257 19 6 -0.000000470 -0.000000398 -0.000000155 20 6 -0.000000227 -0.000000333 -0.000000362 21 6 -0.000000371 -0.000000659 -0.000000209 22 6 -0.000000606 -0.000000539 -0.000000286 23 6 -0.000000118 -0.000000536 -0.000000092 24 6 -0.000000206 -0.000000180 -0.000000209 25 6 0.000000113 -0.000000213 -0.000000228 26 6 0.000000334 0.000000287 0.000000061 27 6 0.000000398 0.000000462 0.000000229 28 6 0.000000481 0.000000697 0.000000310 29 6 0.000000434 0.000000598 0.000000167 30 6 0.000000348 0.000000441 0.000000185 31 6 0.000000279 0.000000396 -0.000000014 32 1 -0.000000375 0.000000285 0.000000860 33 1 -0.000000132 0.000000342 0.000000544 34 1 0.000000111 0.000000059 -0.000000009 35 1 0.000000088 -0.000000092 -0.000000191 36 1 -0.000000309 -0.000000661 -0.000000599 37 1 -0.000000442 -0.000000801 -0.000000330 38 1 -0.000000593 -0.000000778 -0.000000270 39 1 -0.000000012 -0.000000101 -0.000000095 40 1 0.000000078 -0.000000092 -0.000000099 41 1 0.000000379 0.000000536 0.000000282 42 1 0.000000589 0.000000765 0.000000304 43 1 0.000000319 0.000000415 0.000000135 44 1 -0.000000150 -0.000000132 0.000000198 45 1 -0.000000330 -0.000000138 0.000000105 46 1 0.000000472 0.000000134 -0.000000334 47 1 0.000000479 -0.000000015 -0.000000580 48 1 0.000000489 0.000000136 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001019 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 0.000000334 RMS 0.000000085 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= 2.64D-11 DEPred=-2.96D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.70209360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.31209 0.68791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 -0.00000 0.00000 0.00000 1.93346 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 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0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.958384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973913 7.928215 6.666780 2 9 0 -2.010741 10.807692 2.820766 3 9 0 2.349008 9.406359 -0.071953 4 8 0 1.087306 8.425766 4.448293 5 7 0 1.127537 11.186762 5.096731 6 7 0 2.119162 10.907656 5.972518 7 7 0 2.735359 12.581964 4.589419 8 7 0 -0.487351 7.382554 6.488937 9 7 0 3.761484 4.252776 11.999766 10 6 0 3.055891 11.767472 5.628274 11 6 0 1.517499 12.184071 4.282650 12 6 0 -0.104803 10.428545 5.106728 13 6 0 -0.056369 9.192568 4.169298 14 6 0 -1.346840 8.332255 4.367481 15 6 0 -1.354435 7.107847 3.441617 16 6 0 -1.471178 7.876915 5.798355 17 6 0 -2.190574 7.235603 8.031511 18 6 0 -0.870985 7.018635 7.765203 19 6 0 2.981984 4.723839 11.286256 20 6 0 0.123611 6.437372 8.684350 21 6 0 -0.112479 6.380345 10.061750 22 6 0 0.818388 5.817833 10.916926 23 6 0 2.013421 5.306441 10.402804 24 6 0 2.264322 5.366710 9.029863 25 6 0 1.324681 5.928400 8.182151 26 6 0 0.058718 9.653790 2.719805 27 6 0 1.168853 9.310348 1.952773 28 6 0 1.266853 9.753460 0.645387 29 6 0 0.295524 10.538327 0.050613 30 6 0 -0.817125 10.888821 0.804701 31 6 0 -0.912047 10.444219 2.109795 32 1 0 4.002409 11.814514 6.147889 33 1 0 0.888661 12.583458 3.500067 34 1 0 0.945316 8.005928 5.317353 35 1 0 -2.208107 8.961268 4.132526 36 1 0 -2.740519 7.011491 8.932586 37 1 0 -1.024857 6.794597 10.475506 38 1 0 0.629620 5.779458 11.983391 39 1 0 3.192186 4.971470 8.633065 40 1 0 1.514429 5.970837 7.116918 41 1 0 1.950845 8.701008 2.384533 42 1 0 0.412443 10.864246 -0.975663 43 1 0 -1.611958 11.500824 0.395494 44 1 0 -0.927133 11.085601 4.823358 45 1 0 -0.254342 10.104950 6.136242 46 1 0 -0.464724 6.500677 3.615398 47 1 0 -2.238560 6.494285 3.627256 48 1 0 -1.365832 7.414838 2.394492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900093 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233239 4.794380 0.000000 5 N 5.468552 3.895189 5.601528 2.836404 0.000000 6 N 5.941252 5.196117 6.232363 3.089946 1.352118 7 N 7.653011 5.366715 5.653505 4.473251 2.188389 8 N 2.551934 5.244784 7.428727 2.780658 4.360974 9 N 9.344258 12.670420 13.201549 9.032708 10.132607 10 C 7.223359 5.871459 6.210244 4.053972 2.082861 11 C 6.630925 4.059556 5.231602 3.786472 1.345149 12 C 4.113052 3.000329 5.821065 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875506 2.437282 3.847409 15 C 3.700999 3.808549 5.598555 2.951678 5.053427 16 C 1.736377 4.212673 7.168928 2.944443 4.266225 17 C 1.719250 6.320128 9.538664 5.000043 5.935861 18 C 2.540900 6.332729 8.802874 4.100831 5.337426 19 C 8.190256 11.558766 12.301852 8.003237 9.138849 20 C 3.985957 7.618186 9.510001 4.777719 6.036189 21 C 4.702077 8.696933 10.858527 6.093778 7.020733 22 C 6.074454 9.922220 11.660865 6.979745 7.924370 23 C 6.760553 10.195339 11.253554 6.785579 7.969779 24 C 6.291627 9.296952 9.958363 5.633291 7.115814 25 C 4.977301 7.979786 9.015302 4.498320 6.099922 26 C 5.268118 2.371569 3.619470 2.356631 3.023599 27 C 6.426092 3.620120 2.345527 2.648916 3.661572 28 C 7.587673 4.072628 1.343918 4.032009 4.678485 29 C 7.827871 3.614576 2.348014 4.942613 5.155193 30 C 6.912372 2.344316 3.604249 4.792625 4.721440 31 C 5.598900 1.358205 4.058528 3.679693 3.692297 32 H 8.002601 6.945604 6.871636 4.782266 3.124724 33 H 6.827798 3.467178 4.998589 4.269075 2.134750 34 H 4.145762 4.777143 5.742489 0.975546 3.193678 35 H 2.841848 2.273532 6.216353 3.353538 4.124201 36 H 2.455347 7.231739 10.616986 6.063110 6.863565 37 H 4.426093 8.698962 11.377748 6.591604 7.270154 38 H 6.772662 10.779997 12.705983 7.999382 8.770002 39 H 7.115433 9.742420 9.805943 5.820223 7.443003 40 H 4.917231 7.367422 8.011192 3.651119 5.606845 41 H 6.571764 4.508056 2.586576 2.254010 3.769990 42 H 8.859718 4.504208 2.586969 5.985058 6.122854 43 H 7.344895 2.553704 4.504946 5.759096 5.450238 44 H 4.190060 2.293865 6.125114 3.357583 2.075243 45 H 3.523593 3.817220 6.768098 2.732920 2.039728 46 H 4.200575 4.644565 5.473264 2.609306 5.166143 47 H 3.440292 4.394064 6.573439 3.932697 5.958968 48 H 4.593683 3.479809 4.883599 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414401 6.405301 0.000000 9 N 9.127561 11.195604 7.630029 0.000000 10 C 1.317288 1.358439 5.702877 9.877471 0.000000 11 C 2.201565 1.317425 5.651698 11.291360 2.085883 12 C 2.434165 3.601575 3.366735 10.030068 3.471991 13 C 3.305460 4.411150 2.973654 10.014678 4.294753 14 C 4.606734 5.896917 2.478150 10.049323 5.724889 15 C 5.736713 6.928911 3.180166 10.371402 6.778241 16 C 4.701730 6.426037 1.299697 8.886656 5.971575 17 C 6.024720 8.043406 2.302629 7.750568 7.337491 18 C 5.222948 7.351323 1.381473 6.858664 6.522137 19 C 8.198772 10.327564 6.489940 1.156987 9.034987 20 C 5.596400 7.832349 2.467080 5.385032 6.807924 21 C 6.496043 8.747380 3.729604 4.825977 7.662598 22 C 7.214255 9.458625 4.874463 3.504820 8.268886 23 C 7.142284 9.340764 5.087481 2.591568 8.101099 24 C 6.330127 8.485241 4.253426 3.507516 7.291581 25 C 5.505149 7.692051 2.874891 4.829069 6.604100 26 C 4.049414 4.385666 4.434305 11.357778 4.680800 27 C 4.428638 4.484341 5.199633 11.543086 4.807045 28 C 5.516966 5.070732 6.545647 12.860895 5.664456 29 C 6.207336 5.543465 7.212753 13.939271 6.343557 30 C 5.943775 5.459941 6.686792 13.796022 6.248130 31 C 4.931899 4.901230 5.360135 12.569304 5.465823 32 H 2.097562 2.150169 6.317952 9.564643 1.080792 33 H 3.230396 2.144058 6.154360 12.243295 3.145152 34 H 3.197996 4.967317 1.952879 8.165268 4.324397 35 H 5.089131 6.144594 3.317531 10.940722 6.149936 36 H 6.896275 8.937478 3.344529 7.700270 8.193669 37 H 6.861415 9.070769 4.065383 5.629680 8.054666 38 H 8.040382 10.265430 5.831515 3.484193 9.062594 39 H 6.593041 8.630144 4.893833 3.489312 7.431891 40 H 5.103679 7.182334 2.528720 5.642978 6.180061 41 H 4.215597 4.531975 4.952701 10.747925 4.598498 42 H 7.154858 6.270297 8.285653 14.942870 7.170468 43 H 6.736193 6.136532 7.440089 14.699225 7.017257 44 H 3.260697 3.963290 4.084130 10.962275 4.120353 45 H 2.510909 4.179302 2.755018 9.206286 3.738937 46 H 5.626183 6.940554 3.005902 9.654612 6.647220 47 H 6.630825 7.919940 3.470588 10.541529 7.735747 48 H 6.094852 6.952457 4.187750 11.337958 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382159 1.552018 0.000000 14 C 4.800846 2.546286 1.563563 0.000000 15 C 5.892656 3.919338 2.561358 1.535075 0.000000 16 C 5.457210 2.975927 2.527143 1.506716 2.481795 17 C 7.231259 4.806211 4.827135 3.916586 4.667181 18 C 6.671939 4.391128 4.280201 3.673765 4.351446 19 C 10.336841 8.958710 8.936007 8.923498 9.275041 20 C 7.371732 5.364793 5.292371 4.938437 5.488206 21 C 8.350932 6.398454 6.529375 6.144778 6.774797 22 C 9.221246 7.474580 7.595032 7.342054 7.890851 23 C 9.219763 7.666240 7.631685 7.541354 7.940129 24 C 8.340875 6.828317 6.606655 6.600966 6.881530 25 C 7.374057 5.634976 5.353978 5.240921 5.571483 26 C 3.312529 2.514833 1.525451 2.537102 2.999973 27 C 3.715934 3.580503 2.535355 3.621628 3.665330 28 C 4.381823 4.716010 3.805715 4.764997 4.657179 29 C 4.702322 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384825 3.844026 4.417016 4.640882 31 C 3.694736 3.103788 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221408 6.626496 7.627083 33 H 1.080455 2.865656 3.583167 4.880840 5.917534 34 H 4.342221 2.648808 1.931196 2.502544 3.100611 35 H 4.928401 2.743329 2.164446 1.092082 2.154363 36 H 8.155257 5.767186 5.886482 4.952468 5.664031 37 H 8.594270 6.547965 6.815900 6.306824 7.048570 38 H 10.055288 8.333179 8.554528 8.271955 8.869216 39 H 8.587917 7.285935 6.949532 7.077629 7.224057 40 H 6.829156 5.151110 4.640627 4.617635 4.799063 41 H 3.990284 3.823666 2.730554 3.865590 3.818437 42 H 5.532896 6.119874 5.430001 6.168893 6.061744 43 H 5.036894 5.061326 4.689296 5.087907 5.351955 44 H 2.734086 1.090068 2.183941 2.822214 4.232532 45 H 3.301207 1.089483 2.177270 2.732127 4.177779 46 H 6.056022 4.216842 2.778459 2.167588 1.091073 47 H 6.849174 4.713826 3.512335 2.172839 1.092061 48 H 5.884243 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540554 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767533 10.306987 6.776825 27 C 4.879856 7.248543 6.572460 10.556392 7.393284 28 C 6.129544 8.535117 7.920947 11.893983 8.770881 29 C 6.575780 8.987958 8.559432 12.933097 9.559749 30 C 5.868214 8.213351 7.964285 12.739828 9.098859 31 C 4.528703 6.855404 6.612107 11.493200 7.768667 32 H 6.751816 7.928902 7.026103 8.815994 7.098757 33 H 5.744781 7.656058 7.228762 11.259678 8.076909 34 H 2.467276 4.218277 3.204008 7.109706 3.804239 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821448 2.743446 2.723896 4.582590 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870457 4.631784 2.673000 3.401125 40 H 3.779629 4.020343 2.684838 4.592614 2.146828 41 H 4.903422 7.154517 6.304341 9.804172 6.939058 42 H 7.639338 10.053453 9.635281 13.952125 10.629980 43 H 6.507183 8.765595 8.657463 13.624996 9.866908 44 H 3.397392 5.168270 5.019743 9.875336 6.133299 45 H 2.561054 3.946415 3.543883 8.121133 4.481833 46 H 2.769888 4.797992 4.201692 8.595290 5.103374 47 H 2.685929 4.466466 4.389512 9.436570 5.581872 48 H 3.436698 5.699851 5.407993 10.257116 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040454 9.082095 9.041503 7.941069 6.731896 27 C 8.716779 9.626865 9.388695 8.175423 7.089923 28 C 10.096947 11.008850 10.748978 9.515143 8.452055 29 C 10.847955 11.858887 11.725684 10.547451 9.403856 30 C 10.320650 11.430088 11.458557 10.375081 9.144390 31 C 8.965934 10.097693 10.184750 9.151926 7.891076 32 H 7.860076 8.297101 8.025920 7.273300 6.778996 33 H 9.084964 10.039344 10.092960 9.195246 8.148732 34 H 5.125500 6.013242 5.855757 4.742149 3.559088 35 H 6.797685 8.066532 8.396157 7.543698 6.170766 36 H 2.929156 4.245968 5.260103 5.269080 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281451 9.077273 8.707449 7.441520 6.456920 42 H 11.924990 12.925352 12.764084 11.565591 10.443194 43 H 11.041025 12.202601 12.315031 11.278529 10.015377 44 H 7.088289 8.241832 8.554284 7.783687 6.553540 45 H 5.413170 6.510381 6.809698 6.096526 4.911479 46 H 6.457090 7.444794 7.323680 6.168469 4.938087 47 H 6.777605 7.933588 8.086926 7.122889 5.810679 48 H 7.837596 8.941651 8.944146 7.835878 6.553270 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647910 6.481414 7.248891 7.254962 33 H 3.143337 3.631236 4.037464 4.053776 3.611993 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034481 4.986287 5.041557 4.089585 36 H 7.308633 8.323804 9.604951 10.027241 9.208455 37 H 8.336667 9.153051 10.518462 11.155147 10.503822 38 H 10.057356 10.647594 12.031171 12.851056 12.375854 39 H 8.167582 8.218640 9.506699 10.631981 10.600608 40 H 5.917588 6.159558 7.500016 8.501786 8.334674 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903429 4.957166 4.024975 45 H 3.460288 4.489799 5.708508 6.125769 5.418165 46 H 3.319367 3.650636 4.732855 5.439511 5.223026 47 H 4.010414 4.727004 5.639298 5.963910 5.412877 48 H 2.673589 3.195731 3.931863 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506596 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953880 4.925395 0.000000 35 H 2.823182 7.125532 4.807310 3.501509 0.000000 36 H 7.853497 8.734452 8.586619 5.257774 5.208231 37 H 9.127847 8.318728 9.264406 5.652915 6.806463 38 H 11.028356 9.047137 10.877882 7.035118 8.933795 39 H 9.452447 7.325286 9.465530 5.024968 8.083100 40 H 7.139343 6.424766 7.563065 2.775594 5.630857 41 H 3.363095 5.297705 4.176849 3.177367 4.518860 42 H 3.383894 8.033421 4.818156 6.932242 6.048322 43 H 2.131928 8.044226 4.130806 6.555810 4.557427 44 H 2.788373 5.156169 2.700330 3.637923 2.575060 45 H 4.093893 4.587229 3.794585 2.552577 3.023257 46 H 4.244815 7.389563 6.232589 2.674069 3.059627 47 H 4.434445 8.579518 6.846438 3.908780 2.518379 48 H 3.076381 7.890700 5.746274 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317573 0.000000 38 H 4.709900 2.457950 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741750 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829102 10.120235 7.382041 5.480854 42 H 11.088655 12.237530 13.922618 11.609454 9.521013 43 H 9.711317 11.140013 13.116327 11.557241 9.248383 44 H 6.064033 7.097115 9.046806 8.298509 6.114119 45 H 4.854905 5.511927 7.326692 6.668230 4.602300 46 H 5.806261 6.889211 8.470009 6.394408 4.056898 47 H 5.354063 6.961451 8.863545 7.541227 5.151376 48 H 6.693214 8.111951 9.929918 8.103417 5.716848 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955846 4.499708 0.000000 45 H 4.572660 7.183337 6.061994 1.771437 0.000000 46 H 3.491626 6.394371 6.056846 4.763876 4.403374 47 H 4.895416 6.878316 5.991856 4.922467 4.823799 48 H 3.557341 5.139904 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4944639040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000044 -0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. 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 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3631 725. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000000438 -0.000000500 2 9 0.000000148 0.000000056 -0.000000029 3 9 0.000000574 0.000000863 0.000000376 4 8 0.000000130 0.000000245 0.000000017 5 7 -0.000000302 -0.000000206 0.000000644 6 7 -0.000000254 0.000000151 0.000000413 7 7 -0.000000138 0.000000284 0.000001043 8 7 0.000000132 -0.000000322 -0.000000010 9 7 -0.000000436 -0.000000436 -0.000000111 10 6 -0.000000423 0.000000363 0.000000532 11 6 0.000000042 0.000000396 0.000000489 12 6 -0.000000133 0.000000037 0.000000201 13 6 0.000000179 0.000000102 -0.000000030 14 6 0.000000125 -0.000000127 -0.000000247 15 6 0.000000421 0.000000092 -0.000000386 16 6 -0.000000286 -0.000000077 -0.000000442 17 6 -0.000000013 -0.000000566 -0.000000508 18 6 -0.000000196 -0.000000407 -0.000000195 19 6 -0.000000077 -0.000000641 0.000000168 20 6 -0.000000216 -0.000000374 -0.000000346 21 6 -0.000000367 -0.000000505 -0.000000494 22 6 -0.000000571 -0.000000507 -0.000000146 23 6 -0.000000429 -0.000000349 -0.000000343 24 6 -0.000000150 -0.000000245 -0.000000401 25 6 -0.000000219 -0.000000234 -0.000000081 26 6 0.000000240 0.000000323 0.000000067 27 6 0.000000344 0.000000525 0.000000186 28 6 0.000000575 0.000000605 0.000000257 29 6 0.000000457 0.000000649 0.000000242 30 6 0.000000342 0.000000451 0.000000105 31 6 0.000000159 0.000000288 0.000000174 32 1 -0.000000472 0.000000255 0.000000823 33 1 -0.000000256 0.000000305 0.000000438 34 1 0.000000043 0.000000024 0.000000114 35 1 0.000000132 -0.000000075 -0.000000274 36 1 -0.000000287 -0.000000707 -0.000000572 37 1 -0.000000445 -0.000000678 -0.000000356 38 1 -0.000000511 -0.000000716 -0.000000235 39 1 -0.000000067 -0.000000175 -0.000000050 40 1 0.000000018 -0.000000139 -0.000000163 41 1 0.000000371 0.000000516 0.000000217 42 1 0.000000585 0.000000778 0.000000264 43 1 0.000000347 0.000000421 0.000000101 44 1 -0.000000191 -0.000000020 0.000000124 45 1 -0.000000232 -0.000000131 0.000000147 46 1 0.000000407 0.000000138 -0.000000341 47 1 0.000000412 -0.000000012 -0.000000555 48 1 0.000000483 0.000000222 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 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 0.000000413 RMS 0.000000087 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= -2.05D-11 DEPred=-5.96D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.71767508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48943 0.51057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.875812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928246 6.666790 2 9 0 -2.010745 10.807674 2.820760 3 9 0 2.349021 9.406372 -0.071947 4 8 0 1.087315 8.425775 4.448299 5 7 0 1.127525 11.186776 5.096725 6 7 0 2.119154 10.907680 5.972510 7 7 0 2.735325 12.582006 4.589421 8 7 0 -0.487345 7.382547 6.488936 9 7 0 3.761466 4.252724 11.999758 10 6 0 3.055869 11.767513 5.628272 11 6 0 1.517473 12.184095 4.282648 12 6 0 -0.104809 10.428548 5.106726 13 6 0 -0.056364 9.192570 4.169299 14 6 0 -1.346831 8.332248 4.367480 15 6 0 -1.354413 7.107837 3.441622 16 6 0 -1.471170 7.876917 5.798356 17 6 0 -2.190562 7.235632 8.031522 18 6 0 -0.870978 7.018643 7.765207 19 6 0 2.981970 4.723798 11.286250 20 6 0 0.123614 6.437370 8.684352 21 6 0 -0.112457 6.380381 10.061756 22 6 0 0.818404 5.817856 10.916930 23 6 0 2.013413 5.306414 10.402801 24 6 0 2.264295 5.366645 9.029854 25 6 0 1.324660 5.928348 8.182145 26 6 0 0.058723 9.653790 2.719805 27 6 0 1.168863 9.310355 1.952776 28 6 0 1.266862 9.753465 0.645390 29 6 0 0.295527 10.538322 0.050612 30 6 0 -0.817126 10.888808 0.804696 31 6 0 -0.912047 10.444209 2.109791 32 1 0 4.002387 11.814566 6.147887 33 1 0 0.888628 12.583475 3.500066 34 1 0 0.945323 8.005933 5.317356 35 1 0 -2.208101 8.961255 4.132518 36 1 0 -2.740505 7.011531 8.932601 37 1 0 -1.024816 6.794672 10.475516 38 1 0 0.629652 5.779509 11.983399 39 1 0 3.192139 4.971366 8.633051 40 1 0 1.514391 5.970756 7.116908 41 1 0 1.950858 8.701023 2.384539 42 1 0 0.412445 10.864239 -0.975665 43 1 0 -1.611964 11.500803 0.395486 44 1 0 -0.927144 11.085597 4.823354 45 1 0 -0.254343 10.104955 6.136241 46 1 0 -0.464701 6.500671 3.615411 47 1 0 -2.238538 6.494272 3.627257 48 1 0 -1.365804 7.414824 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794382 0.000000 5 N 5.468528 3.895186 5.601524 2.836406 0.000000 6 N 5.941232 5.196114 6.232353 3.089945 1.352118 7 N 7.652985 5.366712 5.653515 4.473266 2.188389 8 N 2.551933 5.244785 7.428730 2.780662 4.360988 9 N 9.344257 12.670430 13.201559 9.032717 10.132649 10 C 7.223337 5.871456 6.210243 4.053980 2.082861 11 C 6.630897 4.059553 5.231608 3.786482 1.345149 12 C 4.113027 3.000329 5.821064 2.421938 1.446947 13 C 4.043264 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701015 3.808548 5.598559 2.951676 5.053427 16 C 1.736377 4.212666 7.168930 2.944443 4.266224 17 C 1.719250 6.320115 9.538665 5.000040 5.935846 18 C 2.540900 6.332724 8.802876 4.100831 5.337429 19 C 8.190254 11.558775 12.301860 8.003245 9.138888 20 C 3.985956 7.618186 9.510004 4.777721 6.036204 21 C 4.702077 8.696922 10.858519 6.093767 7.020721 22 C 6.074454 9.922215 11.660860 6.979738 7.924370 23 C 6.760551 10.195345 11.253561 6.785585 7.969812 24 C 6.291624 9.296968 9.958381 5.633312 7.115875 25 C 4.977298 7.979800 9.015321 4.498342 6.099979 26 C 5.268110 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648918 3.661568 28 C 7.587670 4.072628 1.343917 4.032011 4.678481 29 C 7.827864 3.614576 2.348014 4.942614 5.155189 30 C 6.912361 2.344317 3.604249 4.792626 4.721436 31 C 5.598888 1.358205 4.058528 3.679693 3.692294 32 H 8.002581 6.945601 6.871634 4.782275 3.124723 33 H 6.827768 3.467174 4.998601 4.269085 2.134750 34 H 4.145757 4.777142 5.742490 0.975546 3.193688 35 H 2.841846 2.273527 6.216351 3.353538 4.124201 36 H 2.455348 7.231725 10.616987 6.063106 6.863546 37 H 4.426094 8.698939 11.377730 6.591581 7.270113 38 H 6.772663 10.779986 12.705972 7.999369 8.769988 39 H 7.115430 9.742445 9.805974 5.820256 7.443088 40 H 4.917226 7.367445 8.011223 3.651162 5.606930 41 H 6.571764 4.508056 2.586576 2.254012 3.769987 42 H 8.859712 4.504208 2.586969 5.985060 6.122850 43 H 7.344882 2.553704 4.504946 5.759097 5.450235 44 H 4.190027 2.293865 6.125115 3.357583 2.075242 45 H 3.523567 3.817221 6.768096 2.732918 2.039728 46 H 4.200590 4.644567 5.473276 2.609307 5.166145 47 H 3.440320 4.394060 6.573441 3.932697 5.958968 48 H 4.593699 3.479811 4.883598 3.355282 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405321 0.000000 9 N 9.127614 11.195668 7.630029 0.000000 10 C 1.317288 1.358439 5.702898 9.877538 0.000000 11 C 2.201565 1.317425 5.651714 11.291410 2.085883 12 C 2.434165 3.601575 3.366744 10.030093 3.471991 13 C 3.305458 4.411157 2.973659 10.014689 4.294757 14 C 4.606736 5.896922 2.478149 10.049322 5.724893 15 C 5.736712 6.928920 3.180157 10.371383 6.778246 16 C 4.701732 6.426040 1.299698 8.886655 5.971579 17 C 6.024709 8.043390 2.302629 7.750566 7.337479 18 C 5.222955 7.351330 1.381473 6.858663 6.522146 19 C 8.198822 10.327622 6.489939 1.156987 9.035049 20 C 5.596422 7.832372 2.467079 5.385031 6.807949 21 C 6.496034 8.747369 3.729600 4.825977 7.662589 22 C 7.214260 9.458630 4.874461 3.504821 8.268893 23 C 7.142327 9.340813 5.087480 2.591568 8.101151 24 C 6.330204 8.485325 4.253428 3.507516 7.291671 25 C 5.505221 7.692126 2.874893 4.829069 6.604181 26 C 4.049408 4.385671 4.434308 11.357788 4.680800 27 C 4.428630 4.484351 5.199636 11.543096 4.807046 28 C 5.516958 5.070741 6.545650 12.860905 5.664455 29 C 6.207328 5.543469 7.212755 13.939282 6.343555 30 C 5.943769 5.459942 6.686794 13.796033 6.248127 31 C 4.931894 4.901231 5.360136 12.569314 5.465821 32 H 2.097562 2.150169 6.317975 9.564721 1.080791 33 H 3.230396 2.144058 6.154372 12.243339 3.145152 34 H 3.198006 4.967338 1.952882 8.165276 4.324415 35 H 5.089133 6.144596 3.317533 10.940724 6.149938 36 H 6.896259 8.937455 3.344529 7.700266 8.193650 37 H 6.861374 9.070723 4.065377 5.629681 8.054621 38 H 8.040369 10.265414 5.831512 3.484193 9.062580 39 H 6.593148 8.630264 4.893836 3.489312 7.432018 40 H 5.103783 7.182443 2.528725 5.642978 6.180177 41 H 4.215589 4.531989 4.952706 10.747934 4.598501 42 H 7.154850 6.270301 8.285655 14.942880 7.170465 43 H 6.736188 6.136531 7.440090 14.699235 7.017253 44 H 3.260697 3.963287 4.084136 10.962298 4.120351 45 H 2.510909 4.179300 2.755030 9.206311 3.738936 46 H 5.626184 6.940569 3.005888 9.654585 6.647229 47 H 6.630826 7.919948 3.470579 10.541507 7.735753 48 H 6.094847 6.952462 4.187741 11.337937 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231242 4.806195 4.827129 3.916586 4.667189 18 C 6.671942 4.391127 4.280200 3.673764 4.351443 19 C 10.336887 8.958733 8.936016 8.923497 9.275023 20 C 7.371750 5.364801 5.292374 4.938436 5.488197 21 C 8.350920 6.398441 6.529365 6.144774 6.774793 22 C 9.221247 7.474576 7.595027 7.342050 7.890844 23 C 9.219801 7.666259 7.631692 7.541353 7.940112 24 C 8.340943 6.828357 6.606675 6.600967 6.881507 25 C 7.374119 5.635014 5.353999 5.240922 5.571461 26 C 3.312533 2.514833 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665333 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702324 5.073126 4.347236 5.118541 5.097988 30 C 4.384548 4.384825 3.844026 4.417014 4.640884 31 C 3.694736 3.103788 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865655 3.583172 4.880841 5.917539 34 H 4.342237 2.648813 1.931197 2.502541 3.100603 35 H 4.928401 2.743331 2.164447 1.092082 2.154363 36 H 8.155234 5.767167 5.886475 4.952469 5.664042 37 H 8.594227 6.547929 6.815878 6.306817 7.048573 38 H 10.055273 8.333164 8.554517 8.271951 8.869212 39 H 8.588014 7.285992 6.949563 7.077632 7.224028 40 H 6.829247 5.151170 4.640663 4.617639 4.799033 41 H 3.990292 3.823665 2.730554 3.865592 3.818440 42 H 5.532898 6.119874 5.430001 6.168892 6.061747 43 H 5.036893 5.061327 4.689296 5.087905 5.351956 44 H 2.734083 1.090068 2.183941 2.822213 4.232531 45 H 3.301206 1.089483 2.177270 2.732129 4.177779 46 H 6.056032 4.216843 2.778462 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246037 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028502 2.501373 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434583 2.793469 24 C 5.540555 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753460 2.486645 3.719286 1.397793 26 C 3.869797 6.254686 5.767532 10.306996 6.776827 27 C 4.879857 7.248542 6.572462 10.556401 7.393288 28 C 6.129545 8.535116 7.920948 11.893992 8.770885 29 C 6.575779 8.987954 8.559431 12.933106 9.559751 30 C 5.868211 8.213344 7.964282 12.739837 9.098861 31 C 4.528699 6.855396 6.612104 11.493210 7.768668 32 H 6.751820 7.928892 7.026115 8.816065 7.098787 33 H 5.744778 7.656038 7.228762 11.259718 8.076922 34 H 2.467275 4.218273 3.204007 7.109714 3.804241 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743450 2.723895 4.582591 2.157505 38 H 6.860563 5.068652 4.645479 2.670945 3.401847 39 H 6.182571 5.870453 4.631784 2.673000 3.401125 40 H 3.779630 4.020337 2.684836 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804181 6.939062 42 H 7.639336 10.053449 9.635281 13.952134 10.629982 43 H 6.507179 8.765586 8.657460 13.625005 9.866908 44 H 3.397384 5.168249 5.019738 9.875357 6.133303 45 H 2.561052 3.946396 3.543881 8.121156 4.481841 46 H 2.769888 4.797999 4.201686 8.595265 5.103359 47 H 2.685932 4.466482 4.389512 9.436549 5.581864 48 H 3.436698 5.699859 5.407989 10.257097 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040445 9.082090 9.041510 7.941088 6.731914 27 C 8.716771 9.626860 9.388702 8.175442 7.089942 28 C 10.096939 11.008845 10.748985 9.515162 8.452073 29 C 10.847946 11.858882 11.725690 10.547468 9.403872 30 C 10.320641 11.430082 11.458564 10.375098 9.144406 31 C 8.965924 10.097688 10.184756 9.151944 7.891092 32 H 7.860069 8.297111 8.025980 7.273402 6.779085 33 H 9.084950 10.039343 10.092993 9.195306 8.148785 34 H 5.125490 6.013237 5.855763 4.742169 3.559111 35 H 6.797683 8.066531 8.396159 7.543702 6.170770 36 H 2.929160 4.245969 5.260100 5.269073 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077268 8.707457 7.441541 6.456941 42 H 11.924981 12.925347 12.764090 11.565609 10.443210 43 H 11.041016 12.202596 12.315038 11.278546 10.015392 44 H 7.088274 8.241826 8.554300 7.783722 6.553573 45 H 5.413156 6.510376 6.809717 6.096566 4.911519 46 H 6.457082 7.444781 7.323657 6.168438 4.938058 47 H 6.777608 7.933585 8.086908 7.122858 5.810650 48 H 7.837591 8.941641 8.944129 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647910 6.481413 7.248888 7.254958 33 H 3.143343 3.631247 4.037474 4.053783 3.611996 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308628 8.323803 9.604950 10.027237 9.208447 37 H 8.336646 9.153032 10.518443 11.155127 10.503801 38 H 10.057344 10.647582 12.031160 12.851044 12.375843 39 H 8.167611 8.218671 9.506729 10.632010 10.600635 40 H 5.917619 6.159592 7.500047 8.501813 8.334700 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489797 5.708507 6.125769 5.418165 46 H 3.319374 3.650645 4.732865 5.439520 5.223033 47 H 4.010414 4.727006 5.639299 5.963909 5.412874 48 H 2.673588 3.195730 3.931863 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953898 4.925409 0.000000 35 H 2.823178 7.125535 4.807307 3.501508 0.000000 36 H 7.853487 8.734435 8.586594 5.257770 5.208231 37 H 9.127825 8.318682 9.264362 5.652894 6.806458 38 H 11.028345 9.047124 10.877865 7.035107 8.933793 39 H 9.452475 7.325430 9.465617 5.024999 8.083106 40 H 7.139370 6.424892 7.563145 2.775638 5.630862 41 H 3.363095 5.297708 4.176861 3.177368 4.518860 42 H 3.383894 8.033418 4.818163 6.932243 6.048317 43 H 2.131928 8.044222 4.130806 6.555810 4.557422 44 H 2.788374 5.156167 2.700325 3.637925 2.575060 45 H 4.093894 4.587228 3.794583 2.552580 3.023263 46 H 4.244821 7.389573 6.232601 2.674060 3.059627 47 H 4.434442 8.579525 6.846439 3.908775 2.518376 48 H 3.076382 7.890700 5.746277 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317586 0.000000 38 H 4.709905 2.457952 0.000000 39 H 6.280786 4.949933 4.294679 0.000000 40 H 4.741739 4.290299 4.949957 2.472309 0.000000 41 H 8.230454 8.829084 10.120224 7.382074 5.480892 42 H 11.088651 12.237510 13.922607 11.609482 9.521040 43 H 9.711307 11.139992 13.116317 11.557268 9.248407 44 H 6.064008 7.097078 9.046790 8.298561 6.114170 45 H 4.854884 5.511888 7.326676 6.668286 4.602361 46 H 5.806269 6.889210 8.470000 6.394370 4.056857 47 H 5.354083 6.961467 8.863549 7.541185 5.151331 48 H 6.693225 8.111951 9.929912 8.103388 5.716820 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955847 4.499710 0.000000 45 H 4.572658 7.183336 6.061995 1.771437 0.000000 46 H 3.491636 6.394380 6.056852 4.763877 4.403373 47 H 4.895420 6.878314 5.991852 4.922465 4.823801 48 H 3.557338 5.139905 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938769371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000003 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2247 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2444 2176. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000256 -0.000000470 -0.000000437 2 9 0.000000072 0.000000152 -0.000000053 3 9 0.000000680 0.000000816 0.000000301 4 8 0.000000228 0.000000119 0.000000089 5 7 -0.000000075 0.000000068 0.000000003 6 7 -0.000000432 0.000000382 0.000000862 7 7 -0.000000096 0.000000084 0.000000478 8 7 -0.000000242 -0.000000075 -0.000000531 9 7 -0.000000507 -0.000000425 -0.000000156 10 6 -0.000000145 0.000000204 0.000000738 11 6 -0.000000763 0.000000393 0.000001027 12 6 0.000000033 -0.000000103 -0.000000009 13 6 -0.000000196 0.000000080 0.000000152 14 6 0.000000254 0.000000128 -0.000000216 15 6 0.000000217 0.000000085 -0.000000329 16 6 0.000000410 -0.000000394 -0.000000114 17 6 -0.000000368 -0.000000483 -0.000000487 18 6 -0.000000087 -0.000000368 -0.000000409 19 6 -0.000000302 -0.000000428 -0.000000107 20 6 -0.000000208 -0.000000408 -0.000000204 21 6 -0.000000361 -0.000000695 -0.000000169 22 6 -0.000000483 -0.000000585 -0.000000350 23 6 -0.000000289 -0.000000481 -0.000000072 24 6 -0.000000174 -0.000000234 -0.000000096 25 6 0.000000052 -0.000000201 -0.000000297 26 6 0.000000264 0.000000250 0.000000123 27 6 0.000000437 0.000000434 0.000000202 28 6 0.000000284 0.000000757 0.000000342 29 6 0.000000534 0.000000613 0.000000183 30 6 0.000000395 0.000000414 0.000000191 31 6 0.000000264 0.000000314 -0.000000061 32 1 -0.000000333 0.000000257 0.000000848 33 1 -0.000000043 0.000000330 0.000000612 34 1 0.000000080 0.000000127 -0.000000081 35 1 0.000000108 -0.000000073 -0.000000238 36 1 -0.000000301 -0.000000671 -0.000000568 37 1 -0.000000437 -0.000000764 -0.000000355 38 1 -0.000000570 -0.000000766 -0.000000286 39 1 -0.000000006 -0.000000086 -0.000000089 40 1 0.000000068 -0.000000069 -0.000000132 41 1 0.000000358 0.000000527 0.000000241 42 1 0.000000568 0.000000763 0.000000329 43 1 0.000000336 0.000000419 0.000000134 44 1 -0.000000152 -0.000000055 0.000000173 45 1 -0.000000247 -0.000000148 0.000000100 46 1 0.000000477 0.000000140 -0.000000325 47 1 0.000000463 -0.000000030 -0.000000576 48 1 0.000000492 0.000000156 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 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 0.000000325 RMS 0.000000078 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= -4.37D-11 DEPred=-4.88D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.44281912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.56629 0.43371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.296815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928238 6.666789 2 9 0 -2.010744 10.807680 2.820759 3 9 0 2.349019 9.406365 -0.071948 4 8 0 1.087312 8.425773 4.448298 5 7 0 1.127527 11.186774 5.096727 6 7 0 2.119155 10.907677 5.972514 7 7 0 2.735336 12.581992 4.589416 8 7 0 -0.487347 7.382551 6.488938 9 7 0 3.761471 4.252735 11.999759 10 6 0 3.055876 11.767501 5.628270 11 6 0 1.517479 12.184090 4.282648 12 6 0 -0.104808 10.428549 5.106726 13 6 0 -0.056366 9.192570 4.169299 14 6 0 -1.346834 8.332252 4.367482 15 6 0 -1.354420 7.107841 3.441623 16 6 0 -1.471173 7.876918 5.798357 17 6 0 -2.190565 7.235625 8.031519 18 6 0 -0.870980 7.018642 7.765207 19 6 0 2.981974 4.723807 11.286251 20 6 0 0.123614 6.437371 8.684352 21 6 0 -0.112465 6.380365 10.061754 22 6 0 0.818397 5.817843 10.916928 23 6 0 2.013415 5.306420 10.402801 24 6 0 2.264305 5.366668 9.029857 25 6 0 1.324668 5.928368 8.182147 26 6 0 0.058721 9.653790 2.719805 27 6 0 1.168860 9.310352 1.952776 28 6 0 1.266860 9.753461 0.645389 29 6 0 0.295528 10.538321 0.050611 30 6 0 -0.817125 10.888810 0.804696 31 6 0 -0.912046 10.444211 2.109791 32 1 0 4.002395 11.814550 6.147884 33 1 0 0.888637 12.583472 3.500066 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208103 8.961260 4.132522 36 1 0 -2.740509 7.011520 8.932597 37 1 0 -1.024831 6.794641 10.475514 38 1 0 0.629639 5.779484 11.983395 39 1 0 3.192157 4.971403 8.633055 40 1 0 1.514406 5.970789 7.116912 41 1 0 1.950854 8.701018 2.384539 42 1 0 0.412446 10.864238 -0.975665 43 1 0 -1.611961 11.500807 0.395486 44 1 0 -0.927141 11.085600 4.823354 45 1 0 -0.254344 10.104956 6.136241 46 1 0 -0.464708 6.500674 3.615409 47 1 0 -2.238545 6.494277 3.627260 48 1 0 -1.365814 7.414828 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233238 4.794381 0.000000 5 N 5.468536 3.895188 5.601526 2.836407 0.000000 6 N 5.941238 5.196116 6.232358 3.089948 1.352118 7 N 7.652994 5.366713 5.653508 4.473259 2.188389 8 N 2.551934 5.244786 7.428729 2.780660 4.360984 9 N 9.344258 12.670430 13.201554 9.032715 10.132641 10 C 7.223344 5.871457 6.210240 4.053977 2.082861 11 C 6.630906 4.059555 5.231608 3.786480 1.345149 12 C 4.113035 3.000329 5.821064 2.421939 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701009 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266224 17 C 1.719250 6.320121 9.538664 5.000041 5.935851 18 C 2.540900 6.332727 8.802875 4.100830 5.337429 19 C 8.190255 11.558775 12.301855 8.003243 9.138880 20 C 3.985957 7.618188 9.510002 4.777720 6.036201 21 C 4.702077 8.696929 10.858522 6.093771 7.020730 22 C 6.074454 9.922220 11.660861 6.979742 7.924376 23 C 6.760552 10.195346 11.253557 6.785583 7.969805 24 C 6.291625 9.296964 9.958372 5.633304 7.115856 25 C 4.977299 7.979795 9.015311 4.498333 6.099961 26 C 5.268113 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912366 2.344316 3.604249 4.792626 4.721438 31 C 5.598893 1.358205 4.058528 3.679693 3.692296 32 H 8.002588 6.945602 6.871631 4.782270 3.124723 33 H 6.827778 3.467175 4.998601 4.269084 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193685 35 H 2.841847 2.273529 6.216353 3.353538 4.124201 36 H 2.455348 7.231732 10.616986 6.063107 6.863553 37 H 4.426094 8.698952 11.377737 6.591591 7.270132 38 H 6.772663 10.779994 12.705976 7.999375 8.769999 39 H 7.115431 9.742437 9.805959 5.820243 7.443060 40 H 4.917228 7.367436 8.011209 3.651145 5.606900 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859715 4.504208 2.586969 5.985059 6.122852 43 H 7.344887 2.553704 4.504946 5.759096 5.450236 44 H 4.190038 2.293866 6.125115 3.357583 2.075242 45 H 3.523575 3.817221 6.768096 2.732919 2.039728 46 H 4.200585 4.644566 5.473271 2.609306 5.166145 47 H 3.440310 4.394062 6.573441 3.932697 5.958969 48 H 4.593693 3.479810 4.883600 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405314 0.000000 9 N 9.127603 11.195653 7.630030 0.000000 10 C 1.317288 1.358439 5.702891 9.877523 0.000000 11 C 2.201565 1.317425 5.651710 11.291399 2.085883 12 C 2.434165 3.601575 3.366742 10.030089 3.471991 13 C 3.305460 4.411154 2.973657 10.014687 4.294755 14 C 4.606736 5.896919 2.478149 10.049323 5.724891 15 C 5.736714 6.928916 3.180159 10.371387 6.778243 16 C 4.701731 6.426038 1.299698 8.886656 5.971577 17 C 6.024713 8.043396 2.302629 7.750567 7.337484 18 C 5.222954 7.351328 1.381473 6.858664 6.522144 19 C 8.198811 10.327608 6.489940 1.156987 9.035034 20 C 5.596417 7.832366 2.467079 5.385032 6.807943 21 C 6.496042 8.747378 3.729602 4.825977 7.662598 22 C 7.214265 9.458635 4.874462 3.504821 8.268897 23 C 7.142318 9.340801 5.087480 2.591568 8.101139 24 C 6.330181 8.485298 4.253427 3.507516 7.291643 25 C 5.505198 7.692100 2.874892 4.829070 6.604154 26 C 4.049412 4.385668 4.434307 11.357785 4.680799 27 C 4.428634 4.484345 5.199635 11.543093 4.807044 28 C 5.516962 5.070735 6.545649 12.860901 5.664453 29 C 6.207332 5.543465 7.212754 13.939278 6.343554 30 C 5.943772 5.459940 6.686793 13.796030 6.248127 31 C 4.931897 4.901229 5.360136 12.569312 5.465821 32 H 2.097562 2.150169 6.317967 9.564702 1.080791 33 H 3.230396 2.144058 6.154369 12.243330 3.145152 34 H 3.198005 4.967330 1.952880 8.165274 4.324409 35 H 5.089132 6.144594 3.317532 10.940724 6.149937 36 H 6.896265 8.937464 3.344529 7.700268 8.193657 37 H 6.861393 9.070746 4.065380 5.629681 8.054644 38 H 8.040381 10.265428 5.831513 3.484193 9.062594 39 H 6.593114 8.630223 4.893835 3.489312 7.431975 40 H 5.103747 7.182403 2.528723 5.642978 6.180134 41 H 4.215593 4.531981 4.952703 10.747930 4.598498 42 H 7.154854 6.270297 8.285654 14.942877 7.170465 43 H 6.736191 6.136530 7.440090 14.699233 7.017254 44 H 3.260697 3.963289 4.084135 10.962295 4.120352 45 H 2.510909 4.179302 2.755027 9.206308 3.738937 46 H 5.626186 6.940562 3.005892 9.654592 6.647224 47 H 6.630827 7.919944 3.470580 10.541510 7.735750 48 H 6.094851 6.952459 4.187743 11.337943 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231248 4.806201 4.827131 3.916586 4.667186 18 C 6.671942 4.391128 4.280200 3.673764 4.351443 19 C 10.336877 8.958729 8.936015 8.923498 9.275027 20 C 7.371746 5.364800 5.292373 4.938436 5.488199 21 C 8.350929 6.398449 6.529370 6.144776 6.774793 22 C 9.221252 7.474581 7.595031 7.342052 7.890844 23 C 9.219792 7.666256 7.631691 7.541353 7.940116 24 C 8.340922 6.828344 6.606668 6.600966 6.881513 25 C 7.374099 5.635002 5.353991 5.240921 5.571467 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715941 3.580502 2.535355 3.621629 3.665333 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702325 5.073127 4.347236 5.118541 5.097988 30 C 4.384550 4.384826 3.844026 4.417015 4.640883 31 C 3.694737 3.103788 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865656 3.583172 4.880841 5.917539 34 H 4.342233 2.648811 1.931196 2.502542 3.100606 35 H 4.928401 2.743330 2.164446 1.092082 2.154363 36 H 8.155242 5.767174 5.886477 4.952468 5.664038 37 H 8.594247 6.547947 6.815888 6.306820 7.048571 38 H 10.055285 8.333175 8.554523 8.271953 8.869211 39 H 8.587982 7.285973 6.949551 7.077630 7.224036 40 H 6.829215 5.151148 4.640649 4.617636 4.799042 41 H 3.990291 3.823665 2.730554 3.865592 3.818440 42 H 5.532899 6.119874 5.430001 6.168893 6.061746 43 H 5.036894 5.061327 4.689296 5.087906 5.351955 44 H 2.734083 1.090068 2.183941 2.822213 4.232531 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158850 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767532 10.306994 6.776827 27 C 4.879856 7.248542 6.572461 10.556397 7.393286 28 C 6.129544 8.535116 7.920947 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868212 8.213347 7.964284 12.739835 9.098861 31 C 4.528701 6.855400 6.612106 11.493208 7.768669 32 H 6.751818 7.928896 7.026112 8.816048 7.098779 33 H 5.744779 7.656045 7.228763 11.259710 8.076920 34 H 2.467274 4.218273 3.204007 7.109712 3.804240 35 H 2.119875 4.263837 4.331058 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.673000 3.401125 40 H 3.779629 4.020339 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804177 6.939059 42 H 7.639337 10.053451 9.635281 13.952130 10.629981 43 H 6.507181 8.765590 8.657462 13.625003 9.866909 44 H 3.397387 5.168256 5.019741 9.875354 6.133304 45 H 2.561052 3.946403 3.543883 8.121152 4.481841 46 H 2.769888 4.797996 4.201687 8.595271 5.103363 47 H 2.685930 4.466475 4.389510 9.436553 5.581864 48 H 3.436698 5.699856 5.407990 10.257102 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082094 9.041509 7.941081 6.731907 27 C 8.716774 9.626862 9.388699 8.175434 7.089934 28 C 10.096942 11.008847 10.748981 9.515153 8.452065 29 C 10.847951 11.858885 11.725688 10.547461 9.403865 30 C 10.320646 11.430086 11.458562 10.375092 9.144400 31 C 8.965930 10.097692 10.184755 9.151938 7.891086 32 H 7.860077 8.297115 8.025965 7.273370 6.779055 33 H 9.084960 10.039348 10.092986 9.195287 8.148768 34 H 5.125494 6.013239 5.855761 4.742162 3.559102 35 H 6.797685 8.066533 8.396158 7.543700 6.170768 36 H 2.929158 4.245969 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281446 9.077269 8.707453 7.441531 6.456931 42 H 11.924985 12.925350 12.764088 11.565601 10.443203 43 H 11.041021 12.202601 12.315037 11.278540 10.015386 44 H 7.088284 8.241833 8.554298 7.783712 6.553562 45 H 5.413165 6.510383 6.809715 6.096554 4.911507 46 H 6.457083 7.444783 7.323662 6.168446 4.938066 47 H 6.777604 7.933582 8.086911 7.122865 5.810657 48 H 7.837591 8.941643 8.944133 7.835861 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481410 7.248886 7.254958 33 H 3.143343 3.631246 4.037474 4.053784 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308630 8.323803 9.604950 10.027239 9.208450 37 H 8.336656 9.153040 10.518451 11.155137 10.503812 38 H 10.057350 10.647587 12.031165 12.851050 12.375850 39 H 8.167599 8.218657 9.506716 10.631997 10.600624 40 H 5.917606 6.159577 7.500033 8.501801 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319371 3.650641 4.732861 5.439516 5.223030 47 H 4.010415 4.727006 5.639300 5.963911 5.412875 48 H 2.673589 3.195732 3.931864 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953892 4.925406 0.000000 35 H 2.823180 7.125533 4.807308 3.501508 0.000000 36 H 7.853491 8.734442 8.586602 5.257771 5.208231 37 H 9.127836 8.318706 9.264383 5.652903 6.806461 38 H 11.028352 9.047138 10.877877 7.035112 8.933795 39 H 9.452464 7.325381 9.465588 5.024988 8.083103 40 H 7.139358 6.424846 7.563117 2.775620 5.630859 41 H 3.363095 5.297703 4.176860 3.177367 4.518860 42 H 3.383894 8.033416 4.818163 6.932242 6.048320 43 H 2.131928 8.044222 4.130808 6.555810 4.557424 44 H 2.788375 5.156168 2.700326 3.637924 2.575059 45 H 4.093894 4.587229 3.794584 2.552579 3.023260 46 H 4.244818 7.389568 6.232598 2.674063 3.059627 47 H 4.434444 8.579521 6.846440 3.908776 2.518377 48 H 3.076382 7.890699 5.746279 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829091 10.120228 7.382060 5.480875 42 H 11.088653 12.237519 13.922613 11.609470 9.521027 43 H 9.711312 11.140003 13.116324 11.557257 9.248396 44 H 6.064017 7.097096 9.046802 8.298544 6.114151 45 H 4.854891 5.511907 7.326687 6.668269 4.602339 46 H 5.806266 6.889208 8.470000 6.394380 4.056870 47 H 5.354075 6.961458 8.863544 7.541197 5.151345 48 H 6.693221 8.111950 9.929912 8.103396 5.716828 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491632 6.394376 6.056849 4.763876 4.403373 47 H 4.895419 6.878316 5.991854 4.922466 4.823800 48 H 3.557341 5.139905 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939522179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000002 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2873 821. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000070 -0.000000405 -0.000000450 2 9 0.000000104 0.000000083 -0.000000031 3 9 0.000000622 0.000000844 0.000000345 4 8 0.000000200 0.000000201 0.000000081 5 7 -0.000000452 0.000000484 0.000000663 6 7 0.000000000 -0.000000301 0.000000235 7 7 -0.000000444 0.000000506 0.000001028 8 7 -0.000000046 -0.000000242 -0.000000325 9 7 -0.000000348 -0.000000516 -0.000000022 10 6 -0.000000370 0.000000396 0.000000796 11 6 0.000000024 -0.000000113 0.000000184 12 6 -0.000000188 0.000000029 0.000000187 13 6 0.000000066 0.000000129 0.000000052 14 6 0.000000161 0.000000017 -0.000000217 15 6 0.000000346 0.000000078 -0.000000378 16 6 -0.000000020 -0.000000239 -0.000000339 17 6 -0.000000206 -0.000000509 -0.000000491 18 6 -0.000000181 -0.000000408 -0.000000214 19 6 -0.000000632 -0.000000262 -0.000000372 20 6 -0.000000200 -0.000000389 -0.000000294 21 6 -0.000000350 -0.000000593 -0.000000251 22 6 -0.000000284 -0.000000641 -0.000000305 23 6 -0.000000226 -0.000000492 -0.000000098 24 6 -0.000000189 -0.000000284 0.000000014 25 6 -0.000000021 -0.000000271 -0.000000179 26 6 0.000000250 0.000000300 0.000000115 27 6 0.000000391 0.000000485 0.000000199 28 6 0.000000460 0.000000677 0.000000281 29 6 0.000000488 0.000000633 0.000000211 30 6 0.000000356 0.000000439 0.000000135 31 6 0.000000224 0.000000312 0.000000072 32 1 -0.000000401 0.000000271 0.000000867 33 1 -0.000000128 0.000000286 0.000000571 34 1 0.000000085 0.000000069 0.000000002 35 1 0.000000121 -0.000000086 -0.000000248 36 1 -0.000000279 -0.000000672 -0.000000562 37 1 -0.000000447 -0.000000692 -0.000000363 38 1 -0.000000555 -0.000000712 -0.000000316 39 1 -0.000000100 -0.000000124 -0.000000081 40 1 0.000000029 -0.000000107 -0.000000165 41 1 0.000000369 0.000000525 0.000000230 42 1 0.000000575 0.000000768 0.000000293 43 1 0.000000338 0.000000410 0.000000115 44 1 -0.000000175 -0.000000056 0.000000153 45 1 -0.000000243 -0.000000146 0.000000124 46 1 0.000000431 0.000000143 -0.000000336 47 1 0.000000432 -0.000000019 -0.000000564 48 1 0.000000487 0.000000192 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001028 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 0.000000316 RMS 0.000000074 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= 1.59D-11 DEPred=-2.30D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.29810822D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60102 0.39898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R51 2.04733 0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 -0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 0.00000 -0.00000 0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A52 2.09711 0.00000 -0.00000 0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 -0.00000 0.00000 2.07795 A54 2.09047 0.00000 -0.00000 0.00000 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D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 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 0.000015 0.000004 NO Predicted change in Energy=-1.860510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928262 6.666797 2 9 0 -2.010744 10.807671 2.820756 3 9 0 2.349026 9.406367 -0.071945 4 8 0 1.087317 8.425777 4.448301 5 7 0 1.127522 11.186783 5.096721 6 7 0 2.119157 10.907690 5.972501 7 7 0 2.735315 12.582020 4.589411 8 7 0 -0.487345 7.382547 6.488938 9 7 0 3.761459 4.252702 11.999753 10 6 0 3.055867 11.767527 5.628259 11 6 0 1.517461 12.184106 4.282644 12 6 0 -0.104808 10.428551 5.106725 13 6 0 -0.056362 9.192571 4.169300 14 6 0 -1.346829 8.332249 4.367483 15 6 0 -1.354410 7.107835 3.441628 16 6 0 -1.471168 7.876922 5.798360 17 6 0 -2.190559 7.235647 8.031528 18 6 0 -0.870977 7.018648 7.765211 19 6 0 2.981965 4.723781 11.286247 20 6 0 0.123614 6.437369 8.684354 21 6 0 -0.112461 6.380369 10.061758 22 6 0 0.818399 5.817839 10.916929 23 6 0 2.013410 5.306402 10.402799 24 6 0 2.264295 5.366644 9.029854 25 6 0 1.324662 5.928353 8.182147 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168865 9.310353 1.952778 28 6 0 1.266865 9.753461 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817124 10.888802 0.804693 31 6 0 -0.912045 10.444205 2.109789 32 1 0 4.002387 11.814582 6.147870 33 1 0 0.888612 12.583485 3.500067 34 1 0 0.945324 8.005934 5.317358 35 1 0 -2.208099 8.961255 4.132519 36 1 0 -2.740501 7.011553 8.932609 37 1 0 -1.024821 6.794656 10.475519 38 1 0 0.629643 5.779484 11.983397 39 1 0 3.192142 4.971369 8.633050 40 1 0 1.514396 5.970769 7.116911 41 1 0 1.950862 8.701023 2.384543 42 1 0 0.412448 10.864230 -0.975667 43 1 0 -1.611962 11.500795 0.395481 44 1 0 -0.927146 11.085596 4.823355 45 1 0 -0.254340 10.104958 6.136241 46 1 0 -0.464697 6.500671 3.615419 47 1 0 -2.238534 6.494271 3.627264 48 1 0 -1.365801 7.414819 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900070 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468520 3.895184 5.601523 2.836410 0.000000 6 N 5.941229 5.196112 6.232346 3.089946 1.352118 7 N 7.652977 5.366706 5.653515 4.473272 2.188389 8 N 2.551934 5.244787 7.428730 2.780664 4.360996 9 N 9.344257 12.670436 13.201558 9.032720 10.132668 10 C 7.223332 5.871452 6.210235 4.053984 2.082861 11 C 6.630887 4.059548 5.231613 3.786490 1.345149 12 C 4.113018 3.000330 5.821064 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701020 3.808549 5.598560 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266225 17 C 1.719250 6.320114 9.538665 5.000039 5.935843 18 C 2.540900 6.332725 8.802876 4.100831 5.337433 19 C 8.190254 11.558780 12.301859 8.003247 9.138905 20 C 3.985957 7.618189 9.510004 4.777723 6.036214 21 C 4.702077 8.696930 10.858522 6.093772 7.020738 22 C 6.074454 9.922223 11.660862 6.979743 7.924390 23 C 6.760551 10.195350 11.253560 6.785588 7.969828 24 C 6.291625 9.296969 9.958378 5.633312 7.115884 25 C 4.977299 7.979799 9.015317 4.498340 6.099985 26 C 5.268108 2.371569 3.619470 2.356631 3.023595 27 C 6.426088 3.620120 2.345527 2.648917 3.661567 28 C 7.587669 4.072628 1.343918 4.032011 4.678479 29 C 7.827863 3.614576 2.348014 4.942614 5.155187 30 C 6.912359 2.344316 3.604249 4.792626 4.721434 31 C 5.598885 1.358205 4.058528 3.679693 3.692292 32 H 8.002579 6.945596 6.871623 4.782277 3.124723 33 H 6.827755 3.467167 4.998615 4.269095 2.134750 34 H 4.145755 4.777143 5.742489 0.975546 3.193694 35 H 2.841845 2.273527 6.216351 3.353538 4.124200 36 H 2.455348 7.231723 10.616987 6.063105 6.863541 37 H 4.426094 8.698950 11.377736 6.591589 7.270133 38 H 6.772663 10.779996 12.705976 7.999375 8.770011 39 H 7.115431 9.742444 9.805967 5.820253 7.443094 40 H 4.917228 7.367441 8.011216 3.651155 5.606928 41 H 6.571764 4.508056 2.586576 2.254012 3.769987 42 H 8.859711 4.504208 2.586969 5.985059 6.122848 43 H 7.344879 2.553704 4.504946 5.759096 5.450232 44 H 4.190014 2.293867 6.125118 3.357583 2.075242 45 H 3.523559 3.817224 6.768095 2.732916 2.039728 46 H 4.200595 4.644567 5.473277 2.609306 5.166147 47 H 3.440327 4.394061 6.573443 3.932697 5.958969 48 H 4.593703 3.479812 4.883600 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414430 6.405331 0.000000 9 N 9.127639 11.195699 7.630029 0.000000 10 C 1.317288 1.358439 5.702909 9.877570 0.000000 11 C 2.201565 1.317425 5.651722 11.291434 2.085883 12 C 2.434166 3.601575 3.366747 10.030103 3.471991 13 C 3.305458 4.411159 2.973660 10.014693 4.294757 14 C 4.606737 5.896922 2.478149 10.049322 5.724894 15 C 5.736713 6.928921 3.180153 10.371375 6.778247 16 C 4.701735 6.426041 1.299698 8.886655 5.971582 17 C 6.024711 8.043389 2.302629 7.750567 7.337481 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198845 10.327650 6.489940 1.156987 9.035079 20 C 5.596437 7.832386 2.467079 5.385031 6.807966 21 C 6.496058 8.747392 3.729603 4.825977 7.662616 22 C 7.214286 9.458657 4.874462 3.504820 8.268923 23 C 7.142349 9.340837 5.087480 2.591568 8.101178 24 C 6.330218 8.485342 4.253427 3.507516 7.291689 25 C 5.505230 7.692137 2.874892 4.829069 6.604194 26 C 4.049404 4.385670 4.434309 11.357791 4.680797 27 C 4.428624 4.484351 5.199637 11.543097 4.807041 28 C 5.516951 5.070739 6.545650 12.860906 5.664448 29 C 6.207321 5.543464 7.212755 13.939284 6.343547 30 C 5.943764 5.459936 6.686794 13.796036 6.248120 31 C 4.931891 4.901226 5.360138 12.569318 5.465816 32 H 2.097562 2.150169 6.317987 9.564759 1.080791 33 H 3.230396 2.144058 6.154378 12.243360 3.145152 34 H 3.198012 4.967347 1.952883 8.165278 4.324423 35 H 5.089134 6.144593 3.317533 10.940725 6.149938 36 H 6.896260 8.937451 3.344529 7.700267 8.193650 37 H 6.861401 9.070748 4.065381 5.629680 8.054650 38 H 8.040399 10.265446 5.831514 3.484193 9.062616 39 H 6.593157 8.630279 4.893834 3.489312 7.432032 40 H 5.103782 7.182446 2.528721 5.642978 6.180179 41 H 4.215583 4.531992 4.952706 10.747935 4.598497 42 H 7.154843 6.270296 8.285655 14.942882 7.170456 43 H 6.736183 6.136523 7.440091 14.699239 7.017246 44 H 3.260698 3.963286 4.084136 10.962307 4.120351 45 H 2.510911 4.179300 2.755034 9.206320 3.738937 46 H 5.626185 6.940573 3.005883 9.654576 6.647231 47 H 6.630827 7.919949 3.470573 10.541495 7.735754 48 H 6.094847 6.952463 4.187737 11.337930 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975921 2.527141 1.506716 2.481796 17 C 7.231237 4.806190 4.827127 3.916586 4.667191 18 C 6.671946 4.391127 4.280200 3.673764 4.351441 19 C 10.336908 8.958742 8.936020 8.923497 9.275015 20 C 7.371760 5.364805 5.292376 4.938436 5.488193 21 C 8.350938 6.398451 6.529371 6.144775 6.774789 22 C 9.221268 7.474587 7.595033 7.342052 7.890838 23 C 9.219820 7.666267 7.631696 7.541353 7.940106 24 C 8.340956 6.828359 6.606675 6.600965 6.881501 25 C 7.374127 5.635014 5.353997 5.240920 5.571456 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715946 3.580502 2.535355 3.621630 3.665335 28 C 4.381832 4.716009 3.805715 4.764998 4.657184 29 C 4.702325 5.073127 4.347236 5.118541 5.097989 30 C 4.384546 4.384826 3.844026 4.417014 4.640884 31 C 3.694734 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626502 7.627089 33 H 1.080455 2.865655 3.583176 4.880841 5.917542 34 H 4.342246 2.648814 1.931197 2.502540 3.100601 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155227 5.767160 5.886472 4.952468 5.664044 37 H 8.594247 6.547943 6.815887 6.306821 7.048570 38 H 10.055297 8.333178 8.554524 8.271953 8.869206 39 H 8.588024 7.285992 6.949560 7.077629 7.224021 40 H 6.829248 5.151163 4.640657 4.617634 4.799028 41 H 3.990300 3.823664 2.730554 3.865593 3.818442 42 H 5.532898 6.119874 5.430001 6.168892 6.061748 43 H 5.036888 5.061328 4.689296 5.087905 5.351956 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177270 2.732130 4.177779 46 H 6.056037 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767532 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556402 7.393288 28 C 6.129545 8.535116 7.920948 11.893993 8.770885 29 C 6.575779 8.987954 8.559431 12.933108 9.559751 30 C 5.868211 8.213343 7.964283 12.739840 9.098862 31 C 4.528699 6.855395 6.612105 11.493213 7.768670 32 H 6.751825 7.928896 7.026127 8.816102 7.098807 33 H 5.744776 7.656031 7.228764 11.259737 8.076930 34 H 2.467274 4.218272 3.204008 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670944 3.401847 39 H 6.182569 5.870455 4.631784 2.672999 3.401125 40 H 3.779628 4.020340 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304344 9.804181 6.939062 42 H 7.639336 10.053449 9.635281 13.952135 10.629983 43 H 6.507179 8.765585 8.657460 13.625009 9.866910 44 H 3.397379 5.168239 5.019735 9.875364 6.133305 45 H 2.561051 3.946391 3.543882 8.121164 4.481845 46 H 2.769888 4.798001 4.201683 8.595256 5.103354 47 H 2.685932 4.466485 4.389509 9.436539 5.581858 48 H 3.436698 5.699860 5.407988 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082096 9.041513 7.941087 6.731912 27 C 8.716775 9.626863 9.388703 8.175440 7.089939 28 C 10.096943 11.008849 10.748985 9.515159 8.452070 29 C 10.847951 11.858886 11.725692 10.547466 9.403869 30 C 10.320647 11.430088 11.458566 10.375097 9.144404 31 C 8.965930 10.097694 10.184760 9.151943 7.891091 32 H 7.860099 8.297147 8.026012 7.273424 6.779100 33 H 9.084964 10.039360 10.093009 9.195316 8.148791 34 H 5.125495 6.013241 5.855766 4.742168 3.559109 35 H 6.797686 8.066534 8.396160 7.543701 6.170768 36 H 2.929158 4.245968 5.260101 5.269076 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281447 9.077271 8.707457 7.441538 6.456937 42 H 11.924986 12.925352 12.764091 11.565606 10.443207 43 H 11.041022 12.202603 12.315041 11.278545 10.015390 44 H 7.088282 8.241835 8.554306 7.783723 6.553570 45 H 5.413167 6.510387 6.809725 6.096568 4.911518 46 H 6.457076 7.444774 7.323648 6.168430 4.938052 47 H 6.777601 7.933576 8.086899 7.122850 5.810644 48 H 7.837587 8.941637 8.944123 7.835849 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481403 7.248877 7.254950 33 H 3.143350 3.631259 4.037486 4.053791 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041553 4.089581 36 H 7.308626 8.323802 9.604949 10.027235 9.208445 37 H 8.336654 9.153039 10.518449 11.155135 10.503811 38 H 10.057352 10.647588 12.031165 12.851051 12.375851 39 H 8.167608 8.218666 9.506724 10.632005 10.600631 40 H 5.917613 6.159584 7.500040 8.501806 8.334693 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319374 3.650646 4.732866 5.439520 5.223033 47 H 4.010415 4.727007 5.639301 5.963911 5.412875 48 H 2.673589 3.195732 3.931865 4.243827 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953906 4.925418 0.000000 35 H 2.823178 7.125535 4.807303 3.501508 0.000000 36 H 7.853485 8.734438 8.586583 5.257770 5.208230 37 H 9.127835 8.318716 9.264378 5.652901 6.806464 38 H 11.028353 9.047165 10.877886 7.035113 8.933798 39 H 9.452472 7.325448 9.465626 5.024996 8.083104 40 H 7.139364 6.424896 7.563146 2.775631 5.630858 41 H 3.363095 5.297701 4.176875 3.177367 4.518860 42 H 3.383894 8.033406 4.818170 6.932242 6.048318 43 H 2.131928 8.044213 4.130804 6.555810 4.557422 44 H 2.788377 5.156167 2.700322 3.637926 2.575057 45 H 4.093895 4.587230 3.794581 2.552580 3.023265 46 H 4.244821 7.389575 6.232607 2.674056 3.059627 47 H 4.434443 8.579526 6.846441 3.908772 2.518377 48 H 3.076383 7.890699 5.746283 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317579 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741745 4.290299 4.949957 2.472309 0.000000 41 H 8.230454 8.829089 10.120228 7.382069 5.480884 42 H 11.088650 12.237518 13.922613 11.609477 9.521032 43 H 9.711305 11.140002 13.116325 11.557264 9.248400 44 H 6.063997 7.097089 9.046802 8.298559 6.114162 45 H 4.854877 5.511903 7.326690 6.668285 4.602353 46 H 5.806272 6.889205 8.469991 6.394361 4.056852 47 H 5.354086 6.961460 8.863539 7.541178 5.151327 48 H 6.693227 8.111950 9.929907 8.103381 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491637 6.394381 6.056852 4.763875 4.403372 47 H 4.895421 6.878316 5.991853 4.922463 4.823801 48 H 3.557340 5.139906 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936031913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000015 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000236 -0.000000505 -0.000000509 2 9 0.000000128 0.000000125 -0.000000047 3 9 0.000000650 0.000000814 0.000000310 4 8 0.000000211 0.000000124 0.000000082 5 7 -0.000000224 0.000000141 0.000000320 6 7 -0.000000328 0.000000290 0.000000709 7 7 -0.000000095 0.000000203 0.000000624 8 7 -0.000000103 -0.000000055 -0.000000195 9 7 -0.000000433 -0.000000417 -0.000000101 10 6 -0.000000300 0.000000183 0.000000686 11 6 -0.000000392 0.000000229 0.000000748 12 6 -0.000000086 -0.000000058 0.000000117 13 6 -0.000000081 0.000000181 0.000000076 14 6 0.000000217 0.000000076 -0.000000232 15 6 0.000000299 0.000000065 -0.000000370 16 6 0.000000185 -0.000000282 -0.000000256 17 6 -0.000000117 -0.000000605 -0.000000545 18 6 -0.000000119 -0.000000427 -0.000000248 19 6 -0.000000223 -0.000000528 -0.000000010 20 6 -0.000000235 -0.000000385 -0.000000354 21 6 -0.000000397 -0.000000649 -0.000000341 22 6 -0.000000546 -0.000000570 -0.000000244 23 6 -0.000000321 -0.000000416 -0.000000203 24 6 -0.000000169 -0.000000173 -0.000000264 25 6 -0.000000070 -0.000000193 -0.000000171 26 6 0.000000285 0.000000261 0.000000091 27 6 0.000000377 0.000000450 0.000000215 28 6 0.000000394 0.000000685 0.000000334 29 6 0.000000523 0.000000636 0.000000178 30 6 0.000000355 0.000000460 0.000000175 31 6 0.000000201 0.000000303 0.000000067 32 1 -0.000000377 0.000000256 0.000000835 33 1 -0.000000105 0.000000321 0.000000542 34 1 0.000000074 0.000000102 -0.000000018 35 1 0.000000115 -0.000000070 -0.000000244 36 1 -0.000000302 -0.000000710 -0.000000571 37 1 -0.000000467 -0.000000762 -0.000000351 38 1 -0.000000568 -0.000000767 -0.000000260 39 1 -0.000000017 -0.000000083 -0.000000068 40 1 0.000000061 -0.000000078 -0.000000122 41 1 0.000000354 0.000000514 0.000000217 42 1 0.000000574 0.000000777 0.000000294 43 1 0.000000343 0.000000436 0.000000123 44 1 -0.000000155 -0.000000050 0.000000150 45 1 -0.000000242 -0.000000148 0.000000089 46 1 0.000000444 0.000000144 -0.000000334 47 1 0.000000433 -0.000000029 -0.000000564 48 1 0.000000485 0.000000183 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000835 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 0.000000476 RMS 0.000000093 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= -1.36D-12 DEPred=-1.86D-11 R= 7.33D-02 Trust test= 7.33D-02 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.21499265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.740039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928244 6.666790 2 9 0 -2.010744 10.807678 2.820759 3 9 0 2.349020 9.406367 -0.071947 4 8 0 1.087313 8.425774 4.448298 5 7 0 1.127526 11.186775 5.096726 6 7 0 2.119156 10.907677 5.972510 7 7 0 2.735330 12.582000 4.589418 8 7 0 -0.487347 7.382549 6.488937 9 7 0 3.761469 4.252729 11.999758 10 6 0 3.055873 11.767508 5.628270 11 6 0 1.517476 12.184092 4.282647 12 6 0 -0.104808 10.428548 5.106726 13 6 0 -0.056365 9.192570 4.169299 14 6 0 -1.346833 8.332251 4.367482 15 6 0 -1.354418 7.107839 3.441623 16 6 0 -1.471172 7.876918 5.798357 17 6 0 -2.190564 7.235630 8.031521 18 6 0 -0.870979 7.018643 7.765208 19 6 0 2.981972 4.723802 11.286250 20 6 0 0.123613 6.437370 8.684352 21 6 0 -0.112463 6.380368 10.061755 22 6 0 0.818399 5.817845 10.916929 23 6 0 2.013414 5.306417 10.402801 24 6 0 2.264302 5.366661 9.029856 25 6 0 1.324666 5.928362 8.182147 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168861 9.310352 1.952776 28 6 0 1.266861 9.753462 0.645390 29 6 0 0.295528 10.538321 0.050611 30 6 0 -0.817125 10.888809 0.804696 31 6 0 -0.912046 10.444210 2.109791 32 1 0 4.002392 11.814559 6.147884 33 1 0 0.888632 12.583473 3.500066 34 1 0 0.945321 8.005932 5.317356 35 1 0 -2.208102 8.961259 4.132521 36 1 0 -2.740507 7.011529 8.932600 37 1 0 -1.024827 6.794649 10.475515 38 1 0 0.629642 5.779489 11.983396 39 1 0 3.192152 4.971392 8.633053 40 1 0 1.514402 5.970780 7.116911 41 1 0 1.950856 8.701019 2.384539 42 1 0 0.412446 10.864237 -0.975665 43 1 0 -1.611962 11.500805 0.395486 44 1 0 -0.927142 11.085598 4.823355 45 1 0 -0.254343 10.104955 6.136241 46 1 0 -0.464706 6.500673 3.615410 47 1 0 -2.238542 6.494275 3.627259 48 1 0 -1.365811 7.414826 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900078 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468531 3.895187 5.601525 2.836407 0.000000 6 N 5.941235 5.196114 6.232354 3.089946 1.352118 7 N 7.652989 5.366712 5.653513 4.473264 2.188389 8 N 2.551934 5.244786 7.428729 2.780662 4.360987 9 N 9.344257 12.670430 13.201555 9.032715 10.132645 10 C 7.223340 5.871456 6.210242 4.053979 2.082861 11 C 6.630901 4.059553 5.231608 3.786481 1.345149 12 C 4.113030 3.000329 5.821064 2.421938 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701012 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266224 17 C 1.719250 6.320119 9.538665 5.000041 5.935848 18 C 2.540900 6.332726 8.802876 4.100831 5.337429 19 C 8.190255 11.558775 12.301857 8.003243 9.138884 20 C 3.985957 7.618188 9.510003 4.777721 6.036203 21 C 4.702077 8.696928 10.858522 6.093771 7.020729 22 C 6.074454 9.922219 11.660861 6.979741 7.924376 23 C 6.760552 10.195346 11.253558 6.785584 7.969808 24 C 6.291625 9.296965 9.958374 5.633307 7.115863 25 C 4.977299 7.979796 9.015314 4.498336 6.099967 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678482 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912364 2.344316 3.604249 4.792626 4.721437 31 C 5.598891 1.358205 4.058528 3.679693 3.692295 32 H 8.002585 6.945601 6.871632 4.782273 3.124723 33 H 6.827772 3.467173 4.998602 4.269085 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193687 35 H 2.841846 2.273528 6.216352 3.353538 4.124200 36 H 2.455348 7.231729 10.616987 6.063106 6.863549 37 H 4.426094 8.698949 11.377736 6.591589 7.270129 38 H 6.772663 10.779992 12.705975 7.999374 8.769998 39 H 7.115431 9.742439 9.805963 5.820247 7.443069 40 H 4.917228 7.367438 8.011212 3.651149 5.606908 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859714 4.504208 2.586969 5.985059 6.122851 43 H 7.344885 2.553704 4.504946 5.759096 5.450235 44 H 4.190031 2.293866 6.125115 3.357583 2.075242 45 H 3.523571 3.817222 6.768096 2.732918 2.039728 46 H 4.200588 4.644566 5.473272 2.609306 5.166145 47 H 3.440315 4.394061 6.573442 3.932697 5.958968 48 H 4.593696 3.479810 4.883600 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414418 6.405319 0.000000 9 N 9.127609 11.195661 7.630029 0.000000 10 C 1.317288 1.358439 5.702896 9.877531 0.000000 11 C 2.201565 1.317425 5.651712 11.291405 2.085883 12 C 2.434165 3.601575 3.366743 10.030091 3.471991 13 C 3.305458 4.411156 2.973658 10.014687 4.294756 14 C 4.606736 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928918 3.180158 10.371385 6.778245 16 C 4.701732 6.426039 1.299698 8.886655 5.971579 17 C 6.024711 8.043393 2.302629 7.750567 7.337482 18 C 5.222956 7.351330 1.381473 6.858663 6.522147 19 C 8.198816 10.327616 6.489939 1.156987 9.035042 20 C 5.596420 7.832370 2.467079 5.385031 6.807948 21 C 6.496043 8.747378 3.729602 4.825977 7.662599 22 C 7.214267 9.458637 4.874462 3.504820 8.268899 23 C 7.142323 9.340808 5.087480 2.591568 8.101146 24 C 6.330189 8.485309 4.253427 3.507516 7.291654 25 C 5.505206 7.692110 2.874892 4.829069 6.604165 26 C 4.049409 4.385670 4.434307 11.357786 4.680800 27 C 4.428630 4.484349 5.199636 11.543093 4.807045 28 C 5.516958 5.070739 6.545649 12.860902 5.664454 29 C 6.207328 5.543467 7.212755 13.939279 6.343554 30 C 5.943770 5.459941 6.686794 13.796031 6.248127 31 C 4.931895 4.901230 5.360136 12.569313 5.465821 32 H 2.097562 2.150169 6.317973 9.564713 1.080791 33 H 3.230396 2.144058 6.154371 12.243335 3.145152 34 H 3.198005 4.967335 1.952882 8.165274 4.324413 35 H 5.089132 6.144594 3.317533 10.940724 6.149937 36 H 6.896262 8.937459 3.344529 7.700268 8.193654 37 H 6.861391 9.070741 4.065380 5.629680 8.054640 38 H 8.040381 10.265427 5.831513 3.484193 9.062594 39 H 6.593124 8.630238 4.893835 3.489312 7.431991 40 H 5.103757 7.182416 2.528723 5.642978 6.180148 41 H 4.215590 4.531986 4.952704 10.747931 4.598500 42 H 7.154850 6.270299 8.285655 14.942878 7.170465 43 H 6.736189 6.136530 7.440090 14.699234 7.017253 44 H 3.260697 3.963287 4.084135 10.962296 4.120352 45 H 2.510910 4.179301 2.755028 9.206309 3.738937 46 H 5.626184 6.940566 3.005890 9.654589 6.647227 47 H 6.630826 7.919946 3.470579 10.541508 7.735752 48 H 6.094849 6.952461 4.187742 11.337940 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481796 17 C 7.231244 4.806198 4.827130 3.916586 4.667187 18 C 6.671942 4.391128 4.280200 3.673764 4.351443 19 C 10.336882 8.958730 8.936015 8.923497 9.275025 20 C 7.371748 5.364801 5.292374 4.938436 5.488198 21 C 8.350928 6.398448 6.529369 6.144775 6.774793 22 C 9.221253 7.474580 7.595030 7.342052 7.890844 23 C 9.219797 7.666258 7.631692 7.541353 7.940114 24 C 8.340930 6.828348 6.606670 6.600966 6.881510 25 C 7.374105 5.635005 5.353993 5.240921 5.571465 26 C 3.312532 2.514833 1.525451 2.537102 2.999975 27 C 3.715940 3.580502 2.535355 3.621630 3.665333 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702324 5.073127 4.347236 5.118541 5.097988 30 C 4.384548 4.384826 3.844026 4.417015 4.640883 31 C 3.694736 3.103788 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221411 6.626500 7.627088 33 H 1.080455 2.865655 3.583172 4.880841 5.917538 34 H 4.342235 2.648812 1.931197 2.502542 3.100605 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155237 5.767170 5.886476 4.952468 5.664040 37 H 8.594243 6.547943 6.815886 6.306820 7.048571 38 H 10.055284 8.333173 8.554522 8.271953 8.869211 39 H 8.587992 7.285978 6.949554 7.077630 7.224033 40 H 6.829224 5.151153 4.640652 4.617636 4.799039 41 H 3.990292 3.823665 2.730554 3.865592 3.818440 42 H 5.532898 6.119874 5.430001 6.168892 6.061746 43 H 5.036892 5.061327 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056030 4.216842 2.778461 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158850 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767532 10.306994 6.776827 27 C 4.879857 7.248541 6.572461 10.556398 7.393286 28 C 6.129544 8.535116 7.920947 11.893989 8.770883 29 C 6.575779 8.987955 8.559431 12.933104 9.559750 30 C 5.868212 8.213346 7.964283 12.739835 9.098861 31 C 4.528701 6.855398 6.612105 11.493208 7.768669 32 H 6.751820 7.928895 7.026115 8.816058 7.098785 33 H 5.744778 7.656041 7.228762 11.259714 8.076921 34 H 2.467275 4.218274 3.204008 7.109712 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.672999 3.401125 40 H 3.779629 4.020339 2.684836 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804178 6.939060 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765588 8.657461 13.625004 9.866909 44 H 3.397385 5.168252 5.019739 9.875355 6.133303 45 H 2.561052 3.946399 3.543882 8.121153 4.481841 46 H 2.769888 4.797998 4.201687 8.595268 5.103361 47 H 2.685931 4.466479 4.389511 9.436550 5.581864 48 H 3.436698 5.699857 5.407990 10.257100 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040449 9.082093 9.041509 7.941083 6.731909 27 C 8.716774 9.626862 9.388700 8.175436 7.089936 28 C 10.096942 11.008847 10.748982 9.515156 8.452067 29 C 10.847950 11.858884 11.725689 10.547463 9.403867 30 C 10.320645 11.430086 11.458563 10.375093 9.144401 31 C 8.965929 10.097691 10.184756 9.151939 7.891088 32 H 7.860079 8.297118 8.025974 7.273383 6.779067 33 H 9.084958 10.039348 10.092989 9.195294 8.148773 34 H 5.125494 6.013239 5.855762 4.742164 3.559104 35 H 6.797685 8.066533 8.396159 7.543701 6.170768 36 H 2.929158 4.245969 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281446 9.077269 8.707454 7.441534 6.456934 42 H 11.924985 12.925350 12.764088 11.565603 10.443205 43 H 11.041020 12.202600 12.315037 11.278541 10.015387 44 H 7.088281 8.241831 8.554299 7.783715 6.553564 45 H 5.413163 6.510381 6.809715 6.096557 4.911510 46 H 6.457082 7.444782 7.323660 6.168443 4.938064 47 H 6.777604 7.933582 8.086909 7.122862 5.810655 48 H 7.837591 8.941642 8.944131 7.835859 6.553253 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481411 7.248887 7.254958 33 H 3.143343 3.631247 4.037474 4.053783 3.611996 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308628 8.323803 9.604950 10.027238 9.208448 37 H 8.336654 9.153038 10.518449 11.155135 10.503810 38 H 10.057349 10.647586 12.031164 12.851049 12.375848 39 H 8.167602 8.218661 9.506719 10.632000 10.600627 40 H 5.917609 6.159580 7.500036 8.501804 8.334691 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903430 4.957168 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319372 3.650643 4.732862 5.439517 5.223030 47 H 4.010415 4.727006 5.639300 5.963910 5.412875 48 H 2.673589 3.195731 3.931864 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953896 4.925407 0.000000 35 H 2.823179 7.125534 4.807307 3.501509 0.000000 36 H 7.853489 8.734439 8.586597 5.257771 5.208230 37 H 9.127834 8.318703 9.264378 5.652901 6.806461 38 H 11.028350 9.047138 10.877875 7.035111 8.933795 39 H 9.452467 7.325400 9.465598 5.024990 8.083104 40 H 7.139361 6.424862 7.563125 2.775625 5.630860 41 H 3.363095 5.297706 4.176861 3.177367 4.518860 42 H 3.383894 8.033416 4.818163 6.932242 6.048319 43 H 2.131928 8.044221 4.130806 6.555810 4.557423 44 H 2.788375 5.156168 2.700326 3.637925 2.575058 45 H 4.093894 4.587229 3.794583 2.552579 3.023261 46 H 4.244819 7.389571 6.232599 2.674061 3.059627 47 H 4.434443 8.579523 6.846439 3.908775 2.518377 48 H 3.076382 7.890701 5.746278 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317581 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829090 10.120227 7.382063 5.480879 42 H 11.088652 12.237517 13.922612 11.609473 9.521030 43 H 9.711310 11.140001 13.116322 11.557260 9.248399 44 H 6.064011 7.097091 9.046799 8.298548 6.114155 45 H 4.854887 5.511903 7.326685 6.668273 4.602344 46 H 5.806268 6.889209 8.470000 6.394376 4.056866 47 H 5.354079 6.961461 8.863545 7.541192 5.151340 48 H 6.693223 8.111951 9.929912 8.103393 5.716825 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491634 6.394377 6.056850 4.763876 4.403372 47 H 4.895419 6.878315 5.991853 4.922465 4.823800 48 H 3.557341 5.139905 4.555421 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939345707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1652 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 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000126 -0.000000386 -0.000000453 2 9 0.000000101 0.000000098 -0.000000048 3 9 0.000000632 0.000000847 0.000000344 4 8 0.000000175 0.000000184 0.000000068 5 7 -0.000000097 -0.000000099 0.000000197 6 7 -0.000000370 0.000000287 0.000000688 7 7 -0.000000144 0.000000216 0.000000688 8 7 -0.000000072 -0.000000261 -0.000000313 9 7 -0.000000415 -0.000000497 -0.000000085 10 6 -0.000000293 0.000000219 0.000000636 11 6 -0.000000411 0.000000479 0.000000882 12 6 -0.000000064 -0.000000061 0.000000085 13 6 0.000000010 0.000000111 0.000000080 14 6 0.000000154 -0.000000048 -0.000000243 15 6 0.000000333 0.000000071 -0.000000384 16 6 0.000000074 -0.000000224 -0.000000267 17 6 -0.000000178 -0.000000467 -0.000000477 18 6 -0.000000147 -0.000000404 -0.000000310 19 6 -0.000000409 -0.000000391 -0.000000159 20 6 -0.000000205 -0.000000376 -0.000000314 21 6 -0.000000360 -0.000000598 -0.000000257 22 6 -0.000000425 -0.000000606 -0.000000279 23 6 -0.000000284 -0.000000464 -0.000000152 24 6 -0.000000171 -0.000000247 -0.000000121 25 6 -0.000000024 -0.000000237 -0.000000194 26 6 0.000000259 0.000000282 0.000000093 27 6 0.000000385 0.000000498 0.000000207 28 6 0.000000443 0.000000679 0.000000294 29 6 0.000000485 0.000000627 0.000000213 30 6 0.000000351 0.000000431 0.000000146 31 6 0.000000230 0.000000295 0.000000054 32 1 -0.000000392 0.000000254 0.000000835 33 1 -0.000000139 0.000000318 0.000000559 34 1 0.000000063 0.000000078 0.000000003 35 1 0.000000122 -0.000000086 -0.000000244 36 1 -0.000000293 -0.000000676 -0.000000555 37 1 -0.000000458 -0.000000724 -0.000000361 38 1 -0.000000568 -0.000000749 -0.000000293 39 1 -0.000000064 -0.000000116 -0.000000080 40 1 0.000000042 -0.000000087 -0.000000146 41 1 0.000000371 0.000000532 0.000000232 42 1 0.000000574 0.000000767 0.000000291 43 1 0.000000337 0.000000409 0.000000112 44 1 -0.000000149 -0.000000052 0.000000165 45 1 -0.000000234 -0.000000132 0.000000114 46 1 0.000000434 0.000000141 -0.000000334 47 1 0.000000436 -0.000000021 -0.000000566 48 1 0.000000486 0.000000183 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 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 0.000000305 RMS 0.000000053 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= -2.14D-11 DEPred=-1.74D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.17514674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84004 0.15996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 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0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.664189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928284 6.666808 2 9 0 -2.010744 10.807668 2.820750 3 9 0 2.349029 9.406359 -0.071942 4 8 0 1.087318 8.425781 4.448304 5 7 0 1.127521 11.186792 5.096714 6 7 0 2.119162 10.907700 5.972488 7 7 0 2.735309 12.582030 4.589393 8 7 0 -0.487345 7.382550 6.488943 9 7 0 3.761451 4.252674 11.999747 10 6 0 3.055870 11.767537 5.628238 11 6 0 1.517453 12.184118 4.282637 12 6 0 -0.104807 10.428556 5.106723 13 6 0 -0.056361 9.192574 4.169301 14 6 0 -1.346827 8.332253 4.367488 15 6 0 -1.354409 7.107835 3.441637 16 6 0 -1.471167 7.876931 5.798366 17 6 0 -2.190555 7.235666 8.031538 18 6 0 -0.870975 7.018656 7.765218 19 6 0 2.981959 4.723760 11.286243 20 6 0 0.123613 6.437370 8.684358 21 6 0 -0.112474 6.380338 10.061758 22 6 0 0.818384 5.817801 10.916927 23 6 0 2.013406 5.306389 10.402798 24 6 0 2.264304 5.366663 9.029857 25 6 0 1.324672 5.928378 8.182152 26 6 0 0.058726 9.653787 2.719805 27 6 0 1.168868 9.310351 1.952780 28 6 0 1.266868 9.753453 0.645391 29 6 0 0.295532 10.538304 0.050607 30 6 0 -0.817123 10.888792 0.804688 31 6 0 -0.912044 10.444201 2.109785 32 1 0 4.002394 11.814592 6.147842 33 1 0 0.888597 12.583498 3.500065 34 1 0 0.945325 8.005938 5.317362 35 1 0 -2.208098 8.961258 4.132522 36 1 0 -2.740498 7.011580 8.932621 37 1 0 -1.024844 6.794603 10.475521 38 1 0 0.629618 5.779420 11.983392 39 1 0 3.192159 4.971408 8.633054 40 1 0 1.514417 5.970819 7.116919 41 1 0 1.950865 8.701024 2.384548 42 1 0 0.412450 10.864215 -0.975671 43 1 0 -1.611962 11.500783 0.395474 44 1 0 -0.927147 11.085599 4.823353 45 1 0 -0.254336 10.104966 6.136240 46 1 0 -0.464695 6.500672 3.615430 47 1 0 -2.238532 6.494270 3.627278 48 1 0 -1.365802 7.414814 2.394509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900067 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233239 4.794380 0.000000 5 N 5.468513 3.895184 5.601520 2.836412 0.000000 6 N 5.941226 5.196112 6.232335 3.089945 1.352118 7 N 7.652970 5.366701 5.653507 4.473275 2.188389 8 N 2.551934 5.244790 7.428730 2.780666 4.361003 9 N 9.344259 12.670445 13.201556 9.032724 10.132692 10 C 7.223329 5.871449 6.210221 4.053982 2.082861 11 C 6.630878 4.059545 5.231618 3.786497 1.345149 12 C 4.113010 3.000333 5.821063 2.421938 1.446947 13 C 4.043258 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701024 3.808549 5.598563 2.951676 5.053429 16 C 1.736377 4.212667 7.168930 2.944443 4.266225 17 C 1.719250 6.320114 9.538664 5.000039 5.935842 18 C 2.540900 6.332728 8.802876 4.100833 5.337439 19 C 8.190256 11.558789 12.301858 8.003251 9.138927 20 C 3.985957 7.618194 9.510003 4.777725 6.036226 21 C 4.702077 8.696947 10.858530 6.093784 7.020773 22 C 6.074454 9.922239 11.660869 6.979754 7.924425 23 C 6.760553 10.195358 11.253559 6.785591 7.969847 24 C 6.291627 9.296966 9.958367 5.633305 7.115883 25 C 4.977301 7.979794 9.015305 4.498330 6.099976 26 C 5.268106 2.371569 3.619470 2.356631 3.023594 27 C 6.426088 3.620120 2.345527 2.648916 3.661565 28 C 7.587669 4.072628 1.343918 4.032009 4.678477 29 C 7.827863 3.614576 2.348014 4.942613 5.155186 30 C 6.912358 2.344316 3.604249 4.792626 4.721433 31 C 5.598883 1.358205 4.058528 3.679693 3.692291 32 H 8.002578 6.945594 6.871602 4.782273 3.124724 33 H 6.827743 3.467163 4.998631 4.269105 2.134750 34 H 4.145754 4.777144 5.742487 0.975546 3.193699 35 H 2.841844 2.273527 6.216353 3.353538 4.124199 36 H 2.455347 7.231721 10.616986 6.063104 6.863537 37 H 4.426094 8.698977 11.377753 6.591608 7.270183 38 H 6.772662 10.780019 12.705989 7.999391 8.770058 39 H 7.115433 9.742433 9.805948 5.820238 7.443079 40 H 4.917232 7.367424 8.011194 3.651131 5.606897 41 H 6.571764 4.508057 2.586576 2.254010 3.769984 42 H 8.859711 4.504208 2.586969 5.985058 6.122846 43 H 7.344877 2.553703 4.504946 5.759096 5.450231 44 H 4.190002 2.293872 6.125120 3.357583 2.075242 45 H 3.523551 3.817229 6.768093 2.732915 2.039728 46 H 4.200600 4.644567 5.473278 2.609305 5.166147 47 H 3.440333 4.394062 6.573447 3.932696 5.958970 48 H 4.593706 3.479812 4.883605 3.355283 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414441 6.405340 0.000000 9 N 9.127669 11.195735 7.630030 0.000000 10 C 1.317288 1.358439 5.702920 9.877608 0.000000 11 C 2.201565 1.317425 5.651730 11.291462 2.085883 12 C 2.434166 3.601575 3.366752 10.030117 3.471992 13 C 3.305456 4.411158 2.973663 10.014698 4.294754 14 C 4.606738 5.896922 2.478148 10.049321 5.724894 15 C 5.736713 6.928921 3.180148 10.371365 6.778245 16 C 4.701738 6.426042 1.299698 8.886656 5.971584 17 C 6.024714 8.043389 2.302629 7.750568 7.337484 18 C 5.222975 7.351346 1.381473 6.858664 6.522167 19 C 8.198874 10.327683 6.489940 1.156987 9.035114 20 C 5.596454 7.832403 2.467079 5.385032 6.807986 21 C 6.496102 8.747436 3.729607 4.825977 7.662664 22 C 7.214332 9.458704 4.874465 3.504821 8.268974 23 C 7.142375 9.340866 5.087481 2.591568 8.101209 24 C 6.330218 8.485345 4.253424 3.507516 7.291692 25 C 5.505223 7.692132 2.874888 4.829069 6.604188 26 C 4.049400 4.385666 4.434310 11.357795 4.680790 27 C 4.428616 4.484345 5.199638 11.543099 4.807030 28 C 5.516942 5.070731 6.545651 12.860906 5.664435 29 C 6.207315 5.543456 7.212756 13.939286 6.343536 30 C 5.943760 5.459929 6.686796 13.796041 6.248112 31 C 4.931888 4.901220 5.360139 12.569324 5.465810 32 H 2.097562 2.150169 6.317998 9.564803 1.080791 33 H 3.230396 2.144058 6.154386 12.243386 3.145152 34 H 3.198016 4.967353 1.952885 8.165282 4.324427 35 H 5.089134 6.144591 3.317533 10.940727 6.149937 36 H 6.896262 8.937449 3.344529 7.700271 8.193653 37 H 6.861461 9.070808 4.065389 5.629679 8.054715 38 H 8.040458 10.265508 5.831518 3.484193 9.062683 39 H 6.593140 8.630265 4.893829 3.489312 7.432016 40 H 5.103747 7.182414 2.528713 5.642978 6.180145 41 H 4.215573 4.531987 4.952706 10.747934 4.598485 42 H 7.154836 6.270288 8.285656 14.942884 7.170445 43 H 6.736180 6.136516 7.440092 14.699245 7.017239 44 H 3.260699 3.963285 4.084138 10.962319 4.120352 45 H 2.510914 4.179301 2.755039 9.206333 3.738940 46 H 5.626183 6.940572 3.005878 9.654563 6.647228 47 H 6.630827 7.919948 3.470566 10.541480 7.735753 48 H 6.094847 6.952463 4.187734 11.337921 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382170 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892666 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975920 2.527141 1.506715 2.481796 17 C 7.231234 4.806186 4.827125 3.916586 4.667190 18 C 6.671952 4.391130 4.280202 3.673764 4.351437 19 C 10.336934 8.958755 8.936025 8.923496 9.275006 20 C 7.371773 5.364812 5.292379 4.938436 5.488187 21 C 8.350973 6.398476 6.529385 6.144780 6.774781 22 C 9.221306 7.474611 7.595046 7.342055 7.890829 23 C 9.219842 7.666279 7.631701 7.541352 7.940098 24 C 8.340957 6.828354 6.606669 6.600961 6.881494 25 C 7.374121 5.635004 5.353989 5.240915 5.571452 26 C 3.312537 2.514834 1.525451 2.537103 2.999977 27 C 3.715950 3.580501 2.535355 3.621631 3.665337 28 C 4.381835 4.716009 3.805715 4.764999 4.657186 29 C 4.702326 5.073128 4.347236 5.118541 5.097991 30 C 4.384546 4.384828 3.844026 4.417014 4.640885 31 C 3.694733 3.103790 2.557415 3.121951 3.619510 32 H 3.128973 4.458041 5.221408 6.626501 7.627086 33 H 1.080455 2.865655 3.583181 4.880843 5.917548 34 H 4.342254 2.648815 1.931197 2.502540 3.100598 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155221 5.767155 5.886470 4.952467 5.664045 37 H 8.594297 6.547982 6.815909 6.306830 7.048563 38 H 10.055348 8.333212 8.554543 8.271958 8.869195 39 H 8.588012 7.285976 6.949547 7.077622 7.224016 40 H 6.829220 5.151135 4.640635 4.617625 4.799027 41 H 3.990305 3.823662 2.730554 3.865594 3.818445 42 H 5.532900 6.119876 5.430001 6.168893 6.061749 43 H 5.036887 5.061330 4.689296 5.087904 5.351956 44 H 2.734078 1.090068 2.183940 2.822208 4.232528 45 H 3.301204 1.089484 2.177269 2.732130 4.177779 46 H 6.056041 4.216841 2.778461 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884253 4.246040 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254684 5.767534 10.307003 6.776831 27 C 4.879857 7.248540 6.572462 10.556403 7.393288 28 C 6.129545 8.535115 7.920948 11.893993 8.770885 29 C 6.575779 8.987953 8.559432 12.933110 9.559753 30 C 5.868211 8.213343 7.964284 12.739844 9.098864 31 C 4.528700 6.855394 6.612107 11.493219 7.768673 32 H 6.751828 7.928903 7.026140 8.816142 7.098829 33 H 5.744775 7.656025 7.228768 11.259761 8.076941 34 H 2.467274 4.218272 3.204009 7.109720 3.804245 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490499 1.079167 2.204085 6.596982 2.931635 37 H 4.821453 2.743442 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779623 4.020347 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304344 9.804180 6.939062 42 H 7.639337 10.053448 9.635281 13.952136 10.629983 43 H 6.507179 8.765584 8.657462 13.625014 9.866913 44 H 3.397375 5.168233 5.019736 9.875376 6.133309 45 H 2.561050 3.946388 3.543885 8.121177 4.481853 46 H 2.769888 4.798001 4.201679 8.595244 5.103347 47 H 2.685931 4.466484 4.389503 9.436524 5.581848 48 H 3.436698 5.699860 5.407985 10.257082 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082108 9.041517 7.941080 6.731903 27 C 8.716785 9.626873 9.388704 8.175431 7.089929 28 C 10.096953 11.008858 10.748986 9.515150 8.452059 29 C 10.847963 11.858897 11.725694 10.547458 9.403859 30 C 10.320660 11.430101 11.458570 10.375090 9.144395 31 C 8.965945 10.097708 10.184765 9.151938 7.891083 32 H 7.860153 8.297205 8.026048 7.273428 6.779095 33 H 9.084996 10.039394 10.093029 9.195317 8.148786 34 H 5.125506 6.013252 5.855769 4.742162 3.559099 35 H 6.797693 8.066540 8.396161 7.543698 6.170764 36 H 2.929151 4.245965 5.260104 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281455 9.077278 8.707456 7.441527 6.456926 42 H 11.924997 12.925362 12.764093 11.565597 10.443197 43 H 11.041036 12.202617 12.315046 11.278539 10.015382 44 H 7.088304 8.241858 8.554316 7.783717 6.553560 45 H 5.413194 6.510413 6.809736 6.096562 4.911507 46 H 6.457065 7.444761 7.323638 6.168422 4.938047 47 H 6.777584 7.933558 8.086886 7.122843 5.810640 48 H 7.837581 8.941629 8.944115 7.835843 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654470 5.647888 6.481385 7.248863 7.254939 33 H 3.143358 3.631272 4.037500 4.053801 3.612003 34 H 3.201369 3.615504 4.998450 5.879950 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089581 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336676 9.153057 10.518468 11.155156 10.503834 38 H 10.057369 10.647603 12.031180 12.851068 12.375870 39 H 8.167593 8.218649 9.506706 10.631988 10.600617 40 H 5.917592 6.159562 7.500018 8.501786 8.334674 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973031 4.903435 4.957175 4.024985 45 H 3.460289 4.489795 5.708506 6.125771 5.418169 46 H 3.319374 3.650648 4.732867 5.439520 5.223033 47 H 4.010417 4.727010 5.639304 5.963913 5.412877 48 H 2.673592 3.195737 3.931869 4.243830 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506580 0.000000 33 H 3.122784 4.159046 0.000000 34 H 4.436608 4.953909 4.925427 0.000000 35 H 2.823178 7.125534 4.807301 3.501508 0.000000 36 H 7.853484 8.734444 8.586574 5.257769 5.208228 37 H 9.127859 8.318787 9.264423 5.652920 6.806476 38 H 11.028373 9.047241 10.877931 7.035128 8.933806 39 H 9.452459 7.325430 9.465615 5.024983 8.083097 40 H 7.139345 6.424860 7.563121 2.775605 5.630849 41 H 3.363095 5.297684 4.176888 3.177365 4.518861 42 H 3.383894 8.033390 4.818181 6.932241 6.048319 43 H 2.131928 8.044204 4.130806 6.555809 4.557422 44 H 2.788381 5.156169 2.700318 3.637926 2.575055 45 H 4.093898 4.587233 3.794580 2.552580 3.023266 46 H 4.244821 7.389570 6.232614 2.674052 3.059627 47 H 4.434445 8.579524 6.846445 3.908768 2.518378 48 H 3.076385 7.890696 5.746291 3.772771 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741757 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829106 10.120241 7.382050 5.480861 42 H 11.088649 12.237539 13.922630 11.609460 9.521012 43 H 9.711303 11.140026 13.116346 11.557250 9.248382 44 H 6.063988 7.097125 9.046834 8.298544 6.114135 45 H 4.854872 5.511945 7.326725 6.668269 4.602324 46 H 5.806274 6.889195 8.469978 6.394355 4.056853 47 H 5.354087 6.961442 8.863518 7.541174 5.151332 48 H 6.693227 8.111946 9.929899 8.103374 5.716812 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955856 4.499718 0.000000 45 H 4.572653 7.183338 6.062001 1.771437 0.000000 46 H 3.491640 6.394381 6.056851 4.763874 4.403370 47 H 4.895425 6.878318 5.991854 4.922461 4.823800 48 H 3.557346 5.139909 4.555423 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933188362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000045 0.000004 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3496 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2947 2771. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000132 -0.000000509 -0.000000507 2 9 0.000000178 0.000000093 0.000000024 3 9 0.000000613 0.000000833 0.000000344 4 8 0.000000115 0.000000144 0.000000127 5 7 -0.000000297 0.000000435 0.000000839 6 7 -0.000000265 -0.000000122 0.000000151 7 7 -0.000000224 0.000000589 0.000000984 8 7 -0.000000013 -0.000000101 -0.000000061 9 7 -0.000000449 -0.000000383 -0.000000102 10 6 -0.000000432 0.000000249 0.000000808 11 6 -0.000000051 -0.000000272 0.000000182 12 6 -0.000000162 0.000000078 0.000000283 13 6 0.000000109 0.000000209 -0.000000111 14 6 0.000000153 0.000000047 -0.000000257 15 6 0.000000454 0.000000105 -0.000000363 16 6 0.000000128 -0.000000299 -0.000000321 17 6 -0.000000154 -0.000000751 -0.000000470 18 6 -0.000000122 -0.000000302 -0.000000356 19 6 -0.000000064 -0.000000638 0.000000114 20 6 -0.000000226 -0.000000442 -0.000000243 21 6 -0.000000388 -0.000000527 -0.000000469 22 6 -0.000000518 -0.000000509 -0.000000173 23 6 -0.000000439 -0.000000344 -0.000000269 24 6 -0.000000119 -0.000000273 -0.000000332 25 6 -0.000000305 -0.000000218 -0.000000161 26 6 0.000000217 0.000000302 0.000000110 27 6 0.000000308 0.000000487 0.000000210 28 6 0.000000470 0.000000638 0.000000261 29 6 0.000000521 0.000000665 0.000000245 30 6 0.000000350 0.000000464 0.000000138 31 6 0.000000206 0.000000237 0.000000148 32 1 -0.000000402 0.000000282 0.000000858 33 1 -0.000000154 0.000000289 0.000000488 34 1 0.000000066 0.000000067 0.000000029 35 1 0.000000129 -0.000000066 -0.000000298 36 1 -0.000000283 -0.000000725 -0.000000564 37 1 -0.000000429 -0.000000677 -0.000000382 38 1 -0.000000501 -0.000000708 -0.000000248 39 1 -0.000000052 -0.000000148 -0.000000047 40 1 0.000000011 -0.000000122 -0.000000160 41 1 0.000000352 0.000000493 0.000000184 42 1 0.000000577 0.000000783 0.000000274 43 1 0.000000365 0.000000439 0.000000106 44 1 -0.000000191 -0.000000014 0.000000112 45 1 -0.000000212 -0.000000154 0.000000091 46 1 0.000000395 0.000000154 -0.000000339 47 1 0.000000386 -0.000000023 -0.000000547 48 1 0.000000481 0.000000247 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 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 0.000000377 RMS 0.000000085 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= -2.27D-12 DEPred=-1.66D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.91966587D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.17121 0.82879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 -0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 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A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 -0.00000 0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 0.00000 -0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23100 0.00000 -0.00001 0.00001 0.00000 1.23100 D6 -0.87996 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.713248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973885 7.928281 6.666803 2 9 0 -2.010747 10.807662 2.820752 3 9 0 2.349033 9.406375 -0.071942 4 8 0 1.087322 8.425783 4.448304 5 7 0 1.127514 11.186793 5.096718 6 7 0 2.119151 10.907705 5.972497 7 7 0 2.735297 12.582042 4.589409 8 7 0 -0.487341 7.382543 6.488938 9 7 0 3.761447 4.252669 11.999749 10 6 0 3.055856 11.767549 5.628254 11 6 0 1.517445 12.184122 4.282645 12 6 0 -0.104812 10.428553 5.106723 13 6 0 -0.056360 9.192572 4.169300 14 6 0 -1.346823 8.332246 4.367483 15 6 0 -1.354397 7.107829 3.441631 16 6 0 -1.471163 7.876923 5.798361 17 6 0 -2.190551 7.235664 8.031535 18 6 0 -0.870972 7.018653 7.765214 19 6 0 2.981956 4.723755 11.286244 20 6 0 0.123616 6.437368 8.684356 21 6 0 -0.112450 6.380387 10.061761 22 6 0 0.818406 5.817849 10.916932 23 6 0 2.013404 5.306385 10.402798 24 6 0 2.264281 5.366609 9.029850 25 6 0 1.324651 5.928325 8.182144 26 6 0 0.058728 9.653788 2.719805 27 6 0 1.168871 9.310358 1.952779 28 6 0 1.266870 9.753464 0.645392 29 6 0 0.295532 10.538312 0.050609 30 6 0 -0.817125 10.888794 0.804690 31 6 0 -0.912046 10.444199 2.109786 32 1 0 4.002377 11.814609 6.147863 33 1 0 0.888591 12.583499 3.500069 34 1 0 0.945328 8.005938 5.317360 35 1 0 -2.208095 8.961247 4.132515 36 1 0 -2.740492 7.011578 8.932618 37 1 0 -1.024800 6.794695 10.475525 38 1 0 0.629658 5.779508 11.983402 39 1 0 3.192117 4.971314 8.633043 40 1 0 1.514377 5.970728 7.116906 41 1 0 1.950870 8.701032 2.384546 42 1 0 0.412449 10.864226 -0.975669 43 1 0 -1.611966 11.500783 0.395476 44 1 0 -0.927153 11.085594 4.823352 45 1 0 -0.254341 10.104961 6.136240 46 1 0 -0.464683 6.500667 3.615427 47 1 0 -2.238520 6.494262 3.627266 48 1 0 -1.365784 7.414810 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900060 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654315 4.233238 4.794382 0.000000 5 N 5.468505 3.895182 5.601521 2.836411 0.000000 6 N 5.941216 5.196111 6.232341 3.089947 1.352118 7 N 7.652961 5.366703 5.653517 4.473278 2.188389 8 N 2.551934 5.244788 7.428732 2.780666 4.361004 9 N 9.344256 12.670444 13.201565 9.032726 10.132695 10 C 7.223319 5.871449 6.210231 4.053986 2.082861 11 C 6.630870 4.059546 5.231620 3.786497 1.345149 12 C 4.113003 3.000330 5.821063 2.421938 1.446947 13 C 4.043255 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701029 3.808550 5.598563 2.951675 5.053428 16 C 1.736377 4.212664 7.168931 2.944443 4.266224 17 C 1.719250 6.320107 9.538666 5.000038 5.935834 18 C 2.540900 6.332723 8.802878 4.100832 5.337435 19 C 8.190253 11.558787 12.301866 8.003254 9.138930 20 C 3.985956 7.618190 9.510007 4.777725 6.036223 21 C 4.702077 8.696926 10.858519 6.093767 7.020734 22 C 6.074454 9.922221 11.660861 6.979741 7.924393 23 C 6.760550 10.195355 11.253565 6.785593 7.969848 24 C 6.291624 9.296979 9.958389 5.633324 7.115919 25 C 4.977297 7.979808 9.015327 4.498353 6.100016 26 C 5.268103 2.371569 3.619470 2.356632 3.023594 27 C 6.426086 3.620120 2.345527 2.648918 3.661566 28 C 7.587668 4.072628 1.343917 4.032012 4.678478 29 C 7.827859 3.614576 2.348014 4.942614 5.155185 30 C 6.912353 2.344317 3.604249 4.792626 4.721433 31 C 5.598878 1.358205 4.058528 3.679693 3.692291 32 H 8.002567 6.945594 6.871616 4.782278 3.124723 33 H 6.827736 3.467165 4.998627 4.269103 2.134750 34 H 4.145752 4.777143 5.742489 0.975546 3.193699 35 H 2.841843 2.273525 6.216350 3.353538 4.124201 36 H 2.455348 7.231715 10.616988 6.063103 6.863529 37 H 4.426094 8.698940 11.377727 6.591578 7.270114 38 H 6.772663 10.779992 12.705972 7.999370 8.770006 39 H 7.115429 9.742458 9.805984 5.820272 7.443142 40 H 4.917225 7.367453 8.011233 3.651179 5.606974 41 H 6.571764 4.508056 2.586576 2.254013 3.769986 42 H 8.859708 4.504208 2.586969 5.985060 6.122846 43 H 7.344872 2.553704 4.504946 5.759097 5.450231 44 H 4.189994 2.293868 6.125119 3.357583 2.075242 45 H 3.523543 3.817226 6.768094 2.732915 2.039728 46 H 4.200603 4.644569 5.473283 2.609305 5.166148 47 H 3.440343 4.394060 6.573445 3.932696 5.958969 48 H 4.593711 3.479814 4.883600 3.355279 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414440 6.405341 0.000000 9 N 9.127673 11.195739 7.630029 0.000000 10 C 1.317288 1.358439 5.702920 9.877612 0.000000 11 C 2.201565 1.317425 5.651731 11.291466 2.085883 12 C 2.434165 3.601575 3.366753 10.030120 3.471991 13 C 3.305457 4.411161 2.973663 10.014700 4.294757 14 C 4.606738 5.896924 2.478148 10.049321 5.724896 15 C 5.736713 6.928924 3.180147 10.371363 6.778247 16 C 4.701736 6.426041 1.299698 8.886655 5.971583 17 C 6.024704 8.043380 2.302629 7.750566 7.337474 18 C 5.222969 7.351340 1.381473 6.858663 6.522161 19 C 8.198877 10.327687 6.489939 1.156987 9.035117 20 C 5.596450 7.832399 2.467079 5.385031 6.807981 21 C 6.496056 8.747389 3.729601 4.825977 7.662614 22 C 7.214293 9.458664 4.874461 3.504821 8.268931 23 C 7.142376 9.340867 5.087480 2.591568 8.101210 24 C 6.330262 8.485390 4.253427 3.507516 7.291740 25 C 5.505270 7.692179 2.874893 4.829069 6.604238 26 C 4.049402 4.385671 4.434311 11.357798 4.680795 27 C 4.428621 4.484353 5.199639 11.543105 4.807038 28 C 5.516947 5.070740 6.545652 12.860913 5.664444 29 C 6.207318 5.543464 7.212757 13.939291 6.343543 30 C 5.943762 5.459935 6.686795 13.796044 6.248117 31 C 4.931889 4.901225 5.360139 12.569326 5.465813 32 H 2.097562 2.150169 6.317998 9.564808 1.080791 33 H 3.230396 2.144058 6.154386 12.243389 3.145152 34 H 3.198018 4.967356 1.952885 8.165285 4.324430 35 H 5.089135 6.144593 3.317534 10.940727 6.149939 36 H 6.896250 8.937438 3.344529 7.700265 8.193640 37 H 6.861381 9.070726 4.065378 5.629681 8.054630 38 H 8.040397 10.265442 5.831512 3.484193 9.062614 39 H 6.593217 8.630345 4.893836 3.489311 7.432102 40 H 5.103839 7.182503 2.528723 5.642978 6.180240 41 H 4.215580 4.531996 4.952708 10.747942 4.598495 42 H 7.154839 6.270295 8.285656 14.942889 7.170453 43 H 6.736181 6.136521 7.440092 14.699247 7.017243 44 H 3.260697 3.963285 4.084139 10.962322 4.120351 45 H 2.510911 4.179300 2.755040 9.206335 3.738937 46 H 5.626185 6.940578 3.005875 9.654560 6.647233 47 H 6.630828 7.919951 3.470567 10.541480 7.735756 48 H 6.094844 6.952464 4.187732 11.337918 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382171 1.552018 0.000000 14 C 4.800852 2.546286 1.563564 0.000000 15 C 5.892667 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975919 2.527141 1.506715 2.481796 17 C 7.231227 4.806180 4.827123 3.916586 4.667195 18 C 6.671948 4.391126 4.280200 3.673763 4.351438 19 C 10.336937 8.958757 8.936027 8.923496 9.275004 20 C 7.371770 5.364810 5.292378 4.938435 5.488187 21 C 8.350933 6.398446 6.529367 6.144773 6.774786 22 C 9.221272 7.474587 7.595032 7.342050 7.890833 23 C 9.219844 7.666280 7.631702 7.541352 7.940096 24 C 8.340996 6.828382 6.606687 6.600965 6.881487 25 C 7.374162 5.635035 5.354009 5.240920 5.571444 26 C 3.312539 2.514833 1.525451 2.537102 2.999977 27 C 3.715952 3.580502 2.535355 3.621631 3.665337 28 C 4.381837 4.716009 3.805715 4.764999 4.657186 29 C 4.702328 5.073127 4.347236 5.118540 5.097991 30 C 4.384548 4.384827 3.844026 4.417014 4.640885 31 C 3.694735 3.103789 2.557414 3.121950 3.619510 32 H 3.128972 4.458040 5.221411 6.626503 7.627089 33 H 1.080455 2.865655 3.583181 4.880843 5.917548 34 H 4.342255 2.648816 1.931197 2.502539 3.100596 35 H 4.928398 2.743332 2.164447 1.092082 2.154363 36 H 8.155213 5.767149 5.886468 4.952469 5.664050 37 H 8.594225 6.547926 6.815876 6.306817 7.048571 38 H 10.055292 8.333173 8.554520 8.271951 8.869202 39 H 8.588079 7.286023 6.949578 7.077630 7.224005 40 H 6.829298 5.151195 4.640676 4.617636 4.799011 41 H 3.990307 3.823664 2.730554 3.865594 3.818444 42 H 5.532902 6.119875 5.430001 6.168892 6.061749 43 H 5.036889 5.061328 4.689296 5.087904 5.351957 44 H 2.734079 1.090068 2.183941 2.822209 4.232529 45 H 3.301204 1.089484 2.177269 2.732130 4.177779 46 H 6.056044 4.216842 2.778463 2.167588 1.091073 47 H 6.849182 4.713825 3.512335 2.172839 1.092061 48 H 5.884252 4.246037 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540554 4.933105 3.762760 2.453494 2.418334 25 C 4.158850 3.753460 2.486645 3.719285 1.397793 26 C 3.869796 6.254682 5.767532 10.307006 6.776831 27 C 4.879858 7.248540 6.572463 10.556408 7.393291 28 C 6.129545 8.535115 7.920949 11.893999 8.770887 29 C 6.575778 8.987951 8.559431 12.933114 9.559753 30 C 5.868209 8.213339 7.964282 12.739847 9.098863 31 C 4.528698 6.855391 6.612104 11.493220 7.768671 32 H 6.751826 7.928891 7.026133 8.816145 7.098824 33 H 5.744775 7.656019 7.228764 11.259763 8.076938 34 H 2.467273 4.218270 3.204008 7.109722 3.804245 35 H 2.119875 4.263836 4.331059 9.801470 5.703165 36 H 3.490500 1.079167 2.204085 6.596976 2.931632 37 H 4.821444 2.743450 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870452 4.631783 2.672999 3.401125 40 H 3.779629 4.020336 2.684835 4.592614 2.146828 41 H 4.903427 7.154519 6.304346 9.804187 6.939065 42 H 7.639336 10.053447 9.635281 13.952141 10.629984 43 H 6.507177 8.765580 8.657459 13.625015 9.866911 44 H 3.397375 5.168226 5.019732 9.875378 6.133308 45 H 2.561049 3.946380 3.543880 8.121178 4.481850 46 H 2.769888 4.798004 4.201679 8.595240 5.103345 47 H 2.685934 4.466493 4.389508 9.436525 5.581852 48 H 3.436698 5.699864 5.407986 10.257079 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040447 9.082094 9.041518 7.941098 6.731923 27 C 8.716771 9.626862 9.388708 8.175452 7.089950 28 C 10.096940 11.008848 10.748990 9.515170 8.452080 29 C 10.847948 11.858885 11.725697 10.547477 9.403879 30 C 10.320643 11.430087 11.458572 10.375107 9.144413 31 C 8.965926 10.097693 10.184765 9.151954 7.891100 32 H 7.860099 8.297157 8.026048 7.273481 6.779148 33 H 9.084959 10.039363 10.093030 9.195352 8.148822 34 H 5.125490 6.013239 5.855770 4.742180 3.559122 35 H 6.797686 8.066535 8.396161 7.543703 6.170770 36 H 2.929159 4.245969 5.260099 5.269073 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077270 8.707462 7.441550 6.456949 42 H 11.924982 12.925350 12.764096 11.565616 10.443216 43 H 11.041018 12.202602 12.315046 11.278555 10.015398 44 H 7.088275 8.241834 8.554317 7.783743 6.553588 45 H 5.413160 6.510387 6.809737 6.096590 4.911540 46 H 6.457070 7.444765 7.323635 6.168412 4.938035 47 H 6.777601 7.933572 8.086887 7.122832 5.810627 48 H 7.837584 8.941631 8.944113 7.835836 6.553233 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647899 6.481397 7.248872 7.254945 33 H 3.143357 3.631269 4.037497 4.053799 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759320 4.034479 4.986283 5.041551 4.089578 36 H 7.308622 8.323801 9.604948 10.027233 9.208440 37 H 8.336645 9.153029 10.518440 11.155126 10.503801 38 H 10.057347 10.647583 12.031161 12.851047 12.375847 39 H 8.167624 8.218683 9.506740 10.632021 10.600647 40 H 5.917630 6.159603 7.500056 8.501821 8.334707 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957172 4.024982 45 H 3.460288 4.489796 5.708506 6.125770 5.418168 46 H 3.319378 3.650652 4.732872 5.439525 5.223037 47 H 4.010416 4.727009 5.639302 5.963911 5.412874 48 H 2.673589 3.195731 3.931865 4.243828 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506584 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953913 4.925427 0.000000 35 H 2.823176 7.125536 4.807303 3.501507 0.000000 36 H 7.853480 8.734429 8.586567 5.257768 5.208230 37 H 9.127825 8.318696 9.264356 5.652891 6.806462 38 H 11.028349 9.047164 10.877880 7.035108 8.933797 39 H 9.452487 7.325526 9.465676 5.025013 8.083107 40 H 7.139378 6.424961 7.563191 2.775655 5.630861 41 H 3.363095 5.297697 4.176886 3.177368 4.518860 42 H 3.383894 8.033400 4.818178 6.932242 6.048315 43 H 2.131928 8.044209 4.130806 6.555810 4.557419 44 H 2.788379 5.156167 2.700319 3.637927 2.575057 45 H 4.093896 4.587229 3.794580 2.552581 3.023268 46 H 4.244824 7.389576 6.232616 2.674051 3.059627 47 H 4.434443 8.579527 6.846444 3.908768 2.518376 48 H 3.076385 7.890697 5.746288 3.772766 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317585 0.000000 38 H 4.709903 2.457952 0.000000 39 H 6.280786 4.949933 4.294679 0.000000 40 H 4.741740 4.290299 4.949957 2.472309 0.000000 41 H 8.230455 8.829081 10.120224 7.382087 5.480904 42 H 11.088647 12.237508 13.922609 11.609493 9.521047 43 H 9.711299 11.139992 13.116321 11.557279 9.248413 44 H 6.063982 7.097070 9.046796 8.298587 6.114189 45 H 4.854864 5.511884 7.326684 6.668316 4.602385 46 H 5.806277 6.889203 8.469985 6.394340 4.056830 47 H 5.354097 6.961467 8.863539 7.541153 5.151302 48 H 6.693233 8.111949 9.929903 8.103365 5.716799 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499716 0.000000 45 H 4.572655 7.183337 6.061999 1.771437 0.000000 46 H 3.491643 6.394386 6.056856 4.763876 4.403370 47 H 4.895423 6.878316 5.991851 4.922461 4.823801 48 H 3.557339 5.139907 4.555424 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932234196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000028 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000236 -0.000000477 -0.000000462 2 9 0.000000067 0.000000135 -0.000000055 3 9 0.000000670 0.000000810 0.000000301 4 8 0.000000299 0.000000136 0.000000071 5 7 -0.000000569 0.000000622 0.000000496 6 7 0.000000038 -0.000000179 0.000000462 7 7 -0.000000361 0.000000315 0.000000870 8 7 -0.000000205 -0.000000064 -0.000000487 9 7 -0.000000483 -0.000000426 -0.000000141 10 6 -0.000000238 0.000000422 0.000000799 11 6 -0.000000207 -0.000000175 0.000000321 12 6 -0.000000110 -0.000000019 0.000000107 13 6 -0.000000179 0.000000133 0.000000158 14 6 0.000000252 0.000000173 -0.000000196 15 6 0.000000206 0.000000063 -0.000000348 16 6 0.000000265 -0.000000364 -0.000000218 17 6 -0.000000275 -0.000000506 -0.000000522 18 6 -0.000000123 -0.000000437 -0.000000206 19 6 -0.000000266 -0.000000463 -0.000000063 20 6 -0.000000225 -0.000000385 -0.000000314 21 6 -0.000000380 -0.000000685 -0.000000192 22 6 -0.000000538 -0.000000549 -0.000000307 23 6 -0.000000265 -0.000000475 -0.000000124 24 6 -0.000000196 -0.000000218 -0.000000170 25 6 0.000000043 -0.000000208 -0.000000251 26 6 0.000000312 0.000000249 0.000000118 27 6 0.000000430 0.000000419 0.000000209 28 6 0.000000313 0.000000751 0.000000333 29 6 0.000000539 0.000000607 0.000000170 30 6 0.000000381 0.000000431 0.000000194 31 6 0.000000232 0.000000365 -0.000000041 32 1 -0.000000372 0.000000259 0.000000865 33 1 -0.000000064 0.000000319 0.000000601 34 1 0.000000105 0.000000106 -0.000000059 35 1 0.000000106 -0.000000073 -0.000000224 36 1 -0.000000296 -0.000000671 -0.000000577 37 1 -0.000000437 -0.000000761 -0.000000344 38 1 -0.000000571 -0.000000758 -0.000000268 39 1 -0.000000003 -0.000000094 -0.000000087 40 1 0.000000071 -0.000000081 -0.000000132 41 1 0.000000364 0.000000520 0.000000247 42 1 0.000000571 0.000000767 0.000000324 43 1 0.000000333 0.000000424 0.000000139 44 1 -0.000000165 -0.000000066 0.000000163 45 1 -0.000000273 -0.000000169 0.000000123 46 1 0.000000481 0.000000140 -0.000000325 47 1 0.000000468 -0.000000022 -0.000000572 48 1 0.000000491 0.000000158 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 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 0.000000334 RMS 0.000000071 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= 6.00D-11 DEPred=-4.71D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.98575210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62310 0.37690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.111922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928235 6.666788 2 9 0 -2.010742 10.807683 2.820761 3 9 0 2.349016 9.406361 -0.071949 4 8 0 1.087311 8.425771 4.448297 5 7 0 1.127530 11.186772 5.096727 6 7 0 2.119159 10.907671 5.972511 7 7 0 2.735339 12.581989 4.589418 8 7 0 -0.487348 7.382551 6.488938 9 7 0 3.761474 4.252742 11.999759 10 6 0 3.055879 11.767498 5.628270 11 6 0 1.517484 12.184085 4.282646 12 6 0 -0.104806 10.428548 5.106727 13 6 0 -0.056367 9.192570 4.169299 14 6 0 -1.346835 8.332253 4.367482 15 6 0 -1.354425 7.107843 3.441622 16 6 0 -1.471174 7.876918 5.798357 17 6 0 -2.190567 7.235622 8.031519 18 6 0 -0.870981 7.018641 7.765207 19 6 0 2.981977 4.723813 11.286251 20 6 0 0.123613 6.437371 8.684352 21 6 0 -0.112470 6.380356 10.061753 22 6 0 0.818393 5.817836 10.916927 23 6 0 2.013417 5.306424 10.402801 24 6 0 2.264310 5.366680 9.029858 25 6 0 1.324673 5.928379 8.182149 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168858 9.310349 1.952775 28 6 0 1.266859 9.753459 0.645389 29 6 0 0.295527 10.538321 0.050611 30 6 0 -0.817124 10.888812 0.804697 31 6 0 -0.912046 10.444213 2.109792 32 1 0 4.002397 11.814546 6.147885 33 1 0 0.888642 12.583468 3.500065 34 1 0 0.945320 8.005932 5.317356 35 1 0 -2.208104 8.961264 4.132524 36 1 0 -2.740511 7.011518 8.932596 37 1 0 -1.024840 6.794624 10.475512 38 1 0 0.629632 5.779470 11.983393 39 1 0 3.192166 4.971425 8.633057 40 1 0 1.514414 5.970807 7.116914 41 1 0 1.950852 8.701014 2.384538 42 1 0 0.412446 10.864237 -0.975665 43 1 0 -1.611959 11.500810 0.395488 44 1 0 -0.927139 11.085600 4.823356 45 1 0 -0.254342 10.104954 6.136241 46 1 0 -0.464712 6.500676 3.615406 47 1 0 -2.238549 6.494279 3.627260 48 1 0 -1.365820 7.414831 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794380 0.000000 5 N 5.468538 3.895187 5.601527 2.836407 0.000000 6 N 5.941241 5.196115 6.232356 3.089946 1.352118 7 N 7.652996 5.366712 5.653512 4.473260 2.188389 8 N 2.551934 5.244786 7.428728 2.780661 4.360983 9 N 9.344258 12.670428 13.201551 9.032713 10.132635 10 C 7.223347 5.871457 6.210243 4.053978 2.082861 11 C 6.630909 4.059553 5.231606 3.786477 1.345149 12 C 4.113038 3.000329 5.821064 2.421939 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875506 2.437282 3.847409 15 C 3.701007 3.808548 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168928 2.944443 4.266225 17 C 1.719250 6.320123 9.538664 5.000042 5.935853 18 C 2.540900 6.332728 8.802874 4.100831 5.337429 19 C 8.190256 11.558774 12.301853 8.003241 9.138874 20 C 3.985957 7.618189 9.510001 4.777720 6.036199 21 C 4.702077 8.696932 10.858523 6.093775 7.020734 22 C 6.074454 9.922222 11.660862 6.979744 7.924378 23 C 6.760552 10.195345 11.253555 6.785582 7.969800 24 C 6.291626 9.296961 9.958367 5.633300 7.115845 25 C 4.977300 7.979792 9.015307 4.498328 6.099950 26 C 5.268114 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648916 3.661571 28 C 7.587672 4.072628 1.343918 4.032009 4.678484 29 C 7.827868 3.614576 2.348014 4.942613 5.155192 30 C 6.912367 2.344316 3.604249 4.792625 4.721438 31 C 5.598894 1.358205 4.058528 3.679693 3.692295 32 H 8.002591 6.945601 6.871635 4.782272 3.124724 33 H 6.827781 3.467173 4.998598 4.269081 2.134750 34 H 4.145760 4.777144 5.742488 0.975546 3.193684 35 H 2.841847 2.273530 6.216353 3.353538 4.124200 36 H 2.455347 7.231733 10.616986 6.063108 6.863554 37 H 4.426094 8.698958 11.377742 6.591597 7.270143 38 H 6.772663 10.779997 12.705979 7.999379 8.770005 39 H 7.115432 9.742431 9.805952 5.820236 7.443043 40 H 4.917229 7.367431 8.011201 3.651135 5.606882 41 H 6.571764 4.508056 2.586576 2.254010 3.769989 42 H 8.859716 4.504208 2.586969 5.985058 6.122852 43 H 7.344889 2.553704 4.504946 5.759096 5.450236 44 H 4.190041 2.293866 6.125115 3.357583 2.075242 45 H 3.523578 3.817221 6.768097 2.732919 2.039728 46 H 4.200584 4.644565 5.473267 2.609305 5.166143 47 H 3.440306 4.394063 6.573440 3.932697 5.958968 48 H 4.593691 3.479810 4.883600 3.355287 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414413 6.405314 0.000000 9 N 9.127595 11.195645 7.630030 0.000000 10 C 1.317289 1.358439 5.702891 9.877515 0.000000 11 C 2.201565 1.317425 5.651708 11.291392 2.085883 12 C 2.434166 3.601575 3.366741 10.030085 3.471991 13 C 3.305458 4.411154 2.973657 10.014685 4.294755 14 C 4.606735 5.896919 2.478150 10.049323 5.724892 15 C 5.736713 6.928916 3.180160 10.371391 6.778244 16 C 4.701732 6.426039 1.299697 8.886656 5.971578 17 C 6.024715 8.043398 2.302629 7.750568 7.337486 18 C 5.222954 7.351328 1.381473 6.858664 6.522145 19 C 8.198804 10.327601 6.489940 1.156987 9.035027 20 C 5.596415 7.832364 2.467079 5.385032 6.807942 21 C 6.496048 8.747384 3.729603 4.825977 7.662604 22 C 7.214268 9.458637 4.874463 3.504821 8.268900 23 C 7.142312 9.340795 5.087481 2.591568 8.101133 24 C 6.330167 8.485285 4.253426 3.507516 7.291628 25 C 5.505184 7.692088 2.874891 4.829070 6.604141 26 C 4.049410 4.385669 4.434307 11.357783 4.680800 27 C 4.428632 4.484347 5.199634 11.543090 4.807046 28 C 5.516960 5.070738 6.545648 12.860899 5.664455 29 C 6.207330 5.543467 7.212754 13.939276 6.343555 30 C 5.943771 5.459941 6.686793 13.796028 6.248128 31 C 4.931896 4.901229 5.360136 12.569310 5.465821 32 H 2.097562 2.150169 6.317968 9.564694 1.080792 33 H 3.230396 2.144058 6.154368 12.243324 3.145152 34 H 3.198002 4.967330 1.952881 8.165273 4.324408 35 H 5.089131 6.144594 3.317532 10.940724 6.149937 36 H 6.896267 8.937465 3.344529 7.700269 8.193659 37 H 6.861406 9.070758 4.065382 5.629680 8.054657 38 H 8.040388 10.265434 5.831514 3.484193 9.062601 39 H 6.593092 8.630203 4.893833 3.489312 7.431953 40 H 5.103724 7.182383 2.528721 5.642978 6.180113 41 H 4.215591 4.531984 4.952702 10.747928 4.598500 42 H 7.154852 6.270299 8.285654 14.942875 7.170466 43 H 6.736190 6.136530 7.440090 14.699231 7.017254 44 H 3.260697 3.963288 4.084134 10.962290 4.120352 45 H 2.510910 4.179301 2.755026 9.206303 3.738937 46 H 5.626183 6.940561 3.005894 9.654597 6.647225 47 H 6.630825 7.919944 3.470580 10.541513 7.735751 48 H 6.094850 6.952461 4.187745 11.337947 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800846 2.546285 1.563563 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975925 2.527142 1.506716 2.481795 17 C 7.231249 4.806202 4.827131 3.916586 4.667185 18 C 6.671942 4.391128 4.280201 3.673765 4.351444 19 C 10.336870 8.958725 8.936013 8.923498 9.275030 20 C 7.371744 5.364799 5.292373 4.938437 5.488200 21 C 8.350934 6.398453 6.529373 6.144777 6.774794 22 C 9.221255 7.474583 7.595033 7.342053 7.890846 23 C 9.219787 7.666253 7.631690 7.541354 7.940119 24 C 8.340910 6.828336 6.606664 6.600965 6.881517 25 C 7.374087 5.634993 5.353987 5.240920 5.571471 26 C 3.312530 2.514833 1.525451 2.537102 2.999974 27 C 3.715938 3.580503 2.535355 3.621629 3.665332 28 C 4.381826 4.716009 3.805715 4.764997 4.657180 29 C 4.702323 5.073127 4.347236 5.118541 5.097987 30 C 4.384547 4.384826 3.844026 4.417015 4.640882 31 C 3.694735 3.103788 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221411 6.626499 7.627087 33 H 1.080455 2.865656 3.583170 4.880840 5.917536 34 H 4.342230 2.648811 1.931196 2.502543 3.100607 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155244 5.767175 5.886478 4.952468 5.664037 37 H 8.594259 6.547956 6.815894 6.306823 7.048571 38 H 10.055291 8.333179 8.554526 8.271954 8.869212 39 H 8.587963 7.285961 6.949544 7.077629 7.224041 40 H 6.829195 5.151134 4.640640 4.617635 4.799048 41 H 3.990289 3.823665 2.730554 3.865591 3.818439 42 H 5.532897 6.119875 5.430001 6.168892 6.061745 43 H 5.036892 5.061327 4.689296 5.087906 5.351955 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177778 46 H 6.056026 4.216841 2.778459 2.167587 1.091073 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434583 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306992 6.776826 27 C 4.879856 7.248541 6.572460 10.556395 7.393285 28 C 6.129544 8.535116 7.920947 11.893986 8.770882 29 C 6.575779 8.987956 8.559432 12.933101 9.559749 30 C 5.868213 8.213348 7.964284 12.739833 9.098861 31 C 4.528702 6.855401 6.612107 11.493206 7.768668 32 H 6.751820 7.928899 7.026113 8.816040 7.098778 33 H 5.744779 7.656047 7.228763 11.259704 8.076918 34 H 2.467275 4.218275 3.204008 7.109711 3.804240 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821448 2.743447 2.723896 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903423 7.154517 6.304341 9.804174 6.939058 42 H 7.639337 10.053451 9.635281 13.952128 10.629981 43 H 6.507182 8.765591 8.657462 13.625002 9.866909 44 H 3.397387 5.168258 5.019741 9.875350 6.133302 45 H 2.561053 3.946405 3.543883 8.121148 4.481839 46 H 2.769888 4.797996 4.201689 8.595276 5.103366 47 H 2.685929 4.466473 4.389510 9.436555 5.581865 48 H 3.436698 5.699855 5.407991 10.257106 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082095 9.041507 7.941076 6.731903 27 C 8.716776 9.626863 9.388697 8.175429 7.089929 28 C 10.096944 11.008849 10.748980 9.515149 8.452060 29 C 10.847953 11.858886 11.725687 10.547456 9.403861 30 C 10.320649 11.430088 11.458561 10.375088 9.144396 31 C 8.965932 10.097694 10.184754 9.151934 7.891083 32 H 7.860084 8.297119 8.025959 7.273355 6.779041 33 H 9.084964 10.039351 10.092981 9.195276 8.148757 34 H 5.125497 6.013241 5.855761 4.742157 3.559097 35 H 6.797685 8.066533 8.396158 7.543699 6.170767 36 H 2.929157 4.245969 5.260103 5.269078 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281448 9.077270 8.707451 7.441526 6.456926 42 H 11.924987 12.925351 12.764086 11.565597 10.443199 43 H 11.041024 12.202602 12.315036 11.278536 10.015382 44 H 7.088287 8.241834 8.554295 7.783704 6.553554 45 H 5.413169 6.510384 6.809711 6.096545 4.911497 46 H 6.457085 7.444786 7.323667 6.168452 4.938072 47 H 6.777602 7.933582 8.086913 7.122870 5.810662 48 H 7.837593 8.941645 8.944136 7.835866 6.553260 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647910 6.481413 7.248888 7.254959 33 H 3.143341 3.631243 4.037471 4.053781 3.611994 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308630 8.323803 9.604950 10.027239 9.208451 37 H 8.336661 9.153045 10.518456 11.155142 10.503818 38 H 10.057353 10.647590 12.031167 12.851053 12.375853 39 H 8.167593 8.218650 9.506708 10.631990 10.600618 40 H 5.917598 6.159568 7.500025 8.501794 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903430 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650638 4.732857 5.439513 5.223027 47 H 4.010415 4.727005 5.639299 5.963910 5.412876 48 H 2.673589 3.195732 3.931864 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122779 4.159047 0.000000 34 H 4.436608 4.953892 4.925403 0.000000 35 H 2.823181 7.125533 4.807307 3.501509 0.000000 36 H 7.853492 8.734444 8.586604 5.257772 5.208230 37 H 9.127842 8.318719 9.264394 5.652908 6.806463 38 H 11.028355 9.047146 10.877883 7.035115 8.933796 39 H 9.452458 7.325358 9.465571 5.024980 8.083102 40 H 7.139352 6.424824 7.563100 2.775610 5.630858 41 H 3.363095 5.297707 4.176857 3.177366 4.518860 42 H 3.383894 8.033418 4.818161 6.932242 6.048321 43 H 2.131928 8.044222 4.130805 6.555810 4.557425 44 H 2.788375 5.156168 2.700327 3.637924 2.575058 45 H 4.093894 4.587229 3.794584 2.552579 3.023259 46 H 4.244816 7.389569 6.232594 2.674064 3.059627 47 H 4.434444 8.579522 6.846438 3.908777 2.518379 48 H 3.076382 7.890702 5.746276 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230452 8.829095 10.120230 7.382052 5.480866 42 H 11.088653 12.237524 13.922616 11.609463 9.521020 43 H 9.711313 11.140009 13.116327 11.557251 9.248390 44 H 6.064018 7.097104 9.046806 8.298532 6.114139 45 H 4.854893 5.511916 7.326692 6.668256 4.602325 46 H 5.806266 6.889209 8.470002 6.394387 4.056878 47 H 5.354072 6.961455 8.863542 7.541204 5.151353 48 H 6.693220 8.111951 9.929914 8.103402 5.716834 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491629 6.394373 6.056847 4.763875 4.403372 47 H 4.895418 6.878315 5.991854 4.922465 4.823799 48 H 3.557342 5.139904 4.555420 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940716754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000016 -0.000015 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3096 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000000366 -0.000000492 2 9 0.000000161 0.000000047 -0.000000053 3 9 0.000000552 0.000000880 0.000000395 4 8 0.000000085 0.000000239 0.000000056 5 7 0.000000176 -0.000000354 0.000000031 6 7 -0.000000379 0.000000411 0.000000957 7 7 -0.000000345 0.000000173 0.000000490 8 7 0.000000199 -0.000000408 -0.000000032 9 7 -0.000000202 -0.000000604 0.000000096 10 6 -0.000000442 0.000000006 0.000000625 11 6 -0.000000210 0.000001018 0.000000927 12 6 -0.000000253 -0.000000147 0.000000108 13 6 0.000000262 0.000000096 0.000000021 14 6 0.000000090 -0.000000216 -0.000000248 15 6 0.000000445 0.000000043 -0.000000447 16 6 -0.000000434 0.000000045 -0.000000531 17 6 0.000000053 -0.000000483 -0.000000516 18 6 -0.000000273 -0.000000488 -0.000000047 19 6 -0.000000882 -0.000000158 -0.000000545 20 6 -0.000000179 -0.000000349 -0.000000434 21 6 -0.000000329 -0.000000518 -0.000000390 22 6 -0.000000184 -0.000000700 -0.000000250 23 6 -0.000000200 -0.000000481 -0.000000167 24 6 -0.000000197 -0.000000270 0.000000030 25 6 -0.000000106 -0.000000294 -0.000000017 26 6 0.000000241 0.000000309 0.000000066 27 6 0.000000332 0.000000552 0.000000223 28 6 0.000000670 0.000000571 0.000000228 29 6 0.000000422 0.000000662 0.000000222 30 6 0.000000298 0.000000471 0.000000092 31 6 0.000000153 0.000000272 0.000000205 32 1 -0.000000393 0.000000250 0.000000835 33 1 -0.000000150 0.000000244 0.000000603 34 1 0.000000040 0.000000063 0.000000059 35 1 0.000000137 -0.000000097 -0.000000247 36 1 -0.000000279 -0.000000690 -0.000000568 37 1 -0.000000478 -0.000000673 -0.000000359 38 1 -0.000000557 -0.000000706 -0.000000332 39 1 -0.000000159 -0.000000138 -0.000000067 40 1 0.000000015 -0.000000128 -0.000000170 41 1 0.000000371 0.000000537 0.000000216 42 1 0.000000584 0.000000775 0.000000254 43 1 0.000000344 0.000000404 0.000000091 44 1 -0.000000127 -0.000000042 0.000000165 45 1 -0.000000201 -0.000000100 0.000000127 46 1 0.000000388 0.000000144 -0.000000347 47 1 0.000000406 -0.000000014 -0.000000557 48 1 0.000000478 0.000000209 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001018 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 0.000000561 RMS 0.000000121 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -7.28D-11 DEPred=-3.11D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.24000336D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41236 0.58764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 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-0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.008068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973887 7.928282 6.666805 2 9 0 -2.010746 10.807664 2.820751 3 9 0 2.349032 9.406370 -0.071941 4 8 0 1.087321 8.425782 4.448304 5 7 0 1.127517 11.186793 5.096716 6 7 0 2.119155 10.907704 5.972493 7 7 0 2.735301 12.582038 4.589403 8 7 0 -0.487343 7.382546 6.488940 9 7 0 3.761448 4.252670 11.999748 10 6 0 3.055861 11.767545 5.628248 11 6 0 1.517448 12.184119 4.282641 12 6 0 -0.104810 10.428554 5.106724 13 6 0 -0.056360 9.192573 4.169301 14 6 0 -1.346824 8.332249 4.367485 15 6 0 -1.354401 7.107831 3.441633 16 6 0 -1.471164 7.876926 5.798363 17 6 0 -2.190553 7.235665 8.031536 18 6 0 -0.870973 7.018654 7.765215 19 6 0 2.981957 4.723757 11.286243 20 6 0 0.123615 6.437369 8.684357 21 6 0 -0.112458 6.380370 10.061760 22 6 0 0.818398 5.817832 10.916930 23 6 0 2.013405 5.306386 10.402798 24 6 0 2.264289 5.366628 9.029853 25 6 0 1.324658 5.928344 8.182147 26 6 0 0.058727 9.653788 2.719805 27 6 0 1.168870 9.310356 1.952780 28 6 0 1.266870 9.753460 0.645392 29 6 0 0.295532 10.538310 0.050608 30 6 0 -0.817124 10.888794 0.804690 31 6 0 -0.912045 10.444200 2.109786 32 1 0 4.002383 11.814604 6.147856 33 1 0 0.888593 12.583497 3.500066 34 1 0 0.945328 8.005938 5.317361 35 1 0 -2.208096 8.961251 4.132518 36 1 0 -2.740494 7.011578 8.932619 37 1 0 -1.024815 6.794663 10.475524 38 1 0 0.629644 5.779477 11.983398 39 1 0 3.192131 4.971346 8.633047 40 1 0 1.514391 5.970760 7.116911 41 1 0 1.950868 8.701029 2.384547 42 1 0 0.412450 10.864223 -0.975669 43 1 0 -1.611965 11.500783 0.395475 44 1 0 -0.927151 11.085595 4.823353 45 1 0 -0.254339 10.104962 6.136240 46 1 0 -0.464687 6.500670 3.615428 47 1 0 -2.238524 6.494265 3.627270 48 1 0 -1.365791 7.414812 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900062 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233238 4.794381 0.000000 5 N 5.468508 3.895183 5.601520 2.836412 0.000000 6 N 5.941220 5.196111 6.232338 3.089946 1.352118 7 N 7.652964 5.366702 5.653512 4.473277 2.188389 8 N 2.551934 5.244789 7.428732 2.780666 4.361004 9 N 9.344257 12.670444 13.201562 9.032725 10.132694 10 C 7.223323 5.871449 6.210227 4.053985 2.082861 11 C 6.630873 4.059545 5.231616 3.786496 1.345149 12 C 4.113006 3.000331 5.821063 2.421938 1.446947 13 C 4.043256 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701027 3.808549 5.598563 2.951675 5.053429 16 C 1.736377 4.212665 7.168931 2.944443 4.266224 17 C 1.719250 6.320110 9.538665 5.000038 5.935837 18 C 2.540900 6.332725 8.802877 4.100832 5.337437 19 C 8.190254 11.558788 12.301863 8.003253 9.138929 20 C 3.985957 7.618192 9.510005 4.777725 6.036225 21 C 4.702077 8.696933 10.858523 6.093773 7.020748 22 C 6.074454 9.922228 11.660864 6.979746 7.924405 23 C 6.760551 10.195356 11.253563 6.785592 7.969848 24 C 6.291625 9.296975 9.958381 5.633317 7.115907 25 C 4.977298 7.979803 9.015319 4.498345 6.100003 26 C 5.268104 2.371569 3.619470 2.356631 3.023594 27 C 6.426087 3.620120 2.345527 2.648917 3.661566 28 C 7.587668 4.072628 1.343918 4.032011 4.678477 29 C 7.827861 3.614576 2.348014 4.942614 5.155185 30 C 6.912355 2.344316 3.604249 4.792626 4.721432 31 C 5.598880 1.358205 4.058528 3.679693 3.692290 32 H 8.002571 6.945594 6.871611 4.782277 3.124723 33 H 6.827739 3.467163 4.998625 4.269102 2.134750 34 H 4.145753 4.777143 5.742488 0.975546 3.193699 35 H 2.841843 2.273526 6.216351 3.353538 4.124200 36 H 2.455348 7.231717 10.616987 6.063103 6.863532 37 H 4.426094 8.698953 11.377736 6.591589 7.270138 38 H 6.772663 10.780001 12.705977 7.999378 8.770024 39 H 7.115431 9.742449 9.805971 5.820260 7.443120 40 H 4.917227 7.367443 8.011219 3.651162 5.606947 41 H 6.571764 4.508056 2.586576 2.254012 3.769985 42 H 8.859709 4.504208 2.586969 5.985059 6.122846 43 H 7.344874 2.553704 4.504946 5.759096 5.450231 44 H 4.189996 2.293869 6.125119 3.357583 2.075242 45 H 3.523546 3.817227 6.768094 2.732915 2.039728 46 H 4.200602 4.644568 5.473281 2.609305 5.166147 47 H 3.440339 4.394061 6.573446 3.932696 5.958969 48 H 4.593709 3.479813 4.883603 3.355281 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414441 6.405341 0.000000 9 N 9.127672 11.195738 7.630029 0.000000 10 C 1.317288 1.358439 5.702921 9.877611 0.000000 11 C 2.201566 1.317425 5.651730 11.291465 2.085883 12 C 2.434166 3.601575 3.366752 10.030119 3.471992 13 C 3.305457 4.411160 2.973663 10.014700 4.294756 14 C 4.606738 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928923 3.180147 10.371364 6.778247 16 C 4.701737 6.426042 1.299698 8.886655 5.971584 17 C 6.024708 8.043383 2.302629 7.750567 7.337478 18 C 5.222971 7.351343 1.381473 6.858663 6.522164 19 C 8.198876 10.327686 6.489939 1.156987 9.035116 20 C 5.596452 7.832401 2.467079 5.385031 6.807984 21 C 6.496072 8.747406 3.729603 4.825977 7.662632 22 C 7.214307 9.458679 4.874463 3.504820 8.268947 23 C 7.142376 9.340867 5.087480 2.591568 8.101211 24 C 6.330247 8.485375 4.253426 3.507516 7.291724 25 C 5.505254 7.692163 2.874891 4.829069 6.604221 26 C 4.049401 4.385668 4.434311 11.357797 4.680793 27 C 4.428618 4.484349 5.199639 11.543102 4.807035 28 C 5.516945 5.070736 6.545652 12.860911 5.664440 29 C 6.207316 5.543460 7.212757 13.939289 6.343540 30 C 5.943761 5.459932 6.686796 13.796043 6.248115 31 C 4.931888 4.901222 5.360139 12.569325 5.465812 32 H 2.097562 2.150169 6.318000 9.564807 1.080791 33 H 3.230396 2.144058 6.154386 12.243388 3.145152 34 H 3.198017 4.967355 1.952885 8.165284 4.324429 35 H 5.089135 6.144592 3.317534 10.940727 6.149938 36 H 6.896255 8.937442 3.344529 7.700267 8.193645 37 H 6.861409 9.070755 4.065382 5.629680 8.054660 38 H 8.040418 10.265466 5.831514 3.484193 9.062638 39 H 6.593190 8.630317 4.893833 3.489311 7.432073 40 H 5.103807 7.182472 2.528720 5.642978 6.180207 41 H 4.215577 4.531992 4.952708 10.747939 4.598491 42 H 7.154837 6.270291 8.285656 14.942887 7.170449 43 H 6.736181 6.136518 7.440092 14.699247 7.017241 44 H 3.260698 3.963285 4.084139 10.962321 4.120351 45 H 2.510912 4.179300 2.755039 9.206335 3.738938 46 H 5.626184 6.940575 3.005876 9.654561 6.647231 47 H 6.630828 7.919950 3.470566 10.541480 7.735755 48 H 6.094845 6.952464 4.187733 11.337919 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382169 1.552018 0.000000 14 C 4.800850 2.546285 1.563564 0.000000 15 C 5.892666 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975919 2.527141 1.506715 2.481796 17 C 7.231230 4.806182 4.827124 3.916586 4.667193 18 C 6.671950 4.391128 4.280201 3.673764 4.351438 19 C 10.336936 8.958756 8.936026 8.923496 9.275005 20 C 7.371772 5.364811 5.292378 4.938435 5.488187 21 C 8.350948 6.398456 6.529373 6.144776 6.774784 22 C 9.221285 7.474595 7.595037 7.342052 7.890832 23 C 9.219843 7.666279 7.631701 7.541352 7.940097 24 C 8.340982 6.828372 6.606681 6.600964 6.881490 25 C 7.374147 5.635024 5.354002 5.240918 5.571447 26 C 3.312536 2.514833 1.525451 2.537102 2.999977 27 C 3.715949 3.580501 2.535355 3.621631 3.665337 28 C 4.381834 4.716009 3.805715 4.764999 4.657186 29 C 4.702325 5.073127 4.347236 5.118541 5.097991 30 C 4.384545 4.384827 3.844026 4.417014 4.640885 31 C 3.694733 3.103789 2.557414 3.121950 3.619510 32 H 3.128973 4.458040 5.221410 6.626503 7.627089 33 H 1.080455 2.865655 3.583180 4.880842 5.917546 34 H 4.342253 2.648816 1.931197 2.502540 3.100597 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155216 5.767151 5.886469 4.952468 5.664048 37 H 8.594251 6.547945 6.815888 6.306822 7.048568 38 H 10.055312 8.333186 8.554528 8.271953 8.869200 39 H 8.588055 7.286007 6.949567 7.077627 7.224009 40 H 6.829270 5.151174 4.640662 4.617632 4.799017 41 H 3.990304 3.823663 2.730554 3.865594 3.818444 42 H 5.532899 6.119875 5.430001 6.168892 6.061749 43 H 5.036886 5.061329 4.689296 5.087904 5.351957 44 H 2.734079 1.090068 2.183941 2.822208 4.232528 45 H 3.301205 1.089484 2.177269 2.732130 4.177779 46 H 6.056041 4.216841 2.778462 2.167588 1.091073 47 H 6.849181 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933107 3.762760 2.453493 2.418334 25 C 4.158849 3.753462 2.486645 3.719285 1.397793 26 C 3.869796 6.254683 5.767533 10.307005 6.776831 27 C 4.879858 7.248540 6.572463 10.556406 7.393290 28 C 6.129545 8.535115 7.920949 11.893997 8.770886 29 C 6.575778 8.987952 8.559432 12.933113 9.559753 30 C 5.868210 8.213340 7.964283 12.739846 9.098864 31 C 4.528698 6.855392 6.612105 11.493219 7.768672 32 H 6.751828 7.928896 7.026136 8.816145 7.098827 33 H 5.744774 7.656021 7.228765 11.259762 8.076939 34 H 2.467274 4.218271 3.204009 7.109721 3.804245 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821448 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.672999 3.401125 40 H 3.779627 4.020340 2.684836 4.592614 2.146828 41 H 4.903426 7.154519 6.304345 9.804185 6.939064 42 H 7.639336 10.053447 9.635281 13.952139 10.629984 43 H 6.507177 8.765581 8.657460 13.625015 9.866912 44 H 3.397375 5.168228 5.019733 9.875377 6.133308 45 H 2.561049 3.946383 3.543882 8.121177 4.481851 46 H 2.769888 4.798004 4.201680 8.595242 5.103346 47 H 2.685932 4.466489 4.389506 9.436524 5.581850 48 H 3.436698 5.699863 5.407986 10.257080 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082099 9.041518 7.941092 6.731916 27 C 8.716776 9.626866 9.388707 8.175444 7.089943 28 C 10.096944 11.008851 10.748989 9.515163 8.452073 29 C 10.847953 11.858889 11.725696 10.547470 9.403872 30 C 10.320649 11.430092 11.458571 10.375101 9.144407 31 C 8.965933 10.097698 10.184765 9.151948 7.891094 32 H 7.860119 8.297175 8.026049 7.273464 6.779131 33 H 9.084972 10.039374 10.093029 9.195340 8.148809 34 H 5.125496 6.013244 5.855770 4.742174 3.559114 35 H 6.797688 8.066537 8.396161 7.543701 6.170768 36 H 2.929157 4.245968 5.260101 5.269077 4.273414 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281448 9.077273 8.707460 7.441542 6.456941 42 H 11.924987 12.925354 12.764095 11.565610 10.443210 43 H 11.041024 12.202607 12.315046 11.278549 10.015392 44 H 7.088285 8.241842 8.554317 7.783734 6.553578 45 H 5.413172 6.510396 6.809736 6.096580 4.911528 46 H 6.457069 7.444764 7.323636 6.168416 4.938040 47 H 6.777595 7.933567 8.086886 7.122835 5.810631 48 H 7.837583 8.941630 8.944114 7.835839 6.553236 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647895 6.481393 7.248868 7.254943 33 H 3.143355 3.631267 4.037495 4.053797 3.612000 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089579 36 H 7.308623 8.323801 9.604948 10.027233 9.208441 37 H 8.336656 9.153039 10.518450 11.155136 10.503812 38 H 10.057355 10.647590 12.031167 12.851054 12.375855 39 H 8.167613 8.218671 9.506728 10.632009 10.600636 40 H 5.917617 6.159589 7.500043 8.501809 8.334696 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973030 4.903435 4.957173 4.024983 45 H 3.460288 4.489795 5.708506 6.125770 5.418168 46 H 3.319376 3.650650 4.732869 5.439523 5.223035 47 H 4.010416 4.727009 5.639303 5.963912 5.412875 48 H 2.673590 3.195734 3.931867 4.243829 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506582 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953912 4.925426 0.000000 35 H 2.823177 7.125535 4.807301 3.501508 0.000000 36 H 7.853481 8.734435 8.586570 5.257769 5.208229 37 H 9.127837 8.318728 9.264380 5.652902 6.806467 38 H 11.028357 9.047192 10.877898 7.035115 8.933800 39 H 9.452477 7.325494 9.465654 5.025002 8.083103 40 H 7.139367 6.424927 7.563166 2.775638 5.630857 41 H 3.363095 5.297693 4.176884 3.177367 4.518860 42 H 3.383894 8.033396 4.818176 6.932242 6.048317 43 H 2.131928 8.044207 4.130804 6.555810 4.557420 44 H 2.788380 5.156168 2.700319 3.637926 2.575055 45 H 4.093897 4.587231 3.794580 2.552580 3.023268 46 H 4.244823 7.389574 6.232613 2.674051 3.059627 47 H 4.434444 8.579526 6.846443 3.908768 2.518377 48 H 3.076385 7.890697 5.746287 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829090 10.120229 7.382074 5.480889 42 H 11.088648 12.237519 13.922616 11.609481 9.521035 43 H 9.711301 11.140004 13.116330 11.557269 9.248402 44 H 6.063984 7.097089 9.046809 8.298572 6.114170 45 H 4.854867 5.511905 7.326698 6.668299 4.602364 46 H 5.806277 6.889201 8.469983 6.394345 4.056838 47 H 5.354093 6.961458 8.863531 7.541160 5.151312 48 H 6.693231 8.111948 9.929902 8.103368 5.716804 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955854 4.499717 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491641 6.394383 6.056853 4.763874 4.403370 47 H 4.895424 6.878317 5.991853 4.922461 4.823801 48 H 3.557342 5.139908 4.555423 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932831195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000025 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2855 2398. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000213 -0.000000495 -0.000000457 2 9 0.000000093 0.000000127 -0.000000012 3 9 0.000000650 0.000000814 0.000000319 4 8 0.000000212 0.000000159 0.000000081 5 7 -0.000000393 0.000000156 0.000000589 6 7 -0.000000361 0.000000146 0.000000339 7 7 0.000000023 0.000000322 0.000000914 8 7 -0.000000126 -0.000000024 -0.000000380 9 7 -0.000000459 -0.000000399 -0.000000120 10 6 -0.000000260 0.000000374 0.000000659 11 6 -0.000000311 -0.000000087 0.000000623 12 6 0.000000012 0.000000076 0.000000156 13 6 -0.000000070 0.000000130 0.000000045 14 6 0.000000188 0.000000078 -0.000000233 15 6 0.000000318 0.000000090 -0.000000346 16 6 0.000000297 -0.000000383 -0.000000128 17 6 -0.000000330 -0.000000587 -0.000000488 18 6 -0.000000116 -0.000000323 -0.000000476 19 6 -0.000000324 -0.000000471 -0.000000113 20 6 -0.000000228 -0.000000417 -0.000000209 21 6 -0.000000375 -0.000000667 -0.000000180 22 6 -0.000000442 -0.000000608 -0.000000312 23 6 -0.000000308 -0.000000435 -0.000000123 24 6 -0.000000127 -0.000000228 -0.000000087 25 6 0.000000011 -0.000000226 -0.000000274 26 6 0.000000250 0.000000282 0.000000108 27 6 0.000000373 0.000000460 0.000000188 28 6 0.000000342 0.000000724 0.000000302 29 6 0.000000523 0.000000617 0.000000237 30 6 0.000000391 0.000000436 0.000000171 31 6 0.000000272 0.000000291 -0.000000005 32 1 -0.000000415 0.000000260 0.000000831 33 1 -0.000000169 0.000000352 0.000000473 34 1 0.000000073 0.000000068 0.000000007 35 1 0.000000116 -0.000000080 -0.000000257 36 1 -0.000000304 -0.000000708 -0.000000556 37 1 -0.000000463 -0.000000752 -0.000000378 38 1 -0.000000567 -0.000000756 -0.000000301 39 1 -0.000000039 -0.000000074 -0.000000082 40 1 0.000000043 -0.000000067 -0.000000155 41 1 0.000000359 0.000000500 0.000000222 42 1 0.000000573 0.000000772 0.000000306 43 1 0.000000352 0.000000434 0.000000125 44 1 -0.000000182 -0.000000044 0.000000154 45 1 -0.000000244 -0.000000153 0.000000085 46 1 0.000000438 0.000000143 -0.000000334 47 1 0.000000433 -0.000000025 -0.000000565 48 1 0.000000484 0.000000196 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 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 0.000000395 RMS 0.000000078 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= 7.32D-11 DEPred=-6.01D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.44698327D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58317 0.41683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 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D115 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.907994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928261 6.666797 2 9 0 -2.010745 10.807672 2.820755 3 9 0 2.349025 9.406366 -0.071945 4 8 0 1.087316 8.425778 4.448301 5 7 0 1.127522 11.186783 5.096722 6 7 0 2.119155 10.907689 5.972504 7 7 0 2.735320 12.582013 4.589411 8 7 0 -0.487345 7.382548 6.488939 9 7 0 3.761460 4.252704 11.999753 10 6 0 3.055869 11.767521 5.628260 11 6 0 1.517464 12.184104 4.282646 12 6 0 -0.104809 10.428551 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346829 8.332250 4.367483 15 6 0 -1.354412 7.107836 3.441628 16 6 0 -1.471169 7.876922 5.798360 17 6 0 -2.190559 7.235646 8.031528 18 6 0 -0.870977 7.018648 7.765211 19 6 0 2.981966 4.723783 11.286246 20 6 0 0.123614 6.437370 8.684354 21 6 0 -0.112463 6.380365 10.061757 22 6 0 0.818397 5.817835 10.916929 23 6 0 2.013411 5.306404 10.402799 24 6 0 2.264298 5.366651 9.029855 25 6 0 1.324665 5.928359 8.182147 26 6 0 0.058724 9.653789 2.719805 27 6 0 1.168865 9.310353 1.952778 28 6 0 1.266865 9.753460 0.645390 29 6 0 0.295530 10.538315 0.050609 30 6 0 -0.817125 10.888802 0.804693 31 6 0 -0.912046 10.444206 2.109788 32 1 0 4.002389 11.814574 6.147871 33 1 0 0.888617 12.583485 3.500068 34 1 0 0.945324 8.005936 5.317358 35 1 0 -2.208100 8.961256 4.132520 36 1 0 -2.740502 7.011551 8.932609 37 1 0 -1.024825 6.794647 10.475518 38 1 0 0.629640 5.779477 11.983396 39 1 0 3.192147 4.971381 8.633051 40 1 0 1.514401 5.970780 7.116912 41 1 0 1.950861 8.701023 2.384543 42 1 0 0.412448 10.864229 -0.975668 43 1 0 -1.611963 11.500795 0.395480 44 1 0 -0.927146 11.085598 4.823353 45 1 0 -0.254342 10.104959 6.136240 46 1 0 -0.464698 6.500672 3.615418 47 1 0 -2.238535 6.494271 3.627266 48 1 0 -1.365804 7.414820 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468521 3.895186 5.601524 2.836409 0.000000 6 N 5.941228 5.196114 6.232349 3.089947 1.352118 7 N 7.652978 5.366708 5.653511 4.473267 2.188389 8 N 2.551934 5.244788 7.428730 2.780663 4.360993 9 N 9.344257 12.670437 13.201557 9.032720 10.132665 10 C 7.223332 5.871454 6.210235 4.053980 2.082861 11 C 6.630889 4.059550 5.231613 3.786487 1.345149 12 C 4.113020 3.000330 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847410 15 C 3.701018 3.808549 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320116 9.538665 5.000039 5.935843 18 C 2.540900 6.332727 8.802876 4.100832 5.337432 19 C 8.190254 11.558781 12.301858 8.003247 9.138902 20 C 3.985957 7.618190 9.510003 4.777723 6.036212 21 C 4.702077 8.696933 10.858523 6.093773 7.020739 22 C 6.074454 9.922225 11.660863 6.979744 7.924390 23 C 6.760552 10.195351 11.253559 6.785587 7.969825 24 C 6.291626 9.296969 9.958375 5.633310 7.115878 25 C 4.977299 7.979799 9.015314 4.498338 6.099978 26 C 5.268109 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032010 4.678481 29 C 7.827864 3.614576 2.348014 4.942613 5.155189 30 C 6.912361 2.344316 3.604249 4.792626 4.721437 31 C 5.598887 1.358205 4.058528 3.679693 3.692294 32 H 8.002578 6.945598 6.871622 4.782273 3.124723 33 H 6.827758 3.467171 4.998614 4.269093 2.134750 34 H 4.145756 4.777143 5.742488 0.975546 3.193691 35 H 2.841845 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231724 10.616987 6.063105 6.863541 37 H 4.426094 8.698955 11.377738 6.591592 7.270137 38 H 6.772663 10.779999 12.705977 7.999377 8.770012 39 H 7.115431 9.742442 9.805963 5.820250 7.443085 40 H 4.917228 7.367439 8.011212 3.651151 5.606918 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859712 4.504208 2.586969 5.985059 6.122850 43 H 7.344881 2.553704 4.504946 5.759096 5.450235 44 H 4.190017 2.293868 6.125117 3.357583 2.075242 45 H 3.523559 3.817224 6.768095 2.732917 2.039728 46 H 4.200594 4.644567 5.473275 2.609305 5.166146 47 H 3.440324 4.394062 6.573444 3.932696 5.958969 48 H 4.593701 3.479812 4.883602 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414427 6.405327 0.000000 9 N 9.127634 11.195692 7.630029 0.000000 10 C 1.317288 1.358439 5.702905 9.877563 0.000000 11 C 2.201565 1.317425 5.651719 11.291429 2.085883 12 C 2.434166 3.601575 3.366747 10.030103 3.471991 13 C 3.305458 4.411157 2.973660 10.014693 4.294755 14 C 4.606737 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180153 10.371376 6.778245 16 C 4.701733 6.426039 1.299698 8.886655 5.971580 17 C 6.024708 8.043388 2.302629 7.750567 7.337479 18 C 5.222961 7.351334 1.381473 6.858663 6.522152 19 C 8.198840 10.327643 6.489939 1.156987 9.035071 20 C 5.596433 7.832381 2.467079 5.385031 6.807961 21 C 6.496057 8.747392 3.729603 4.825976 7.662615 22 C 7.214285 9.458656 4.874463 3.504820 8.268921 23 C 7.142344 9.340831 5.087480 2.591568 8.101171 24 C 6.330210 8.485331 4.253426 3.507516 7.291678 25 C 5.505221 7.692127 2.874891 4.829069 6.604182 26 C 4.049407 4.385669 4.434309 11.357791 4.680796 27 C 4.428627 4.484348 5.199637 11.543097 4.807040 28 C 5.516954 5.070736 6.545650 12.860905 5.664448 29 C 6.207325 5.543464 7.212755 13.939283 6.343549 30 C 5.943768 5.459938 6.686795 13.796036 6.248122 31 C 4.931893 4.901227 5.360138 12.569318 5.465817 32 H 2.097562 2.150169 6.317982 9.564750 1.080791 33 H 3.230396 2.144058 6.154377 12.243357 3.145152 34 H 3.198010 4.967341 1.952883 8.165278 4.324417 35 H 5.089133 6.144593 3.317533 10.940725 6.149937 36 H 6.896257 8.937451 3.344529 7.700268 8.193649 37 H 6.861403 9.070752 4.065382 5.629680 8.054654 38 H 8.040400 10.265447 5.831514 3.484193 9.062616 39 H 6.593146 8.630263 4.893833 3.489311 7.432016 40 H 5.103770 7.182431 2.528721 5.642978 6.180163 41 H 4.215586 4.531986 4.952705 10.747933 4.598495 42 H 7.154847 6.270296 8.285655 14.942881 7.170459 43 H 6.736187 6.136526 7.440091 14.699239 7.017249 44 H 3.260698 3.963287 4.084137 10.962307 4.120352 45 H 2.510911 4.179301 2.755033 9.206320 3.738938 46 H 5.626184 6.940568 3.005884 9.654577 6.647227 47 H 6.630827 7.919947 3.470573 10.541495 7.735752 48 H 6.094849 6.952462 4.187738 11.337931 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975921 2.527141 1.506716 2.481796 17 C 7.231238 4.806191 4.827127 3.916586 4.667190 18 C 6.671945 4.391128 4.280201 3.673764 4.351441 19 C 10.336904 8.958741 8.936020 8.923497 9.275016 20 C 7.371757 5.364805 5.292376 4.938436 5.488193 21 C 8.350939 6.398454 6.529373 6.144776 6.774789 22 C 9.221268 7.474589 7.595035 7.342052 7.890838 23 C 9.219816 7.666267 7.631696 7.541353 7.940107 24 C 8.340948 6.828356 6.606673 6.600965 6.881502 25 C 7.374119 5.635011 5.353996 5.240920 5.571458 26 C 3.312536 2.514833 1.525451 2.537102 2.999976 27 C 3.715946 3.580502 2.535355 3.621630 3.665335 28 C 4.381833 4.716009 3.805715 4.764998 4.657184 29 C 4.702327 5.073127 4.347236 5.118541 5.097990 30 C 4.384549 4.384827 3.844026 4.417015 4.640884 31 C 3.694736 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583176 4.880842 5.917543 34 H 4.342242 2.648813 1.931197 2.502541 3.100602 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155227 5.767162 5.886473 4.952468 5.664043 37 H 8.594251 6.547949 6.815890 6.306822 7.048569 38 H 10.055299 8.333182 8.554526 8.271954 8.869205 39 H 8.588013 7.285987 6.949557 7.077628 7.224023 40 H 6.829237 5.151157 4.640653 4.617634 4.799031 41 H 3.990298 3.823664 2.730554 3.865593 3.818442 42 H 5.532901 6.119875 5.430001 6.168893 6.061748 43 H 5.036892 5.061328 4.689296 5.087905 5.351956 44 H 2.734081 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089483 2.177269 2.732128 4.177778 46 H 6.056035 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701689 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762760 2.453493 2.418334 25 C 4.158849 3.753463 2.486646 3.719285 1.397793 26 C 3.869797 6.254686 5.767533 10.306999 6.776829 27 C 4.879857 7.248541 6.572461 10.556401 7.393287 28 C 6.129544 8.535115 7.920948 11.893992 8.770884 29 C 6.575779 8.987954 8.559432 12.933107 9.559751 30 C 5.868211 8.213344 7.964283 12.739840 9.098862 31 C 4.528700 6.855396 6.612106 11.493213 7.768670 32 H 6.751822 7.928894 7.026122 8.816092 7.098800 33 H 5.744777 7.656033 7.228764 11.259734 8.076929 34 H 2.467274 4.218273 3.204008 7.109716 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743448 2.723896 4.582590 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.672999 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804180 6.939061 42 H 7.639337 10.053449 9.635281 13.952134 10.629982 43 H 6.507179 8.765586 8.657461 13.625009 9.866911 44 H 3.397381 5.168242 5.019737 9.875365 6.133306 45 H 2.561050 3.946392 3.543882 8.121164 4.481846 46 H 2.769888 4.798000 4.201684 8.595257 5.103355 47 H 2.685931 4.466482 4.389508 9.436538 5.581857 48 H 3.436698 5.699859 5.407988 10.257091 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040452 9.082097 9.041513 7.941085 6.731910 27 C 8.716776 9.626864 9.388702 8.175438 7.089937 28 C 10.096944 11.008849 10.748985 9.515157 8.452067 29 C 10.847953 11.858887 11.725691 10.547464 9.403867 30 C 10.320649 11.430090 11.458566 10.375096 9.144402 31 C 8.965932 10.097696 10.184760 9.151942 7.891089 32 H 7.860097 8.297143 8.026003 7.273410 6.779086 33 H 9.084967 10.039361 10.093006 9.195310 8.148786 34 H 5.125496 6.013242 5.855766 4.742167 3.559107 35 H 6.797687 8.066535 8.396160 7.543701 6.170767 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281447 9.077271 8.707456 7.441535 6.456934 42 H 11.924987 12.925353 12.764091 11.565604 10.443205 43 H 11.041024 12.202605 12.315041 11.278543 10.015388 44 H 7.088286 8.241839 8.554307 7.783721 6.553568 45 H 5.413170 6.510390 6.809725 6.096566 4.911515 46 H 6.457076 7.444774 7.323650 6.168432 4.938054 47 H 6.777598 7.933573 8.086898 7.122851 5.810645 48 H 7.837588 8.941637 8.944124 7.835851 6.553246 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481402 7.248879 7.254952 33 H 3.143350 3.631258 4.037486 4.053793 3.612001 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336658 9.153041 10.518452 11.155138 10.503814 38 H 10.057354 10.647589 12.031167 12.851053 12.375853 39 H 8.167605 8.218662 9.506720 10.632001 10.600629 40 H 5.917609 6.159580 7.500036 8.501803 8.334690 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319373 3.650645 4.732864 5.439519 5.223032 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673590 3.195734 3.931866 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122784 4.159046 0.000000 34 H 4.436608 4.953900 4.925415 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853486 8.734436 8.586585 5.257770 5.208229 37 H 9.127839 8.318718 9.264384 5.652904 6.806465 38 H 11.028356 9.047165 10.877888 7.035114 8.933798 39 H 9.452469 7.325429 9.465617 5.024993 8.083103 40 H 7.139361 6.424878 7.563137 2.775626 5.630858 41 H 3.363095 5.297698 4.176873 3.177366 4.518860 42 H 3.383894 8.033408 4.818172 6.932242 6.048319 43 H 2.131928 8.044216 4.130808 6.555810 4.557423 44 H 2.788377 5.156168 2.700323 3.637925 2.575057 45 H 4.093895 4.587230 3.794582 2.552580 3.023263 46 H 4.244820 7.389570 6.232606 2.674057 3.059627 47 H 4.434444 8.579523 6.846443 3.908772 2.518377 48 H 3.076384 7.890699 5.746285 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829092 10.120229 7.382065 5.480879 42 H 11.088650 12.237521 13.922615 11.609473 9.521029 43 H 9.711306 11.140006 13.116328 11.557261 9.248398 44 H 6.064000 7.097096 9.046807 8.298555 6.114158 45 H 4.854877 5.511909 7.326694 6.668281 4.602348 46 H 5.806272 6.889205 8.469992 6.394364 4.056856 47 H 5.354084 6.961457 8.863536 7.541179 5.151330 48 H 6.693226 8.111950 9.929907 8.103383 5.716817 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491636 6.394379 6.056851 4.763875 4.403371 47 H 4.895422 6.878317 5.991854 4.922464 4.823799 48 H 3.557343 5.139907 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936571734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3283. 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 5.00D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 -0.000000402 -0.000000449 2 9 0.000000094 0.000000083 -0.000000019 3 9 0.000000613 0.000000853 0.000000357 4 8 0.000000151 0.000000209 0.000000076 5 7 -0.000000335 0.000000329 0.000000608 6 7 -0.000000147 -0.000000165 0.000000270 7 7 -0.000000357 0.000000471 0.000000984 8 7 -0.000000059 -0.000000273 -0.000000291 9 7 -0.000000508 -0.000000435 -0.000000171 10 6 -0.000000353 0.000000342 0.000000756 11 6 -0.000000072 -0.000000014 0.000000320 12 6 -0.000000137 0.000000051 0.000000210 13 6 0.000000116 0.000000121 0.000000027 14 6 0.000000138 -0.000000042 -0.000000235 15 6 0.000000386 0.000000102 -0.000000371 16 6 0.000000039 -0.000000232 -0.000000282 17 6 -0.000000215 -0.000000504 -0.000000444 18 6 -0.000000128 -0.000000368 -0.000000344 19 6 -0.000000067 -0.000000603 0.000000152 20 6 -0.000000201 -0.000000400 -0.000000248 21 6 -0.000000388 -0.000000549 -0.000000348 22 6 -0.000000593 -0.000000519 -0.000000216 23 6 -0.000000375 -0.000000410 -0.000000215 24 6 -0.000000132 -0.000000252 -0.000000319 25 6 -0.000000142 -0.000000206 -0.000000229 26 6 0.000000234 0.000000308 0.000000115 27 6 0.000000376 0.000000503 0.000000193 28 6 0.000000464 0.000000672 0.000000261 29 6 0.000000480 0.000000632 0.000000239 30 6 0.000000359 0.000000426 0.000000132 31 6 0.000000251 0.000000289 0.000000057 32 1 -0.000000404 0.000000266 0.000000853 33 1 -0.000000148 0.000000290 0.000000547 34 1 0.000000072 0.000000059 0.000000020 35 1 0.000000118 -0.000000081 -0.000000266 36 1 -0.000000285 -0.000000684 -0.000000557 37 1 -0.000000436 -0.000000716 -0.000000371 38 1 -0.000000540 -0.000000752 -0.000000247 39 1 -0.000000027 -0.000000148 -0.000000072 40 1 0.000000035 -0.000000093 -0.000000149 41 1 0.000000373 0.000000526 0.000000229 42 1 0.000000575 0.000000766 0.000000291 43 1 0.000000342 0.000000408 0.000000110 44 1 -0.000000174 -0.000000047 0.000000148 45 1 -0.000000240 -0.000000138 0.000000128 46 1 0.000000422 0.000000144 -0.000000336 47 1 0.000000420 -0.000000020 -0.000000559 48 1 0.000000486 0.000000203 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 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 0.000000308 RMS 0.000000059 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= -3.82D-11 DEPred=-1.91D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.01252686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67080 0.32920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 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2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 0.00000 -0.00000 0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.123988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928280 6.666805 2 9 0 -2.010745 10.807666 2.820751 3 9 0 2.349031 9.406365 -0.071942 4 8 0 1.087319 8.425782 4.448304 5 7 0 1.127519 11.186791 5.096716 6 7 0 2.119158 10.907700 5.972491 7 7 0 2.735304 12.582035 4.589403 8 7 0 -0.487344 7.382547 6.488941 9 7 0 3.761451 4.252674 11.999748 10 6 0 3.055864 11.767542 5.628248 11 6 0 1.517452 12.184116 4.282639 12 6 0 -0.104809 10.428555 5.106724 13 6 0 -0.056361 9.192573 4.169301 14 6 0 -1.346826 8.332251 4.367486 15 6 0 -1.354405 7.107834 3.441634 16 6 0 -1.471166 7.876927 5.798363 17 6 0 -2.190554 7.235663 8.031536 18 6 0 -0.870974 7.018654 7.765216 19 6 0 2.981959 4.723760 11.286243 20 6 0 0.123614 6.437369 8.684357 21 6 0 -0.112463 6.380360 10.061759 22 6 0 0.818394 5.817823 10.916929 23 6 0 2.013406 5.306389 10.402798 24 6 0 2.264294 5.366641 9.029854 25 6 0 1.324663 5.928356 8.182148 26 6 0 0.058727 9.653788 2.719805 27 6 0 1.168869 9.310354 1.952780 28 6 0 1.266869 9.753458 0.645392 29 6 0 0.295532 10.538308 0.050608 30 6 0 -0.817124 10.888793 0.804689 31 6 0 -0.912045 10.444201 2.109786 32 1 0 4.002385 11.814600 6.147856 33 1 0 0.888598 12.583494 3.500064 34 1 0 0.945327 8.005938 5.317361 35 1 0 -2.208097 8.961254 4.132520 36 1 0 -2.740496 7.011576 8.932619 37 1 0 -1.024824 6.794643 10.475522 38 1 0 0.629636 5.779460 11.983396 39 1 0 3.192141 4.971369 8.633049 40 1 0 1.514400 5.970780 7.116913 41 1 0 1.950866 8.701027 2.384548 42 1 0 0.412450 10.864220 -0.975670 43 1 0 -1.611964 11.500783 0.395475 44 1 0 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6.320112 9.538665 5.000039 5.935839 18 C 2.540900 6.332726 8.802876 4.100832 5.337437 19 C 8.190255 11.558788 12.301860 8.003251 9.138926 20 C 3.985957 7.618192 9.510004 4.777724 6.036224 21 C 4.702077 8.696937 10.858525 6.093776 7.020755 22 C 6.074454 9.922231 11.660865 6.979748 7.924409 23 C 6.760552 10.195356 11.253561 6.785591 7.969846 24 C 6.291626 9.296971 9.958375 5.633312 7.115896 25 C 4.977299 7.979799 9.015314 4.498340 6.099992 26 C 5.268106 2.371569 3.619470 2.356631 3.023594 27 C 6.426087 3.620120 2.345527 2.648917 3.661566 28 C 7.587669 4.072628 1.343918 4.032010 4.678478 29 C 7.827862 3.614576 2.348014 4.942613 5.155186 30 C 6.912357 2.344316 3.604249 4.792626 4.721433 31 C 5.598882 1.358205 4.058528 3.679693 3.692291 32 H 8.002574 6.945594 6.871612 4.782277 3.124723 33 H 6.827742 3.467164 4.998624 4.269101 2.134750 34 H 4.145754 4.777144 5.742488 0.975546 3.193698 35 H 2.841844 2.273526 6.216352 3.353538 4.124200 36 H 2.455347 7.231719 10.616987 6.063104 6.863535 37 H 4.426094 8.698961 11.377741 6.591595 7.270152 38 H 6.772663 10.780006 12.705980 7.999382 8.770033 39 H 7.115432 9.742444 9.805962 5.820252 7.443104 40 H 4.917229 7.367437 8.011210 3.651151 5.606929 41 H 6.571764 4.508056 2.586576 2.254011 3.769985 42 H 8.859710 4.504208 2.586969 5.985059 6.122846 43 H 7.344876 2.553704 4.504946 5.759096 5.450231 44 H 4.190001 2.293870 6.125119 3.357583 2.075242 45 H 3.523550 3.817227 6.768094 2.732915 2.039728 46 H 4.200601 4.644567 5.473279 2.609305 5.166147 47 H 3.440336 4.394060 6.573446 3.932696 5.958969 48 H 4.593707 3.479812 4.883603 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414439 6.405340 0.000000 9 N 9.127667 11.195733 7.630030 0.000000 10 C 1.317288 1.358439 5.702919 9.877606 0.000000 11 C 2.201565 1.317425 5.651729 11.291460 2.085883 12 C 2.434166 3.601575 3.366752 10.030117 3.471992 13 C 3.305456 4.411160 2.973663 10.014699 4.294756 14 C 4.606737 5.896923 2.478148 10.049321 5.724895 15 C 5.736712 6.928923 3.180148 10.371366 6.778247 16 C 4.701737 6.426042 1.299698 8.886656 5.971584 17 C 6.024710 8.043386 2.302629 7.750567 7.337480 18 C 5.222972 7.351343 1.381473 6.858664 6.522164 19 C 8.198872 10.327681 6.489940 1.156987 9.035111 20 C 5.596451 7.832400 2.467079 5.385032 6.807982 21 C 6.496080 8.747414 3.729604 4.825977 7.662640 22 C 7.214312 9.458684 4.874464 3.504821 8.268953 23 C 7.142373 9.340863 5.087481 2.591568 8.101206 24 C 6.330234 8.485362 4.253425 3.507516 7.291710 25 C 5.505240 7.692150 2.874890 4.829069 6.604207 26 C 4.049400 4.385669 4.434310 11.357796 4.680793 27 C 4.428617 4.484350 5.199638 11.543100 4.807035 28 C 5.516943 5.070737 6.545651 12.860908 5.664441 29 C 6.207316 5.543462 7.212756 13.939287 6.343541 30 C 5.943760 5.459933 6.686795 13.796041 6.248116 31 C 4.931888 4.901223 5.360139 12.569324 5.465812 32 H 2.097562 2.150169 6.317998 9.564801 1.080791 33 H 3.230396 2.144058 6.154385 12.243385 3.145152 34 H 3.198015 4.967354 1.952885 8.165283 4.324428 35 H 5.089134 6.144592 3.317534 10.940727 6.149938 36 H 6.896258 8.937445 3.344529 7.700268 8.193648 37 H 6.861425 9.070770 4.065384 5.629680 8.054676 38 H 8.040429 10.265476 5.831515 3.484193 9.062649 39 H 6.593170 8.630296 4.893832 3.489312 7.432050 40 H 5.103784 7.182451 2.528718 5.642978 6.180185 41 H 4.215575 4.531992 4.952707 10.747936 4.598492 42 H 7.154837 6.270293 8.285656 14.942885 7.170450 43 H 6.736181 6.136520 7.440092 14.699245 7.017242 44 H 3.260699 3.963285 4.084139 10.962319 4.120352 45 H 2.510913 4.179300 2.755039 9.206333 3.738938 46 H 5.626183 6.940575 3.005877 9.654564 6.647231 47 H 6.630827 7.919950 3.470567 10.541482 7.735755 48 H 6.094845 6.952465 4.187734 11.337921 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975920 2.527141 1.506716 2.481796 17 C 7.231232 4.806185 4.827125 3.916586 4.667192 18 C 6.671950 4.391129 4.280201 3.673764 4.351438 19 C 10.336932 8.958754 8.936025 8.923497 9.275007 20 C 7.371770 5.364811 5.292378 4.938436 5.488188 21 C 8.350955 6.398462 6.529377 6.144777 6.774784 22 C 9.221290 7.474600 7.595039 7.342053 7.890832 23 C 9.219840 7.666278 7.631700 7.541352 7.940098 24 C 8.340970 6.828365 6.606676 6.600963 6.881493 25 C 7.374136 5.635017 5.353997 5.240917 5.571450 26 C 3.312535 2.514833 1.525451 2.537102 2.999977 27 C 3.715947 3.580501 2.535355 3.621631 3.665337 28 C 4.381833 4.716009 3.805715 4.764999 4.657185 29 C 4.702325 5.073128 4.347236 5.118541 5.097990 30 C 4.384545 4.384827 3.844026 4.417014 4.640884 31 C 3.694733 3.103790 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221410 6.626503 7.627089 33 H 1.080455 2.865655 3.583179 4.880841 5.917545 34 H 4.342252 2.648816 1.931197 2.502540 3.100598 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155220 5.767154 5.886470 4.952468 5.664047 37 H 8.594265 6.547957 6.815895 6.306824 7.048567 38 H 10.055322 8.333194 8.554532 8.271955 8.869199 39 H 8.588037 7.285996 6.949560 7.077626 7.224013 40 H 6.829251 5.151160 4.640653 4.617630 4.799022 41 H 3.990302 3.823663 2.730554 3.865594 3.818444 42 H 5.532899 6.119875 5.430001 6.168892 6.061748 43 H 5.036887 5.061329 4.689296 5.087904 5.351955 44 H 2.734080 1.090068 2.183940 2.822208 4.232528 45 H 3.301205 1.089484 2.177269 2.732130 4.177779 46 H 6.056039 4.216841 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869796 6.254684 5.767533 10.307003 6.776830 27 C 4.879857 7.248540 6.572462 10.556404 7.393289 28 C 6.129545 8.535115 7.920948 11.893995 8.770885 29 C 6.575778 8.987953 8.559432 12.933111 9.559752 30 C 5.868210 8.213342 7.964283 12.739845 9.098864 31 C 4.528699 6.855393 6.612106 11.493219 7.768672 32 H 6.751828 7.928898 7.026136 8.816139 7.098825 33 H 5.744775 7.656024 7.228766 11.259759 8.076939 34 H 2.467274 4.218272 3.204009 7.109720 3.804245 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821449 2.743446 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020342 2.684836 4.592614 2.146828 41 H 4.903426 7.154518 6.304344 9.804182 6.939063 42 H 7.639336 10.053448 9.635281 13.952138 10.629983 43 H 6.507178 8.765583 8.657461 13.625014 9.866912 44 H 3.397376 5.168232 5.019735 9.875376 6.133309 45 H 2.561050 3.946386 3.543883 8.121176 4.481851 46 H 2.769888 4.798003 4.201680 8.595245 5.103348 47 H 2.685931 4.466487 4.389506 9.436526 5.581851 48 H 3.436698 5.699862 5.407986 10.257082 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040456 9.082101 9.041517 7.941087 6.731911 27 C 8.716778 9.626867 9.388705 8.175439 7.089937 28 C 10.096946 11.008853 10.748987 9.515158 8.452067 29 C 10.847956 11.858891 11.725694 10.547465 9.403867 30 C 10.320653 11.430094 11.458570 10.375097 9.144402 31 C 8.965936 10.097701 10.184764 9.151944 7.891090 32 H 7.860127 8.297180 8.026044 7.273448 6.779116 33 H 9.084979 10.039379 10.093027 9.195329 8.148799 34 H 5.125499 6.013246 5.855769 4.742169 3.559108 35 H 6.797690 8.066537 8.396161 7.543700 6.170767 36 H 2.929155 4.245967 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281450 9.077274 8.707458 7.441536 6.456935 42 H 11.924990 12.925356 12.764094 11.565605 10.443205 43 H 11.041028 12.202610 12.315045 11.278545 10.015388 44 H 7.088291 8.241847 8.554316 7.783728 6.553572 45 H 5.413179 6.510401 6.809736 6.096574 4.911521 46 H 6.457069 7.444765 7.323638 6.168420 4.938044 47 H 6.777592 7.933565 8.086888 7.122839 5.810635 48 H 7.837583 8.941631 8.944116 7.835841 6.553238 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654475 5.647896 6.481394 7.248870 7.254944 33 H 3.143354 3.631266 4.037493 4.053796 3.612000 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089580 36 H 7.308624 8.323801 9.604948 10.027234 9.208442 37 H 8.336662 9.153045 10.518456 11.155143 10.503819 38 H 10.057359 10.647593 12.031171 12.851058 12.375859 39 H 8.167606 8.218663 9.506720 10.632001 10.600629 40 H 5.917608 6.159579 7.500034 8.501801 8.334688 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973030 4.903435 4.957173 4.024984 45 H 3.460288 4.489795 5.708506 6.125770 5.418169 46 H 3.319375 3.650648 4.732867 5.439521 5.223033 47 H 4.010416 4.727009 5.639303 5.963912 5.412875 48 H 2.673591 3.195734 3.931867 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953912 4.925425 0.000000 35 H 2.823178 7.125535 4.807301 3.501508 0.000000 36 H 7.853483 8.734438 8.586574 5.257769 5.208229 37 H 9.127844 8.318744 9.264394 5.652907 6.806469 38 H 11.028362 9.047203 10.877907 7.035119 8.933802 39 H 9.452470 7.325469 9.465638 5.024995 8.083101 40 H 7.139359 6.424903 7.563148 2.775626 5.630855 41 H 3.363095 5.297694 4.176882 3.177366 4.518861 42 H 3.383894 8.033398 4.818176 6.932241 6.048317 43 H 2.131928 8.044208 4.130805 6.555809 4.557421 44 H 2.788380 5.156168 2.700320 3.637927 2.575055 45 H 4.093897 4.587231 3.794581 2.552581 3.023266 46 H 4.244821 7.389574 6.232611 2.674052 3.059627 47 H 4.434444 8.579526 6.846443 3.908769 2.518377 48 H 3.076384 7.890698 5.746286 3.772770 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829094 10.120232 7.382065 5.480879 42 H 11.088648 12.237525 13.922620 11.609473 9.521027 43 H 9.711302 11.140011 13.116335 11.557262 9.248395 44 H 6.063987 7.097101 9.046817 8.298562 6.114158 45 H 4.854870 5.511918 7.326706 6.668289 4.602350 46 H 5.806276 6.889200 8.469983 6.394351 4.056845 47 H 5.354090 6.961453 8.863528 7.541166 5.151320 48 H 6.693229 8.111948 9.929902 8.103372 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955854 4.499717 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491640 6.394381 6.056851 4.763874 4.403370 47 H 4.895424 6.878317 5.991852 4.922461 4.823800 48 H 3.557343 5.139907 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933328057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000017 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000141 -0.000000516 -0.000000518 2 9 0.000000138 0.000000119 -0.000000013 3 9 0.000000607 0.000000828 0.000000340 4 8 0.000000130 0.000000147 0.000000097 5 7 0.000000009 -0.000000050 0.000000118 6 7 -0.000000458 0.000000426 0.000000920 7 7 -0.000000177 0.000000081 0.000000493 8 7 -0.000000018 -0.000000074 -0.000000171 9 7 -0.000000364 -0.000000435 -0.000000037 10 6 -0.000000292 0.000000100 0.000000652 11 6 -0.000000416 0.000000605 0.000000874 12 6 -0.000000129 -0.000000097 0.000000113 13 6 0.000000029 0.000000117 0.000000025 14 6 0.000000181 0.000000018 -0.000000228 15 6 0.000000374 0.000000067 -0.000000376 16 6 0.000000078 -0.000000216 -0.000000319 17 6 -0.000000174 -0.000000615 -0.000000497 18 6 -0.000000148 -0.000000407 -0.000000293 19 6 -0.000000464 -0.000000411 -0.000000226 20 6 -0.000000213 -0.000000415 -0.000000288 21 6 -0.000000367 -0.000000615 -0.000000320 22 6 -0.000000360 -0.000000623 -0.000000270 23 6 -0.000000302 -0.000000416 -0.000000173 24 6 -0.000000155 -0.000000233 -0.000000086 25 6 -0.000000099 -0.000000242 -0.000000156 26 6 0.000000236 0.000000280 0.000000099 27 6 0.000000353 0.000000471 0.000000201 28 6 0.000000465 0.000000659 0.000000270 29 6 0.000000503 0.000000649 0.000000224 30 6 0.000000354 0.000000471 0.000000151 31 6 0.000000213 0.000000273 0.000000077 32 1 -0.000000371 0.000000245 0.000000843 33 1 -0.000000100 0.000000276 0.000000579 34 1 0.000000057 0.000000101 -0.000000006 35 1 0.000000129 -0.000000075 -0.000000259 36 1 -0.000000290 -0.000000718 -0.000000567 37 1 -0.000000467 -0.000000726 -0.000000372 38 1 -0.000000549 -0.000000737 -0.000000300 39 1 -0.000000068 -0.000000091 -0.000000063 40 1 0.000000033 -0.000000094 -0.000000155 41 1 0.000000352 0.000000502 0.000000208 42 1 0.000000578 0.000000779 0.000000288 43 1 0.000000358 0.000000436 0.000000117 44 1 -0.000000143 -0.000000032 0.000000147 45 1 -0.000000220 -0.000000137 0.000000102 46 1 0.000000415 0.000000145 -0.000000342 47 1 0.000000411 -0.000000029 -0.000000560 48 1 0.000000480 0.000000207 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000920 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 0.000000306 RMS 0.000000070 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= 1.96D-11 DEPred=-1.12D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.32858008D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 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-3.12505 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.072736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973916 7.928208 6.666778 2 9 0 -2.010741 10.807695 2.820764 3 9 0 2.349007 9.406357 -0.071952 4 8 0 1.087303 8.425765 4.448292 5 7 0 1.127537 11.186758 5.096736 6 7 0 2.119157 10.907651 5.972528 7 7 0 2.735369 12.581948 4.589422 8 7 0 -0.487352 7.382556 6.488936 9 7 0 3.761491 4.252788 11.999766 10 6 0 3.055893 11.767459 5.628282 11 6 0 1.517506 12.184065 4.282654 12 6 0 -0.104806 10.428545 5.106728 13 6 0 -0.056372 9.192568 4.169298 14 6 0 -1.346843 8.332256 4.367481 15 6 0 -1.354440 7.107849 3.441615 16 6 0 -1.471180 7.876914 5.798354 17 6 0 -2.190576 7.235597 8.031508 18 6 0 -0.870986 7.018634 7.765202 19 6 0 2.981990 4.723849 11.286255 20 6 0 0.123612 6.437374 8.684349 21 6 0 -0.112480 6.380343 10.061748 22 6 0 0.818388 5.817834 10.916924 23 6 0 2.013425 5.306448 10.402803 24 6 0 2.264327 5.366720 9.029862 25 6 0 1.324685 5.928408 8.182150 26 6 0 0.058716 9.653790 2.719804 27 6 0 1.168851 9.310347 1.952773 28 6 0 1.266853 9.753459 0.645387 29 6 0 0.295525 10.538328 0.050613 30 6 0 -0.817124 10.888823 0.804700 31 6 0 -0.912047 10.444220 2.109794 32 1 0 4.002411 11.814496 6.147899 33 1 0 0.888673 12.583453 3.500068 34 1 0 0.945313 8.005929 5.317353 35 1 0 -2.208110 8.961271 4.132528 36 1 0 -2.740521 7.011483 8.932583 37 1 0 -1.024860 6.794590 10.475505 38 1 0 0.629620 5.779456 11.983389 39 1 0 3.192193 4.971485 8.633065 40 1 0 1.514434 5.970847 7.116918 41 1 0 1.950842 8.701007 2.384533 42 1 0 0.412444 10.864246 -0.975663 43 1 0 -1.611957 11.500826 0.395493 44 1 0 -0.927132 11.085604 4.823355 45 1 0 -0.254348 10.104950 6.136241 46 1 0 -0.464728 6.500680 3.615393 47 1 0 -2.238564 6.494287 3.627256 48 1 0 -1.365840 7.414840 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900099 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233239 4.794379 0.000000 5 N 5.468555 3.895192 5.601531 2.836403 0.000000 6 N 5.941250 5.196120 6.232372 3.089948 1.352118 7 N 7.653015 5.366721 5.653500 4.473242 2.188389 8 N 2.551934 5.244786 7.428726 2.780657 4.360969 9 N 9.344259 12.670419 13.201544 9.032706 10.132595 10 C 7.223359 5.871464 6.210247 4.053966 2.082862 11 C 6.630930 4.059562 5.231601 3.786466 1.345149 12 C 4.113056 3.000329 5.821065 2.421939 1.446947 13 C 4.043276 2.871713 4.880549 1.404926 2.497714 14 C 2.845591 2.993474 5.875506 2.437282 3.847408 15 C 3.700995 3.808549 5.598555 2.951679 5.053428 16 C 1.736378 4.212676 7.168927 2.944442 4.266224 17 C 1.719250 6.320132 9.538663 5.000043 5.935860 18 C 2.540901 6.332732 8.802873 4.100830 5.337422 19 C 8.190256 11.558766 12.301846 8.003234 9.138837 20 C 3.985958 7.618188 9.509998 4.777717 6.036182 21 C 4.702077 8.696936 10.858525 6.093777 7.020728 22 C 6.074455 9.922222 11.660862 6.979744 7.924363 23 C 6.760553 10.195339 11.253549 6.785576 7.969768 24 C 6.291627 9.296951 9.958357 5.633288 7.115801 25 C 4.977301 7.979785 9.015297 4.498316 6.099910 26 C 5.268120 2.371569 3.619470 2.356630 3.023602 27 C 6.426093 3.620120 2.345527 2.648915 3.661575 28 C 7.587674 4.072628 1.343918 4.032008 4.678489 29 C 7.827874 3.614576 2.348014 4.942612 5.155198 30 C 6.912376 2.344316 3.604249 4.792625 4.721444 31 C 5.598904 1.358205 4.058528 3.679693 3.692301 32 H 8.002600 6.945608 6.871639 4.782260 3.124724 33 H 6.827807 3.467185 4.998584 4.269069 2.134750 34 H 4.145763 4.777144 5.742488 0.975546 3.193674 35 H 2.841848 2.273534 6.216355 3.353538 4.124200 36 H 2.455347 7.231744 10.616985 6.063109 6.863565 37 H 4.426094 8.698966 11.377748 6.591605 7.270152 38 H 6.772663 10.779999 12.705981 7.999382 8.769996 39 H 7.115434 9.742418 9.805936 5.820218 7.442987 40 H 4.917232 7.367421 8.011186 3.651113 5.606831 41 H 6.571764 4.508057 2.586576 2.254009 3.769991 42 H 8.859721 4.504208 2.586969 5.985057 6.122859 43 H 7.344899 2.553703 4.504947 5.759096 5.450242 44 H 4.190069 2.293864 6.125112 3.357583 2.075243 45 H 3.523595 3.817218 6.768099 2.732922 2.039727 46 H 4.200573 4.644563 5.473261 2.609305 5.166141 47 H 3.440286 4.394067 6.573440 3.932697 5.958968 48 H 4.593680 3.479808 4.883602 3.355291 5.267487 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414393 6.405292 0.000000 9 N 9.127544 11.195580 7.630030 0.000000 10 C 1.317289 1.358439 5.702867 9.877447 0.000000 11 C 2.201565 1.317425 5.651692 11.291343 2.085883 12 C 2.434166 3.601575 3.366733 10.030064 3.471991 13 C 3.305462 4.411147 2.973653 10.014676 4.294752 14 C 4.606734 5.896914 2.478150 10.049324 5.724886 15 C 5.736715 6.928907 3.180168 10.371406 6.778238 16 C 4.701726 6.426034 1.299697 8.886656 5.971570 17 C 6.024714 8.043404 2.302628 7.750569 7.337486 18 C 5.222939 7.351315 1.381473 6.858664 6.522128 19 C 8.198755 10.327541 6.489940 1.156987 9.034963 20 C 5.596387 7.832336 2.467080 5.385032 6.807909 21 C 6.496033 8.747371 3.729604 4.825976 7.662586 22 C 7.214243 9.458612 4.874463 3.504820 8.268870 23 C 7.142268 9.340744 5.087481 2.591568 8.101077 24 C 6.330109 8.485216 4.253426 3.507516 7.291556 25 C 5.505132 7.692030 2.874891 4.829069 6.604078 26 C 4.049420 4.385664 4.434304 11.357775 4.680802 27 C 4.428645 4.484337 5.199631 11.543082 4.807047 28 C 5.516975 5.070730 6.545646 12.860891 5.664459 29 C 6.207344 5.543466 7.212753 13.939268 6.343563 30 C 5.943782 5.459945 6.686793 13.796020 6.248136 31 C 4.931905 4.901233 5.360135 12.569302 5.465828 32 H 2.097562 2.150169 6.317940 9.564612 1.080792 33 H 3.230397 2.144057 6.154357 12.243281 3.145152 34 H 3.197992 4.967306 1.952878 8.165266 4.324388 35 H 5.089129 6.144594 3.317531 10.940721 6.149935 36 H 6.896269 8.937477 3.344529 7.700271 8.193664 37 H 6.861407 9.070766 4.065384 5.629679 8.054659 38 H 8.040370 10.265418 5.831515 3.484193 9.062580 39 H 6.593021 8.630114 4.893833 3.489312 7.431861 40 H 5.103661 7.182309 2.528720 5.642978 6.180036 41 H 4.215604 4.531967 4.952699 10.747920 4.598497 42 H 7.154867 6.270300 8.285653 14.942866 7.170475 43 H 6.736200 6.136539 7.440090 14.699222 7.017264 44 H 3.260696 3.963292 4.084132 10.962272 4.120354 45 H 2.510908 4.179304 2.755016 9.206285 3.738938 46 H 5.626184 6.940545 3.005905 9.654618 6.647214 47 H 6.630824 7.919937 3.470588 10.541532 7.735744 48 H 6.094857 6.952456 4.187752 11.337963 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382158 1.552018 0.000000 14 C 4.800846 2.546285 1.563563 0.000000 15 C 5.892655 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975927 2.527143 1.506716 2.481794 17 C 7.231259 4.806214 4.827135 3.916586 4.667179 18 C 6.671935 4.391129 4.280201 3.673766 4.351447 19 C 10.336825 8.958706 8.936004 8.923499 9.275045 20 C 7.371724 5.364792 5.292370 4.938438 5.488208 21 C 8.350926 6.398455 6.529375 6.144778 6.774798 22 C 9.221237 7.474579 7.595032 7.342054 7.890854 23 C 9.219749 7.666237 7.631683 7.541355 7.940132 24 C 8.340858 6.828312 6.606652 6.600966 6.881534 25 C 7.374042 5.634971 5.353975 5.240921 5.571487 26 C 3.312530 2.514834 1.525451 2.537102 2.999973 27 C 3.715933 3.580503 2.535355 3.621628 3.665330 28 C 4.381823 4.716010 3.805715 4.764997 4.657179 29 C 4.702325 5.073127 4.347236 5.118542 5.097986 30 C 4.384554 4.384826 3.844026 4.417017 4.640882 31 C 3.694741 3.103788 2.557415 3.121953 3.619507 32 H 3.128973 4.458040 5.221406 6.626492 7.627080 33 H 1.080455 2.865656 3.583166 4.880841 5.917534 34 H 4.342214 2.648807 1.931196 2.502544 3.100614 35 H 4.928402 2.743328 2.164446 1.092082 2.154364 36 H 8.155258 5.767189 5.886482 4.952468 5.664029 37 H 8.594269 6.547968 6.815902 6.306825 7.048571 38 H 10.055281 8.333179 8.554528 8.271956 8.869218 39 H 8.587896 7.285928 6.949528 7.077629 7.224062 40 H 6.829138 5.151103 4.640623 4.617636 4.799069 41 H 3.990280 3.823666 2.730554 3.865590 3.818437 42 H 5.532900 6.119875 5.430001 6.168894 6.061745 43 H 5.036901 5.061326 4.689296 5.087908 5.351955 44 H 2.734087 1.090068 2.183941 2.822216 4.232532 45 H 3.301208 1.089483 2.177269 2.732124 4.177777 46 H 6.056018 4.216841 2.778458 2.167587 1.091074 47 H 6.849174 4.713826 3.512335 2.172840 1.092061 48 H 5.884245 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540554 4.933110 3.762761 2.453494 2.418334 25 C 4.158849 3.753465 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767533 10.306984 6.776824 27 C 4.879855 7.248542 6.572459 10.556388 7.393282 28 C 6.129543 8.535117 7.920946 11.893979 8.770879 29 C 6.575781 8.987960 8.559432 12.933094 9.559748 30 C 5.868216 8.213354 7.964286 12.739825 9.098859 31 C 4.528705 6.855407 6.612108 11.493199 7.768667 32 H 6.751809 7.928895 7.026091 8.815964 7.098739 33 H 5.744783 7.656062 7.228761 11.259665 8.076904 34 H 2.467275 4.218276 3.204007 7.109704 3.804237 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821449 2.743446 2.723897 4.582590 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870458 4.631784 2.673000 3.401125 40 H 3.779629 4.020344 2.684838 4.592613 2.146828 41 H 4.903420 7.154516 6.304339 9.804167 6.939054 42 H 7.639339 10.053454 9.635282 13.952121 10.629979 43 H 6.507185 8.765598 8.657465 13.624994 9.866908 44 H 3.397396 5.168277 5.019747 9.875334 6.133300 45 H 2.561052 3.946416 3.543882 8.121131 4.481832 46 H 2.769888 4.797992 4.201694 8.595296 5.103377 47 H 2.685927 4.466462 4.389511 9.436572 5.581873 48 H 3.436698 5.699850 5.407994 10.257121 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040454 9.082095 9.041501 7.941066 6.731893 27 C 8.716778 9.626863 9.388691 8.175418 7.089918 28 C 10.096946 11.008848 10.748974 9.515138 8.452051 29 C 10.847956 11.858886 11.725681 10.547446 9.403852 30 C 10.320652 11.430088 11.458555 10.375078 9.144388 31 C 8.965935 10.097694 10.184748 9.151924 7.891074 32 H 7.860061 8.297081 8.025893 7.273270 6.778970 33 H 9.084962 10.039338 10.092949 9.195231 8.148720 34 H 5.125499 6.013241 5.855755 4.742146 3.559085 35 H 6.797684 8.066531 8.396156 7.543697 6.170765 36 H 2.929156 4.245969 5.260104 5.269081 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281449 9.077270 8.707445 7.441514 6.456914 42 H 11.924990 12.925351 12.764081 11.565587 10.443191 43 H 11.041026 12.202602 12.315030 11.278526 10.015375 44 H 7.088293 8.241834 8.554283 7.783684 6.553537 45 H 5.413172 6.510381 6.809696 6.096522 4.911476 46 H 6.457093 7.444798 7.323685 6.168475 4.938093 47 H 6.777604 7.933588 8.086929 7.122892 5.810682 48 H 7.837598 8.941653 8.944150 7.835883 6.553275 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654486 5.647912 6.481419 7.248897 7.254968 33 H 3.143336 3.631232 4.037460 4.053776 3.611997 34 H 3.201368 3.615505 4.998451 5.879951 5.637490 35 H 2.759324 4.034483 4.986289 5.041560 4.089588 36 H 7.308634 8.323804 9.604951 10.027243 9.208457 37 H 8.336669 9.153052 10.518463 11.155149 10.503825 38 H 10.057355 10.647592 12.031170 12.851055 12.375854 39 H 8.167577 8.218633 9.506692 10.631976 10.600604 40 H 5.917583 6.159552 7.500010 8.501781 8.334670 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728903 3.973025 4.903427 4.957164 4.024974 45 H 3.460288 4.489799 5.708509 6.125769 5.418164 46 H 3.319364 3.650632 4.732851 5.439508 5.223023 47 H 4.010415 4.727004 5.639299 5.963913 5.412879 48 H 2.673590 3.195734 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506600 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953870 4.925389 0.000000 35 H 2.823185 7.125530 4.807315 3.501509 0.000000 36 H 7.853499 8.734445 8.586624 5.257774 5.208230 37 H 9.127850 8.318718 9.264408 5.652916 6.806463 38 H 11.028357 9.047119 10.877878 7.035118 8.933794 39 H 9.452443 7.325251 9.465512 5.024964 8.083099 40 H 7.139340 6.424738 7.563051 2.775588 5.630857 41 H 3.363095 5.297704 4.176842 3.177365 4.518861 42 H 3.383894 8.033428 4.818156 6.932242 6.048325 43 H 2.131927 8.044233 4.130812 6.555809 4.557430 44 H 2.788372 5.156170 2.700332 3.637922 2.575061 45 H 4.093892 4.587230 3.794587 2.552578 3.023252 46 H 4.244813 7.389557 6.232585 2.674072 3.059627 47 H 4.434447 8.579513 6.846440 3.908781 2.518380 48 H 3.076382 7.890701 5.746276 3.772790 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317573 0.000000 38 H 4.709900 2.457950 0.000000 39 H 6.280796 4.949933 4.294679 0.000000 40 H 4.741751 4.290300 4.949956 2.472307 0.000000 41 H 8.230451 8.829102 10.120233 7.382034 5.480847 42 H 11.088657 12.237532 13.922618 11.609448 9.521008 43 H 9.711321 11.140016 13.116328 11.557237 9.248380 44 H 6.064041 7.097122 9.046809 8.298504 6.114115 45 H 4.854907 5.511930 7.326693 6.668226 4.602295 46 H 5.806260 6.889213 8.470013 6.394414 4.056905 47 H 5.354059 6.961449 8.863545 7.541232 5.151381 48 H 6.693212 8.111952 9.929920 8.103423 5.716853 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462834 5.955844 4.499706 0.000000 45 H 4.572661 7.183337 6.061993 1.771437 0.000000 46 H 3.491623 6.394368 6.056844 4.763876 4.403373 47 H 4.895416 6.878318 5.991859 4.922469 4.823796 48 H 3.557345 5.139906 4.555419 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724201 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4946447259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000044 -0.000019 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3581 3393. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 -0.000000381 -0.000000471 2 9 0.000000102 0.000000023 0.000000038 3 9 0.000000497 0.000000889 0.000000435 4 8 -0.000000023 0.000000317 0.000000082 5 7 -0.000000280 0.000000477 0.000000913 6 7 -0.000000128 -0.000000487 -0.000000137 7 7 -0.000000714 0.000000860 0.000001047 8 7 0.000000167 -0.000000393 -0.000000056 9 7 -0.000000334 -0.000000494 -0.000000038 10 6 -0.000000508 0.000000214 0.000000927 11 6 0.000000463 -0.000000180 -0.000000055 12 6 -0.000000338 0.000000210 0.000000437 13 6 0.000000587 0.000000096 -0.000000069 14 6 0.000000005 -0.000000280 -0.000000252 15 6 0.000000609 0.000000104 -0.000000430 16 6 -0.000000353 -0.000000024 -0.000000369 17 6 -0.000000166 -0.000000525 -0.000000369 18 6 -0.000000168 -0.000000323 -0.000000487 19 6 -0.000000508 -0.000000422 -0.000000190 20 6 -0.000000173 -0.000000414 -0.000000231 21 6 -0.000000369 -0.000000495 -0.000000359 22 6 -0.000000335 -0.000000676 -0.000000217 23 6 -0.000000322 -0.000000398 -0.000000200 24 6 -0.000000069 -0.000000247 -0.000000082 25 6 -0.000000186 -0.000000248 -0.000000161 26 6 0.000000148 0.000000390 0.000000126 27 6 0.000000295 0.000000582 0.000000165 28 6 0.000000700 0.000000570 0.000000130 29 6 0.000000380 0.000000657 0.000000334 30 6 0.000000338 0.000000458 0.000000058 31 6 0.000000309 0.000000222 0.000000138 32 1 -0.000000407 0.000000287 0.000000861 33 1 -0.000000181 0.000000191 0.000000573 34 1 0.000000063 -0.000000000 0.000000103 35 1 0.000000114 -0.000000101 -0.000000295 36 1 -0.000000288 -0.000000733 -0.000000542 37 1 -0.000000499 -0.000000718 -0.000000412 38 1 -0.000000553 -0.000000766 -0.000000323 39 1 -0.000000106 -0.000000111 -0.000000057 40 1 0.000000003 -0.000000065 -0.000000184 41 1 0.000000376 0.000000512 0.000000215 42 1 0.000000589 0.000000768 0.000000259 43 1 0.000000368 0.000000402 0.000000090 44 1 -0.000000162 -0.000000054 0.000000152 45 1 -0.000000219 -0.000000092 0.000000109 46 1 0.000000334 0.000000157 -0.000000359 47 1 0.000000358 -0.000000016 -0.000000543 48 1 0.000000473 0.000000257 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000092 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= -2.23D-11 DEPred=-4.07D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.11074914D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62348929D-03 Quartic linear search produced a step of -0.32125. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 0.00000 0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 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2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D4 -3.11274 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23098 -0.00000 0.00000 -0.00000 0.00000 1.23098 D6 -0.87997 0.00000 0.00001 -0.00000 0.00000 -0.87997 D7 -2.97663 0.00000 0.00000 -0.00000 0.00000 -2.97663 D8 0.00204 0.00000 0.00000 0.00001 0.00001 0.00205 D9 3.11375 0.00000 0.00001 0.00001 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-0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.726500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973911 7.928214 6.666780 2 9 0 -2.010744 10.807686 2.820762 3 9 0 2.349012 9.406364 -0.071951 4 8 0 1.087307 8.425768 4.448293 5 7 0 1.127534 11.186762 5.096734 6 7 0 2.119155 10.907657 5.972526 7 7 0 2.735358 12.581965 4.589430 8 7 0 -0.487349 7.382554 6.488936 9 7 0 3.761484 4.252770 11.999764 10 6 0 3.055884 11.767475 5.628289 11 6 0 1.517502 12.184068 4.282651 12 6 0 -0.104807 10.428546 5.106726 13 6 0 -0.056370 9.192569 4.169297 14 6 0 -1.346840 8.332254 4.367480 15 6 0 -1.354436 7.107848 3.441615 16 6 0 -1.471177 7.876914 5.798354 17 6 0 -2.190571 7.235604 8.031511 18 6 0 -0.870983 7.018636 7.765203 19 6 0 2.981985 4.723836 11.286254 20 6 0 0.123614 6.437374 8.684349 21 6 0 -0.112470 6.380360 10.061751 22 6 0 0.818396 5.817846 10.916926 23 6 0 2.013422 5.306439 10.402802 24 6 0 2.264317 5.366696 9.029860 25 6 0 1.324677 5.928388 8.182148 26 6 0 0.058718 9.653790 2.719804 27 6 0 1.168855 9.310350 1.952773 28 6 0 1.266855 9.753462 0.645387 29 6 0 0.295524 10.538325 0.050612 30 6 0 -0.817126 10.888816 0.804698 31 6 0 -0.912048 10.444215 2.109792 32 1 0 4.002399 11.814519 6.147911 33 1 0 0.888669 12.583453 3.500064 34 1 0 0.945318 8.005932 5.317354 35 1 0 -2.208107 8.961269 4.132527 36 1 0 -2.740516 7.011492 8.932586 37 1 0 -1.024843 6.794623 10.475508 38 1 0 0.629633 5.779480 11.983392 39 1 0 3.192175 4.971444 8.633060 40 1 0 1.514419 5.970815 7.116914 41 1 0 1.950848 8.701014 2.384535 42 1 0 0.412443 10.864243 -0.975665 43 1 0 -1.611961 11.500816 0.395490 44 1 0 -0.927134 11.085603 4.823353 45 1 0 -0.254349 10.104952 6.136240 46 1 0 -0.464723 6.500679 3.615392 47 1 0 -2.238560 6.494284 3.627256 48 1 0 -1.365837 7.414840 2.394490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900092 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468549 3.895194 5.601529 2.836403 0.000000 6 N 5.941244 5.196121 6.232369 3.089946 1.352118 7 N 7.653008 5.366725 5.653511 4.473250 2.188389 8 N 2.551934 5.244784 7.428727 2.780658 4.360971 9 N 9.344258 12.670422 13.201549 9.032710 10.132608 10 C 7.223352 5.871467 6.210254 4.053972 2.082861 11 C 6.630924 4.059565 5.231598 3.786466 1.345149 12 C 4.113051 3.000330 5.821064 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875507 2.437282 3.847408 15 C 3.700999 3.808543 5.598558 2.951681 5.053428 16 C 1.736377 4.212672 7.168929 2.944443 4.266223 17 C 1.719250 6.320127 9.538664 5.000043 5.935856 18 C 2.540900 6.332728 8.802874 4.100830 5.337421 19 C 8.190255 11.558768 12.301851 8.003238 9.138849 20 C 3.985957 7.618187 9.510000 4.777718 6.036185 21 C 4.702077 8.696929 10.858522 6.093773 7.020720 22 C 6.074454 9.922218 11.660861 6.979741 7.924359 23 C 6.760552 10.195340 11.253553 6.785579 7.969778 24 C 6.291626 9.296957 9.958366 5.633296 7.115822 25 C 4.977299 7.979790 9.015305 4.498325 6.099930 26 C 5.268118 2.371569 3.619470 2.356631 3.023602 27 C 6.426093 3.620120 2.345527 2.648916 3.661573 28 C 7.587674 4.072628 1.343918 4.032009 4.678487 29 C 7.827872 3.614576 2.348014 4.942613 5.155197 30 C 6.912372 2.344316 3.604249 4.792625 4.721445 31 C 5.598900 1.358205 4.058528 3.679693 3.692302 32 H 8.002592 6.945611 6.871650 4.782268 3.124724 33 H 6.827801 3.467188 4.998579 4.269068 2.134750 34 H 4.145762 4.777143 5.742489 0.975546 3.193674 35 H 2.841847 2.273529 6.216356 3.353538 4.124199 36 H 2.455347 7.231739 10.616986 6.063109 6.863560 37 H 4.426094 8.698955 11.377741 6.591595 7.270132 38 H 6.772663 10.779993 12.705977 7.999377 8.769987 39 H 7.115432 9.742428 9.805950 5.820232 7.443018 40 H 4.917229 7.367430 8.011200 3.651131 5.606863 41 H 6.571765 4.508056 2.586576 2.254010 3.769988 42 H 8.859719 4.504208 2.586969 5.985058 6.122859 43 H 7.344895 2.553704 4.504946 5.759096 5.450244 44 H 4.190062 2.293865 6.125110 3.357583 2.075243 45 H 3.523588 3.817218 6.768098 2.732922 2.039727 46 H 4.200578 4.644558 5.473263 2.609308 5.166143 47 H 3.440291 4.394060 6.573443 3.932699 5.958968 48 H 4.593682 3.479801 4.883605 3.355294 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414395 6.405297 0.000000 9 N 9.127560 11.195600 7.630029 0.000000 10 C 1.317289 1.358439 5.702871 9.877467 0.000000 11 C 2.201565 1.317425 5.651695 11.291358 2.085883 12 C 2.434165 3.601575 3.366735 10.030073 3.471991 13 C 3.305460 4.411152 2.973654 10.014680 4.294755 14 C 4.606733 5.896918 2.478150 10.049324 5.724889 15 C 5.736714 6.928914 3.180168 10.371404 6.778244 16 C 4.701725 6.426036 1.299697 8.886656 5.971572 17 C 6.024709 8.043399 2.302629 7.750567 7.337481 18 C 5.222939 7.351316 1.381473 6.858664 6.522128 19 C 8.198769 10.327558 6.489940 1.156987 9.034981 20 C 5.596391 7.832341 2.467079 5.385031 6.807914 21 C 6.496024 8.747361 3.729602 4.825976 7.662576 22 C 7.214239 9.458608 4.874462 3.504820 8.268865 23 C 7.142280 9.340758 5.087481 2.591568 8.101092 24 C 6.330135 8.485246 4.253427 3.507516 7.291587 25 C 5.505156 7.692056 2.874893 4.829069 6.604106 26 C 4.049418 4.385671 4.434305 11.357779 4.680807 27 C 4.428642 4.484345 5.199633 11.543087 4.807053 28 C 5.516973 5.070740 6.545647 12.860896 5.664466 29 C 6.207343 5.543476 7.212753 13.939272 6.343570 30 C 5.943782 5.459954 6.686792 13.796024 6.248142 31 C 4.931905 4.901240 5.360135 12.569305 5.465832 32 H 2.097562 2.150169 6.317946 9.564636 1.080792 33 H 3.230396 2.144058 6.154358 12.243294 3.145152 34 H 3.197992 4.967313 1.952879 8.165269 4.324394 35 H 5.089127 6.144595 3.317531 10.940721 6.149935 36 H 6.896264 8.937470 3.344529 7.700268 8.193657 37 H 6.861386 9.070741 4.065381 5.629680 8.054634 38 H 8.040359 10.265405 5.831513 3.484193 9.062567 39 H 6.593059 8.630159 4.893835 3.489312 7.431908 40 H 5.103698 7.182351 2.528723 5.642978 6.180080 41 H 4.215600 4.531975 4.952701 10.747925 4.598503 42 H 7.154866 6.270310 8.285653 14.942871 7.170482 43 H 6.736201 6.136547 7.440089 14.699226 7.017269 44 H 3.260696 3.963290 4.084134 10.962282 4.120352 45 H 2.510908 4.179302 2.755019 9.206294 3.738936 46 H 5.626185 6.940555 3.005906 9.654616 6.647223 47 H 6.630824 7.919942 3.470588 10.541527 7.735749 48 H 6.094856 6.952463 4.187752 11.337962 6.996749 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382158 1.552018 0.000000 14 C 4.800846 2.546285 1.563563 0.000000 15 C 5.892655 3.919337 2.561359 1.535075 0.000000 16 C 5.457209 2.975927 2.527143 1.506716 2.481796 17 C 7.231255 4.806210 4.827134 3.916586 4.667183 18 C 6.671935 4.391128 4.280200 3.673765 4.351448 19 C 10.336839 8.958714 8.936008 8.923499 9.275043 20 C 7.371728 5.364794 5.292371 4.938438 5.488208 21 C 8.350918 6.398448 6.529370 6.144777 6.774800 22 C 9.221233 7.474576 7.595029 7.342053 7.890855 23 C 9.219760 7.666243 7.631686 7.541355 7.940131 24 C 8.340881 6.828327 6.606660 6.600968 6.881531 25 C 7.374063 5.634986 5.353984 5.240923 5.571484 26 C 3.312529 2.514833 1.525451 2.537102 2.999973 27 C 3.715931 3.580502 2.535355 3.621630 3.665333 28 C 4.381822 4.716009 3.805715 4.764998 4.657180 29 C 4.702325 5.073127 4.347236 5.118541 5.097985 30 C 4.384555 4.384826 3.844026 4.417015 4.640879 31 C 3.694742 3.103788 2.557414 3.121951 3.619504 32 H 3.128973 4.458040 5.221411 6.626496 7.627087 33 H 1.080455 2.865656 3.583164 4.880840 5.917532 34 H 4.342215 2.648808 1.931196 2.502545 3.100616 35 H 4.928401 2.743326 2.164446 1.092082 2.154363 36 H 8.155253 5.767185 5.886481 4.952468 5.664033 37 H 8.594249 6.547952 6.815892 6.306821 7.048574 38 H 10.055271 8.333172 8.554523 8.271954 8.869220 39 H 8.587930 7.285951 6.949540 7.077632 7.224057 40 H 6.829171 5.151127 4.640638 4.617639 4.799062 41 H 3.990276 3.823665 2.730554 3.865592 3.818442 42 H 5.532900 6.119874 5.430001 6.168893 6.061743 43 H 5.036904 5.061327 4.689296 5.087906 5.351950 44 H 2.734087 1.090068 2.183941 2.822215 4.232531 45 H 3.301208 1.089483 2.177269 2.732124 4.177778 46 H 6.056019 4.216842 2.778459 2.167587 1.091073 47 H 6.849174 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246039 2.832836 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762761 2.453494 2.418334 25 C 4.158850 3.753462 2.486646 3.719285 1.397793 26 C 3.869798 6.254691 5.767532 10.306988 6.776824 27 C 4.879856 7.248543 6.572460 10.556392 7.393283 28 C 6.129544 8.535117 7.920946 11.893983 8.770881 29 C 6.575780 8.987958 8.559432 12.933098 9.559748 30 C 5.868214 8.213351 7.964284 12.739829 9.098859 31 C 4.528703 6.855404 6.612107 11.493202 7.768667 32 H 6.751811 7.928889 7.026092 8.815986 7.098745 33 H 5.744782 7.656058 7.228760 11.259676 8.076906 34 H 2.467276 4.218276 3.204007 7.109707 3.804238 35 H 2.119875 4.263837 4.331057 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743448 2.723896 4.582591 2.157505 38 H 6.860564 5.068650 4.645479 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.672999 3.401125 40 H 3.779630 4.020340 2.684837 4.592614 2.146828 41 H 4.903423 7.154517 6.304341 9.804172 6.939057 42 H 7.639338 10.053453 9.635281 13.952125 10.629979 43 H 6.507183 8.765594 8.657463 13.624997 9.866908 44 H 3.397395 5.168273 5.019746 9.875342 6.133303 45 H 2.561052 3.946411 3.543882 8.121140 4.481835 46 H 2.769891 4.797997 4.201697 8.595295 5.103379 47 H 2.685928 4.466467 4.389513 9.436568 5.581872 48 H 3.436698 5.699852 5.407995 10.257120 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082092 9.041504 7.941074 6.731900 27 C 8.716774 9.626861 9.388695 8.175427 7.089927 28 C 10.096943 11.008847 10.748977 9.515147 8.452059 29 C 10.847951 11.858884 11.725684 10.547454 9.403859 30 C 10.320647 11.430085 11.458558 10.375085 9.144394 31 C 8.965930 10.097690 10.184751 9.151931 7.891081 32 H 7.860049 8.297076 8.025910 7.273306 6.779001 33 H 9.084954 10.039334 10.092958 9.195251 8.148737 34 H 5.125495 6.013239 5.855757 4.742154 3.559094 35 H 6.797682 8.066530 8.396156 7.543699 6.170767 36 H 2.929158 4.245969 5.260102 5.269077 4.273414 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281447 9.077269 8.707449 7.441524 6.456924 42 H 11.924986 12.925349 12.764084 11.565595 10.443198 43 H 11.041021 12.202599 12.315032 11.278533 10.015381 44 H 7.088287 8.241831 8.554289 7.783698 6.553551 45 H 5.413165 6.510378 6.809704 6.096539 4.911492 46 H 6.457097 7.444801 7.323685 6.168471 4.938090 47 H 6.777608 7.933590 8.086925 7.122885 5.810675 48 H 7.837599 8.941654 8.944149 7.835881 6.553273 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654492 5.647921 6.481428 7.248906 7.254975 33 H 3.143334 3.631227 4.037456 4.053774 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759324 4.034483 4.986289 5.041558 4.089586 36 H 7.308633 8.323804 9.604951 10.027241 9.208455 37 H 8.336659 9.153043 10.518454 11.155140 10.503815 38 H 10.057350 10.647588 12.031165 12.851050 12.375849 39 H 8.167589 8.218647 9.506706 10.631988 10.600615 40 H 5.917597 6.159567 7.500024 8.501793 8.334681 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728903 3.973024 4.903426 4.957163 4.024973 45 H 3.460288 4.489799 5.708508 6.125769 5.418164 46 H 3.319364 3.650634 4.732852 5.439506 5.223020 47 H 4.010415 4.727007 5.639300 5.963911 5.412875 48 H 2.673590 3.195737 3.931867 4.243825 3.859668 31 32 33 34 35 31 C 0.000000 32 H 6.506606 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953877 4.925389 0.000000 35 H 2.823182 7.125531 4.807312 3.501510 0.000000 36 H 7.853497 8.734436 8.586619 5.257774 5.208230 37 H 9.127840 8.318690 9.264389 5.652907 6.806458 38 H 11.028351 9.047104 10.877868 7.035113 8.933792 39 H 9.452455 7.325305 9.465541 5.024977 8.083102 40 H 7.139351 6.424786 7.563078 2.775607 5.630860 41 H 3.363095 5.297714 4.176837 3.177367 4.518862 42 H 3.383894 8.033438 4.818155 6.932242 6.048323 43 H 2.131928 8.044240 4.130815 6.555810 4.557427 44 H 2.788372 5.156168 2.700331 3.637923 2.575059 45 H 4.093892 4.587228 3.794586 2.552579 3.023251 46 H 4.244810 7.389568 6.232584 2.674075 3.059627 47 H 4.434443 8.579519 6.846438 3.908783 2.518380 48 H 3.076377 7.890709 5.746272 3.772792 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317579 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280791 4.949933 4.294679 0.000000 40 H 4.741745 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829094 10.120229 7.382049 5.480864 42 H 11.088655 12.237522 13.922613 11.609461 9.521020 43 H 9.711318 11.140006 13.116323 11.557249 9.248390 44 H 6.064036 7.097106 9.046802 8.298525 6.114136 45 H 4.854902 5.511913 7.326686 6.668249 4.602320 46 H 5.806266 6.889219 8.470017 6.394409 4.056898 47 H 5.354064 6.961456 8.863549 7.541220 5.151368 48 H 6.693215 8.111954 9.929922 8.103420 5.716850 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462833 5.955843 4.499707 0.000000 45 H 4.572661 7.183336 6.061993 1.771437 0.000000 46 H 3.491628 6.394365 6.056839 4.763877 4.403375 47 H 4.895421 6.878316 5.991853 4.922468 4.823796 48 H 3.557350 5.139903 4.555413 4.423385 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4943926150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000005 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000047 -0.000000424 -0.000000475 2 9 0.000000128 0.000000112 -0.000000021 3 9 0.000000578 0.000000850 0.000000365 4 8 0.000000043 0.000000225 0.000000075 5 7 0.000000108 -0.000000478 -0.000000014 6 7 -0.000000565 0.000000565 0.000000904 7 7 -0.000000084 0.000000019 0.000000469 8 7 0.000000018 -0.000000303 -0.000000206 9 7 -0.000000466 -0.000000391 -0.000000147 10 6 -0.000000295 0.000000100 0.000000562 11 6 -0.000000435 0.000000944 0.000001188 12 6 -0.000000096 -0.000000044 0.000000143 13 6 0.000000171 0.000000077 0.000000063 14 6 0.000000095 -0.000000109 -0.000000228 15 6 0.000000452 0.000000130 -0.000000351 16 6 -0.000000014 -0.000000070 -0.000000298 17 6 -0.000000233 -0.000000528 -0.000000453 18 6 -0.000000114 -0.000000377 -0.000000399 19 6 -0.000000154 -0.000000617 0.000000092 20 6 -0.000000212 -0.000000420 -0.000000237 21 6 -0.000000397 -0.000000596 -0.000000347 22 6 -0.000000567 -0.000000600 -0.000000228 23 6 -0.000000367 -0.000000376 -0.000000231 24 6 -0.000000089 -0.000000181 -0.000000259 25 6 -0.000000115 -0.000000200 -0.000000204 26 6 0.000000212 0.000000319 0.000000098 27 6 0.000000368 0.000000507 0.000000167 28 6 0.000000519 0.000000632 0.000000256 29 6 0.000000457 0.000000652 0.000000251 30 6 0.000000367 0.000000451 0.000000131 31 6 0.000000227 0.000000251 0.000000071 32 1 -0.000000394 0.000000235 0.000000803 33 1 -0.000000163 0.000000271 0.000000525 34 1 0.000000020 0.000000041 0.000000015 35 1 0.000000090 -0.000000132 -0.000000310 36 1 -0.000000290 -0.000000721 -0.000000567 37 1 -0.000000482 -0.000000782 -0.000000383 38 1 -0.000000566 -0.000000808 -0.000000267 39 1 -0.000000006 -0.000000066 -0.000000055 40 1 0.000000057 -0.000000031 -0.000000151 41 1 0.000000353 0.000000505 0.000000216 42 1 0.000000581 0.000000773 0.000000284 43 1 0.000000357 0.000000429 0.000000113 44 1 -0.000000167 -0.000000061 0.000000141 45 1 -0.000000205 -0.000000083 0.000000136 46 1 0.000000421 0.000000123 -0.000000327 47 1 0.000000411 -0.000000023 -0.000000572 48 1 0.000000491 0.000000210 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 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 0.000000428 RMS 0.000000099 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= 1.00D-11 DEPred=-2.73D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.68100288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.17386 0.82614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 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 0.000026 0.000004 NO Predicted change in Energy=-8.131513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928260 6.666798 2 9 0 -2.010742 10.807678 2.820758 3 9 0 2.349020 9.406358 -0.071946 4 8 0 1.087314 8.425773 4.448300 5 7 0 1.127529 11.186779 5.096719 6 7 0 2.119168 10.907679 5.972492 7 7 0 2.735326 12.582008 4.589402 8 7 0 -0.487348 7.382551 6.488941 9 7 0 3.761465 4.252717 11.999755 10 6 0 3.055879 11.767514 5.628248 11 6 0 1.517471 12.184097 4.282638 12 6 0 -0.104803 10.428551 5.106727 13 6 0 -0.056364 9.192571 4.169301 14 6 0 -1.346832 8.332254 4.367486 15 6 0 -1.354420 7.107840 3.441630 16 6 0 -1.471172 7.876925 5.798362 17 6 0 -2.190563 7.235643 8.031528 18 6 0 -0.870980 7.018647 7.765213 19 6 0 2.981969 4.723792 11.286248 20 6 0 0.123611 6.437370 8.684355 21 6 0 -0.112479 6.380335 10.061755 22 6 0 0.818382 5.817808 10.916926 23 6 0 2.013411 5.306410 10.402801 24 6 0 2.264313 5.366687 9.029860 25 6 0 1.324677 5.928391 8.182153 26 6 0 0.058724 9.653788 2.719806 27 6 0 1.168862 9.310349 1.952778 28 6 0 1.266862 9.753456 0.645390 29 6 0 0.295529 10.538314 0.050611 30 6 0 -0.817123 10.888804 0.804695 31 6 0 -0.912044 10.444208 2.109791 32 1 0 4.002402 11.814566 6.147855 33 1 0 0.888620 12.583480 3.500063 34 1 0 0.945322 8.005932 5.317358 35 1 0 -2.208101 8.961263 4.132524 36 1 0 -2.740507 7.011547 8.932608 37 1 0 -1.024855 6.794590 10.475514 38 1 0 0.629613 5.779426 11.983391 39 1 0 3.192173 4.971441 8.633059 40 1 0 1.514425 5.970834 7.116920 41 1 0 1.950857 8.701016 2.384542 42 1 0 0.412447 10.864228 -0.975667 43 1 0 -1.611960 11.500800 0.395484 44 1 0 -0.927140 11.085598 4.823358 45 1 0 -0.254334 10.104958 6.136243 46 1 0 -0.464708 6.500674 3.615417 47 1 0 -2.238545 6.494277 3.627269 48 1 0 -1.365814 7.414824 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468529 3.895184 5.601521 2.836409 0.000000 6 N 5.941239 5.196112 6.232338 3.089942 1.352118 7 N 7.652986 5.366704 5.653508 4.473270 2.188389 8 N 2.551934 5.244787 7.428730 2.780664 4.360994 9 N 9.344259 12.670433 13.201553 9.032716 10.132658 10 C 7.223343 5.871451 6.210227 4.053981 2.082861 11 C 6.630895 4.059545 5.231607 3.786486 1.345149 12 C 4.113026 3.000332 5.821064 2.421938 1.446947 13 C 4.043264 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701015 3.808548 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944444 4.266226 17 C 1.719250 6.320118 9.538664 5.000041 5.935851 18 C 2.540900 6.332727 8.802876 4.100833 5.337436 19 C 8.190256 11.558778 12.301855 8.003244 9.138896 20 C 3.985957 7.618190 9.510003 4.777723 6.036213 21 C 4.702076 8.696942 10.858531 6.093783 7.020763 22 C 6.074454 9.922232 11.660869 6.979752 7.924408 23 C 6.760553 10.195349 11.253557 6.785585 7.969821 24 C 6.291628 9.296958 9.958364 5.633297 7.115852 25 C 4.977301 7.979787 9.015303 4.498324 6.099952 26 C 5.268111 2.371569 3.619470 2.356631 3.023594 27 C 6.426090 3.620120 2.345527 2.648916 3.661566 28 C 7.587671 4.072628 1.343918 4.032010 4.678478 29 C 7.827865 3.614576 2.348014 4.942613 5.155186 30 C 6.912362 2.344316 3.604249 4.792625 4.721433 31 C 5.598889 1.358205 4.058528 3.679693 3.692291 32 H 8.002590 6.945595 6.871613 4.782274 3.124723 33 H 6.827762 3.467164 4.998612 4.269093 2.134750 34 H 4.145758 4.777144 5.742488 0.975546 3.193692 35 H 2.841845 2.273528 6.216353 3.353539 4.124200 36 H 2.455347 7.231726 10.616987 6.063107 6.863549 37 H 4.426093 8.698973 11.377754 6.591610 7.270181 38 H 6.772662 10.780011 12.705989 7.999390 8.770043 39 H 7.115434 9.742424 9.805943 5.820228 7.443043 40 H 4.917232 7.367419 8.011191 3.651121 5.606870 41 H 6.571764 4.508057 2.586576 2.254010 3.769985 42 H 8.859713 4.504208 2.586969 5.985058 6.122846 43 H 7.344883 2.553704 4.504946 5.759096 5.450231 44 H 4.190021 2.293870 6.125119 3.357583 2.075242 45 H 3.523569 3.817227 6.768095 2.732916 2.039728 46 H 4.200591 4.644565 5.473273 2.609305 5.166145 47 H 3.440319 4.394062 6.573443 3.932697 5.958969 48 H 4.593698 3.479810 4.883602 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405329 0.000000 9 N 9.127626 11.195686 7.630029 0.000000 10 C 1.317288 1.358439 5.702908 9.877557 0.000000 11 C 2.201565 1.317425 5.651719 11.291422 2.085883 12 C 2.434166 3.601575 3.366745 10.030095 3.471991 13 C 3.305455 4.411157 2.973659 10.014688 4.294755 14 C 4.606736 5.896921 2.478149 10.049321 5.724893 15 C 5.736711 6.928919 3.180155 10.371380 6.778245 16 C 4.701737 6.426042 1.299698 8.886655 5.971584 17 C 6.024721 8.043397 2.302628 7.750569 7.337491 18 C 5.222969 7.351341 1.381473 6.858664 6.522161 19 C 8.198834 10.327640 6.489939 1.156987 9.035068 20 C 5.596437 7.832386 2.467079 5.385032 6.807967 21 C 6.496088 8.747422 3.729606 4.825977 7.662648 22 C 7.214310 9.458681 4.874465 3.504821 8.268949 23 C 7.142341 9.340830 5.087481 2.591568 8.101171 24 C 6.330179 8.485305 4.253424 3.507516 7.291648 25 C 5.505191 7.692101 2.874888 4.829069 6.604154 26 C 4.049400 4.385666 4.434309 11.357786 4.680792 27 C 4.428617 4.484345 5.199636 11.543093 4.807034 28 C 5.516944 5.070732 6.545650 12.860901 5.664440 29 C 6.207316 5.543458 7.212755 13.939279 6.343541 30 C 5.943760 5.459930 6.686794 13.796032 6.248115 31 C 4.931888 4.901221 5.360137 12.569314 5.465812 32 H 2.097562 2.150169 6.317987 9.564745 1.080792 33 H 3.230396 2.144058 6.154376 12.243350 3.145152 34 H 3.198007 4.967345 1.952884 8.165275 4.324420 35 H 5.089133 6.144592 3.317532 10.940724 6.149937 36 H 6.896272 8.937462 3.344529 7.700272 8.193663 37 H 6.861457 9.070804 4.065388 5.629679 8.054710 38 H 8.040439 10.265487 5.831517 3.484193 9.062660 39 H 6.593093 8.630215 4.893830 3.489312 7.431963 40 H 5.103711 7.182380 2.528714 5.642977 6.180108 41 H 4.215575 4.531986 4.952705 10.747929 4.598490 42 H 7.154837 6.270289 8.285655 14.942877 7.170450 43 H 6.736181 6.136518 7.440091 14.699235 7.017242 44 H 3.260699 3.963286 4.084134 10.962297 4.120352 45 H 2.510913 4.179301 2.755031 9.206310 3.738938 46 H 5.626181 6.940569 3.005887 9.654583 6.647227 47 H 6.630825 7.919947 3.470574 10.541501 7.735753 48 H 6.094845 6.952461 4.187740 11.337936 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231244 4.806196 4.827129 3.916586 4.667187 18 C 6.671949 4.391129 4.280201 3.673764 4.351441 19 C 10.336898 8.958734 8.936016 8.923497 9.275020 20 C 7.371759 5.364804 5.292375 4.938436 5.488194 21 C 8.350963 6.398470 6.529382 6.144779 6.774787 22 C 9.221288 7.474600 7.595041 7.342055 7.890837 23 C 9.219812 7.666262 7.631693 7.541353 7.940110 24 C 8.340922 6.828335 6.606661 6.600962 6.881509 25 C 7.374093 5.634989 5.353982 5.240916 5.571465 26 C 3.312529 2.514833 1.525451 2.537102 2.999976 27 C 3.715939 3.580502 2.535355 3.621630 3.665335 28 C 4.381825 4.716009 3.805715 4.764998 4.657183 29 C 4.702319 5.073128 4.347236 5.118541 5.097989 30 C 4.384541 4.384827 3.844026 4.417015 4.640884 31 C 3.694729 3.103789 2.557415 3.121951 3.619509 32 H 3.128973 4.458040 5.221409 6.626501 7.627088 33 H 1.080455 2.865655 3.583174 4.880839 5.917539 34 H 4.342242 2.648813 1.931197 2.502542 3.100603 35 H 4.928396 2.743331 2.164447 1.092082 2.154363 36 H 8.155236 5.767167 5.886474 4.952468 5.664040 37 H 8.594296 6.547980 6.815909 6.306829 7.048565 38 H 10.055332 8.333201 8.554538 8.271958 8.869203 39 H 8.587968 7.285953 6.949537 7.077623 7.224033 40 H 6.829188 5.151118 4.640627 4.617628 4.799043 41 H 3.990293 3.823663 2.730554 3.865593 3.818442 42 H 5.532893 6.119875 5.430001 6.168892 6.061747 43 H 5.036884 5.061329 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089483 2.177269 2.732130 4.177780 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719285 1.397793 26 C 3.869797 6.254687 5.767533 10.306995 6.776828 27 C 4.879857 7.248541 6.572462 10.556398 7.393287 28 C 6.129545 8.535116 7.920948 11.893989 8.770884 29 C 6.575779 8.987955 8.559432 12.933104 9.559751 30 C 5.868212 8.213345 7.964284 12.739836 9.098862 31 C 4.528700 6.855398 6.612107 11.493210 7.768670 32 H 6.751827 7.928908 7.026132 8.816090 7.098808 33 H 5.744776 7.656037 7.228766 11.259728 8.076929 34 H 2.467276 4.218275 3.204009 7.109713 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204085 6.596983 2.931635 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684838 4.592613 2.146828 41 H 4.903425 7.154518 6.304343 9.804176 6.939061 42 H 7.639337 10.053450 9.635281 13.952131 10.629982 43 H 6.507180 8.765587 8.657462 13.625005 9.866910 44 H 3.397380 5.168244 5.019737 9.875356 6.133303 45 H 2.561053 3.946399 3.543884 8.121155 4.481844 46 H 2.769889 4.797998 4.201684 8.595262 5.103357 47 H 2.685930 4.466478 4.389507 9.436543 5.581858 48 H 3.436698 5.699857 5.407988 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082104 9.041510 7.941073 6.731898 27 C 8.716784 9.626871 9.388700 8.175426 7.089925 28 C 10.096952 11.008856 10.748982 9.515145 8.452056 29 C 10.847961 11.858894 11.725689 10.547453 9.403856 30 C 10.320658 11.430096 11.458564 10.375084 9.144391 31 C 8.965941 10.097703 10.184758 9.151931 7.891078 32 H 7.860135 8.297176 8.026004 7.273380 6.779058 33 H 9.084988 10.039378 10.093002 9.195286 8.148761 34 H 5.125506 6.013249 5.855763 4.742154 3.559092 35 H 6.797690 8.066537 8.396159 7.543697 6.170763 36 H 2.929152 4.245966 5.260105 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281456 9.077278 8.707453 7.441523 6.456922 42 H 11.924996 12.925359 12.764089 11.565593 10.443194 43 H 11.041032 12.202611 12.315039 11.278532 10.015378 44 H 7.088299 8.241847 8.554300 7.783700 6.553546 45 H 5.413187 6.510401 6.809718 6.096542 4.911491 46 H 6.457074 7.444774 7.323655 6.168442 4.938064 47 H 6.777591 7.933569 8.086903 7.122863 5.810658 48 H 7.837587 8.941637 8.944127 7.835857 6.553252 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647895 6.481394 7.248870 7.254944 33 H 3.143346 3.631255 4.037482 4.053787 3.611993 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308627 8.323802 9.604949 10.027236 9.208447 37 H 8.336676 9.153058 10.518469 11.155156 10.503832 38 H 10.057366 10.647601 12.031179 12.851065 12.375865 39 H 8.167585 8.218642 9.506700 10.631982 10.600610 40 H 5.917586 6.159557 7.500014 8.501783 8.334670 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957173 4.024983 45 H 3.460289 4.489796 5.708507 6.125770 5.418168 46 H 3.319372 3.650644 4.732862 5.439517 5.223030 47 H 4.010416 4.727008 5.639301 5.963912 5.412876 48 H 2.673591 3.195734 3.931867 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122777 4.159046 0.000000 34 H 4.436608 4.953903 4.925416 0.000000 35 H 2.823179 7.125534 4.807301 3.501509 0.000000 36 H 7.853488 8.734452 8.586590 5.257772 5.208229 37 H 9.127857 8.318780 9.264424 5.652922 6.806472 38 H 11.028367 9.047215 10.877917 7.035126 8.933802 39 H 9.452450 7.325371 9.465576 5.024972 8.083096 40 H 7.139340 6.424821 7.563093 2.775595 5.630851 41 H 3.363095 5.297693 4.176871 3.177365 4.518861 42 H 3.383894 8.033398 4.818167 6.932241 6.048319 43 H 2.131928 8.044208 4.130800 6.555809 4.557423 44 H 2.788379 5.156168 2.700323 3.637925 2.575056 45 H 4.093897 4.587231 3.794582 2.552579 3.023265 46 H 4.244819 7.389571 6.232602 2.674058 3.059627 47 H 4.434444 8.579524 6.846439 3.908773 2.518378 48 H 3.076383 7.890698 5.746280 3.772776 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829108 10.120241 7.382043 5.480855 42 H 11.088651 12.237538 13.922627 11.609454 9.521009 43 H 9.711307 11.140023 13.116340 11.557243 9.248379 44 H 6.064002 7.097124 9.046824 8.298523 6.114122 45 H 4.854885 5.511944 7.326714 6.668246 4.602306 46 H 5.806270 6.889200 8.469989 6.394377 4.056873 47 H 5.354079 6.961444 8.863527 7.541198 5.151353 48 H 6.693223 8.111948 9.929906 8.103391 5.716827 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955853 4.499716 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763874 4.403372 47 H 4.895422 6.878317 5.991854 4.922463 4.823801 48 H 3.557344 5.139906 4.555421 4.423387 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938898123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000046 0.000006 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000061 -0.000000520 -0.000000511 2 9 0.000000161 0.000000121 0.000000012 3 9 0.000000597 0.000000859 0.000000368 4 8 0.000000038 0.000000133 0.000000106 5 7 0.000000212 -0.000000751 -0.000000130 6 7 -0.000000786 0.000000936 0.000001095 7 7 0.000000155 -0.000000119 0.000000507 8 7 0.000000030 -0.000000155 -0.000000178 9 7 -0.000000464 -0.000000442 -0.000000111 10 6 -0.000000177 0.000000073 0.000000453 11 6 -0.000000683 0.000001104 0.000001383 12 6 -0.000000021 -0.000000181 0.000000023 13 6 0.000000010 0.000000098 -0.000000068 14 6 0.000000161 -0.000000003 -0.000000241 15 6 0.000000418 0.000000104 -0.000000337 16 6 0.000000104 -0.000000243 -0.000000348 17 6 -0.000000247 -0.000000604 -0.000000420 18 6 -0.000000138 -0.000000350 -0.000000383 19 6 -0.000000187 -0.000000511 0.000000001 20 6 -0.000000186 -0.000000439 -0.000000211 21 6 -0.000000378 -0.000000561 -0.000000391 22 6 -0.000000414 -0.000000597 -0.000000247 23 6 -0.000000410 -0.000000394 -0.000000223 24 6 -0.000000114 -0.000000275 -0.000000158 25 6 -0.000000229 -0.000000192 -0.000000168 26 6 0.000000181 0.000000285 0.000000085 27 6 0.000000330 0.000000513 0.000000204 28 6 0.000000479 0.000000640 0.000000238 29 6 0.000000516 0.000000654 0.000000260 30 6 0.000000349 0.000000432 0.000000135 31 6 0.000000207 0.000000213 0.000000117 32 1 -0.000000417 0.000000243 0.000000811 33 1 -0.000000183 0.000000305 0.000000473 34 1 0.000000035 0.000000108 0.000000023 35 1 0.000000164 -0.000000065 -0.000000304 36 1 -0.000000276 -0.000000709 -0.000000552 37 1 -0.000000457 -0.000000702 -0.000000398 38 1 -0.000000529 -0.000000756 -0.000000281 39 1 -0.000000063 -0.000000107 -0.000000046 40 1 0.000000021 -0.000000076 -0.000000182 41 1 0.000000363 0.000000511 0.000000200 42 1 0.000000576 0.000000775 0.000000277 43 1 0.000000358 0.000000424 0.000000101 44 1 -0.000000156 0.000000026 0.000000102 45 1 -0.000000187 -0.000000151 0.000000131 46 1 0.000000413 0.000000139 -0.000000339 47 1 0.000000398 -0.000000029 -0.000000552 48 1 0.000000484 0.000000236 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000402 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 0.000000083 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.96D-11 DEPred=-8.13D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.03490876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80741 0.19259 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 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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-0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.271601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973910 7.928229 6.666787 2 9 0 -2.010742 10.807688 2.820760 3 9 0 2.349012 9.406354 -0.071950 4 8 0 1.087306 8.425770 4.448296 5 7 0 1.127534 11.186768 5.096730 6 7 0 2.119158 10.907666 5.972520 7 7 0 2.735359 12.581965 4.589412 8 7 0 -0.487350 7.382557 6.488940 9 7 0 3.761481 4.252757 11.999760 10 6 0 3.055890 11.767476 5.628269 11 6 0 1.517495 12.184080 4.282650 12 6 0 -0.104805 10.428550 5.106726 13 6 0 -0.056369 9.192571 4.169299 14 6 0 -1.346840 8.332257 4.367484 15 6 0 -1.354434 7.107847 3.441623 16 6 0 -1.471177 7.876921 5.798358 17 6 0 -2.190571 7.235616 8.031517 18 6 0 -0.870983 7.018641 7.765207 19 6 0 2.981982 4.723825 11.286251 20 6 0 0.123612 6.437374 8.684352 21 6 0 -0.112483 6.380332 10.061750 22 6 0 0.818382 5.817814 10.916924 23 6 0 2.013420 5.306433 10.402802 24 6 0 2.264326 5.366717 9.029862 25 6 0 1.324687 5.928412 8.182152 26 6 0 0.058718 9.653789 2.719804 27 6 0 1.168855 9.310346 1.952774 28 6 0 1.266856 9.753455 0.645388 29 6 0 0.295526 10.538318 0.050610 30 6 0 -0.817124 10.888812 0.804696 31 6 0 -0.912047 10.444214 2.109790 32 1 0 4.002410 11.814516 6.147882 33 1 0 0.888656 12.583467 3.500068 34 1 0 0.945316 8.005933 5.317356 35 1 0 -2.208107 8.961270 4.132528 36 1 0 -2.740516 7.011507 8.932593 37 1 0 -1.024865 6.794575 10.475508 38 1 0 0.629610 5.779427 11.983388 39 1 0 3.192193 4.971485 8.633064 40 1 0 1.514438 5.970860 7.116921 41 1 0 1.950847 8.701010 2.384538 42 1 0 0.412445 10.864234 -0.975667 43 1 0 -1.611958 11.500813 0.395486 44 1 0 -0.927134 11.085605 4.823353 45 1 0 -0.254345 10.104957 6.136240 46 1 0 -0.464722 6.500679 3.615404 47 1 0 -2.238559 6.494284 3.627264 48 1 0 -1.365833 7.414835 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900092 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794379 0.000000 5 N 5.468546 3.895192 5.601530 2.836406 0.000000 6 N 5.941245 5.196120 6.232366 3.089949 1.352118 7 N 7.653006 5.366718 5.653500 4.473248 2.188389 8 N 2.551934 5.244787 7.428726 2.780659 4.360977 9 N 9.344259 12.670427 13.201546 9.032710 10.132621 10 C 7.223353 5.871461 6.210240 4.053969 2.082862 11 C 6.630919 4.059560 5.231608 3.786475 1.345149 12 C 4.113047 3.000331 5.821064 2.421939 1.446947 13 C 4.043272 2.871713 4.880549 1.404926 2.497715 14 C 2.845591 2.993473 5.875506 2.437282 3.847409 15 C 3.701001 3.808548 5.598557 2.951679 5.053429 16 C 1.736377 4.212674 7.168928 2.944442 4.266224 17 C 1.719250 6.320129 9.538663 5.000042 5.935857 18 C 2.540901 6.332732 8.802873 4.100831 5.337427 19 C 8.190257 11.558773 12.301848 8.003239 9.138861 20 C 3.985958 7.618191 9.509998 4.777719 6.036194 21 C 4.702077 8.696943 10.858529 6.093782 7.020748 22 C 6.074454 9.922231 11.660866 6.979750 7.924386 23 C 6.760553 10.195345 11.253551 6.785580 7.969789 24 C 6.291628 9.296953 9.958355 5.633288 7.115815 25 C 4.977302 7.979784 9.015294 4.498314 6.099919 26 C 5.268117 2.371569 3.619470 2.356631 3.023602 27 C 6.426092 3.620120 2.345527 2.648915 3.661573 28 C 7.587673 4.072628 1.343918 4.032009 4.678487 29 C 7.827871 3.614576 2.348014 4.942612 5.155196 30 C 6.912372 2.344316 3.604249 4.792625 4.721444 31 C 5.598900 1.358205 4.058528 3.679693 3.692300 32 H 8.002595 6.945606 6.871628 4.782261 3.124724 33 H 6.827793 3.467183 4.998600 4.269080 2.134751 34 H 4.145760 4.777144 5.742488 0.975546 3.193680 35 H 2.841847 2.273532 6.216355 3.353538 4.124200 36 H 2.455347 7.231740 10.616985 6.063108 6.863560 37 H 4.426093 8.698977 11.377755 6.591612 7.270175 38 H 6.772662 10.780011 12.705987 7.999389 8.770024 39 H 7.115434 9.742417 9.805931 5.820216 7.442998 40 H 4.917233 7.367415 8.011180 3.651107 5.606832 41 H 6.571764 4.508057 2.586576 2.254009 3.769990 42 H 8.859719 4.504208 2.586969 5.985058 6.122857 43 H 7.344894 2.553703 4.504946 5.759096 5.450242 44 H 4.190055 2.293866 6.125113 3.357583 2.075242 45 H 3.523585 3.817220 6.768098 2.732921 2.039728 46 H 4.200578 4.644563 5.473265 2.609305 5.166143 47 H 3.440295 4.394065 6.573442 3.932697 5.958969 48 H 4.593685 3.479808 4.883604 3.355290 5.267487 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414404 6.405302 0.000000 9 N 9.127577 11.195619 7.630030 0.000000 10 C 1.317289 1.358439 5.702878 9.877488 0.000000 11 C 2.201565 1.317425 5.651702 11.291375 2.085883 12 C 2.434166 3.601575 3.366738 10.030080 3.471992 13 C 3.305462 4.411149 2.973655 10.014682 4.294752 14 C 4.606735 5.896915 2.478150 10.049324 5.724888 15 C 5.736716 6.928910 3.180164 10.371395 6.778239 16 C 4.701729 6.426036 1.299697 8.886656 5.971573 17 C 6.024715 8.043402 2.302628 7.750569 7.337487 18 C 5.222948 7.351323 1.381473 6.858664 6.522137 19 C 8.198786 10.327577 6.489940 1.156987 9.035001 20 C 5.596405 7.832353 2.467079 5.385032 6.807928 21 C 6.496059 8.747397 3.729606 4.825977 7.662615 22 C 7.214274 9.458644 4.874465 3.504821 8.268905 23 C 7.142296 9.340775 5.087481 2.591568 8.101111 24 C 6.330129 8.485239 4.253425 3.507517 7.291580 25 C 5.505146 7.692045 2.874889 4.829069 6.604094 26 C 4.049417 4.385664 4.434306 11.357780 4.680799 27 C 4.428641 4.484337 5.199633 11.543086 4.807042 28 C 5.516970 5.070729 6.545647 12.860894 5.664453 29 C 6.207340 5.543465 7.212753 13.939272 6.343557 30 C 5.943779 5.459943 6.686793 13.796025 6.248132 31 C 4.931903 4.901231 5.360136 12.569308 5.465824 32 H 2.097562 2.150169 6.317952 9.564660 1.080791 33 H 3.230396 2.144058 6.154365 12.243309 3.145152 34 H 3.197999 4.967316 1.952879 8.165270 4.324396 35 H 5.089131 6.144594 3.317531 10.940723 6.149935 36 H 6.896268 8.937473 3.344529 7.700272 8.193663 37 H 6.861436 9.070794 4.065387 5.629679 8.054690 38 H 8.040406 10.265456 5.831517 3.484193 9.062621 39 H 6.593038 8.630135 4.893831 3.489312 7.431882 40 H 5.103665 7.182316 2.528716 5.642978 6.180042 41 H 4.215599 4.531969 4.952700 10.747923 4.598492 42 H 7.154862 6.270298 8.285653 14.942870 7.170468 43 H 6.736197 6.136536 7.440090 14.699229 7.017260 44 H 3.260697 3.963291 4.084134 10.962287 4.120354 45 H 2.510909 4.179304 2.755022 9.206300 3.738939 46 H 5.626186 6.940551 3.005899 9.654603 6.647217 47 H 6.630826 7.919939 3.470583 10.541518 7.735745 48 H 6.094857 6.952457 4.187748 11.337952 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919338 2.561358 1.535075 0.000000 16 C 5.457210 2.975926 2.527142 1.506716 2.481795 17 C 7.231255 4.806209 4.827133 3.916586 4.667181 18 C 6.671940 4.391131 4.280201 3.673765 4.351444 19 C 10.336854 8.958720 8.936010 8.923499 9.275035 20 C 7.371737 5.364799 5.292372 4.938437 5.488202 21 C 8.350947 6.398468 6.529382 6.144780 6.774792 22 C 9.221263 7.474594 7.595039 7.342056 7.890846 23 C 9.219774 7.666249 7.631688 7.541354 7.940123 24 C 8.340876 6.828318 6.606653 6.600964 6.881525 25 C 7.374054 5.634974 5.353975 5.240918 5.571479 26 C 3.312535 2.514834 1.525451 2.537102 2.999974 27 C 3.715940 3.580503 2.535355 3.621629 3.665332 28 C 4.381830 4.716010 3.805715 4.764998 4.657181 29 C 4.702329 5.073128 4.347236 5.118542 5.097987 30 C 4.384556 4.384827 3.844026 4.417016 4.640882 31 C 3.694742 3.103789 2.557415 3.121952 3.619507 32 H 3.128973 4.458040 5.221406 6.626493 7.627080 33 H 1.080455 2.865656 3.583172 4.880843 5.917540 34 H 4.342225 2.648809 1.931196 2.502543 3.100610 35 H 4.928402 2.743328 2.164446 1.092082 2.154364 36 H 8.155251 5.767183 5.886480 4.952467 5.664031 37 H 8.594291 6.547985 6.815911 6.306829 7.048567 38 H 10.055311 8.333198 8.554537 8.271958 8.869210 39 H 8.587913 7.285933 6.949527 7.077626 7.224052 40 H 6.829144 5.151100 4.640618 4.617631 4.799061 41 H 3.990288 3.823664 2.730554 3.865591 3.818440 42 H 5.532904 6.119875 5.430001 6.168893 6.061745 43 H 5.036901 5.061328 4.689296 5.087907 5.351954 44 H 2.734084 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177269 2.732125 4.177777 46 H 6.056025 4.216841 2.778459 2.167587 1.091074 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884250 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767533 10.306990 6.776826 27 C 4.879856 7.248542 6.572460 10.556391 7.393283 28 C 6.129544 8.535116 7.920946 11.893982 8.770880 29 C 6.575780 8.987958 8.559432 12.933098 9.559749 30 C 5.868214 8.213351 7.964286 12.739831 9.098861 31 C 4.528703 6.855405 6.612108 11.493205 7.768669 32 H 6.751812 7.928898 7.026103 8.816009 7.098761 33 H 5.744782 7.656055 7.228764 11.259691 8.076915 34 H 2.467274 4.218275 3.204007 7.109708 3.804239 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821452 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779626 4.020346 2.684838 4.592613 2.146828 41 H 4.903422 7.154516 6.304340 9.804170 6.939056 42 H 7.639338 10.053453 9.635281 13.952125 10.629980 43 H 6.507183 8.765595 8.657465 13.625000 9.866910 44 H 3.397392 5.168269 5.019747 9.875348 6.133305 45 H 2.561052 3.946411 3.543885 8.121146 4.481840 46 H 2.769889 4.797993 4.201690 8.595282 5.103369 47 H 2.685928 4.466465 4.389508 9.436559 5.581866 48 H 3.436698 5.699851 5.407992 10.257111 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082101 9.041505 7.941066 6.731891 27 C 8.716783 9.626868 9.388694 8.175417 7.089917 28 C 10.096951 11.008853 10.748976 9.515137 8.452048 29 C 10.847961 11.858892 11.725684 10.547446 9.403850 30 C 10.320658 11.430095 11.458560 10.375078 9.144386 31 C 8.965942 10.097701 10.184753 9.151924 7.891073 32 H 7.860093 8.297122 8.025931 7.273298 6.778988 33 H 9.084979 10.039360 10.092971 9.195247 8.148730 34 H 5.125504 6.013247 5.855758 4.742146 3.559083 35 H 6.797688 8.066535 8.396158 7.543696 6.170763 36 H 2.929153 4.245967 5.260105 5.269084 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281454 9.077275 8.707447 7.441513 6.456912 42 H 11.924995 12.925357 12.764083 11.565586 10.443188 43 H 11.041033 12.202610 12.315035 11.278527 10.015374 44 H 7.088305 8.241848 8.554294 7.783689 6.553539 45 H 5.413186 6.510397 6.809709 6.096530 4.911479 46 H 6.457084 7.444787 7.323673 6.168463 4.938083 47 H 6.777595 7.933577 8.086917 7.122882 5.810674 48 H 7.837592 8.941646 8.944141 7.835873 6.553267 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647904 6.481409 7.248889 7.254962 33 H 3.143345 3.631245 4.037474 4.053788 3.612004 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759324 4.034483 4.986288 5.041559 4.089587 36 H 7.308632 8.323803 9.604950 10.027241 9.208455 37 H 8.336678 9.153059 10.518470 11.155158 10.503835 38 H 10.057364 10.647600 12.031177 12.851064 12.375864 39 H 8.167575 8.218630 9.506689 10.631972 10.600601 40 H 5.917577 6.159546 7.500004 8.501775 8.334664 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903428 4.957166 4.024976 45 H 3.460288 4.489798 5.708508 6.125770 5.418165 46 H 3.319366 3.650636 4.732854 5.439510 5.223024 47 H 4.010416 4.727006 5.639300 5.963912 5.412878 48 H 2.673591 3.195736 3.931867 4.243827 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506596 0.000000 33 H 3.122787 4.159046 0.000000 34 H 4.436608 4.953877 4.925400 0.000000 35 H 2.823183 7.125530 4.807313 3.501508 0.000000 36 H 7.853496 8.734446 8.586614 5.257772 5.208230 37 H 9.127860 8.318753 9.264427 5.652922 6.806469 38 H 11.028367 9.047166 10.877903 7.035124 8.933799 39 H 9.452442 7.325275 9.465527 5.024963 8.083097 40 H 7.139334 6.424746 7.563055 2.775582 5.630852 41 H 3.363095 5.297696 4.176856 3.177365 4.518861 42 H 3.383894 8.033420 4.818168 6.932242 6.048323 43 H 2.131928 8.044227 4.130816 6.555809 4.557428 44 H 2.788374 5.156170 2.700327 3.637923 2.575059 45 H 4.093894 4.587232 3.794584 2.552579 3.023254 46 H 4.244814 7.389558 6.232595 2.674068 3.059627 47 H 4.434446 8.579514 6.846444 3.908778 2.518380 48 H 3.076381 7.890698 5.746283 3.772786 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317565 0.000000 38 H 4.709897 2.457949 0.000000 39 H 6.280800 4.949933 4.294680 0.000000 40 H 4.741755 4.290300 4.949956 2.472307 0.000000 41 H 8.230451 8.829109 10.120239 7.382031 5.480841 42 H 11.088655 12.237540 13.922626 11.609444 9.521002 43 H 9.711317 11.140026 13.116339 11.557235 9.248374 44 H 6.064031 7.097137 9.046827 8.298507 6.114111 45 H 4.854901 5.511948 7.326713 6.668230 4.602291 46 H 5.806262 6.889206 8.470001 6.394402 4.056896 47 H 5.354063 6.961441 8.863533 7.541221 5.151375 48 H 6.693214 8.111949 9.929913 8.103411 5.716845 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462835 5.955847 4.499709 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491628 6.394370 6.056844 4.763876 4.403373 47 H 4.895419 6.878317 5.991856 4.922467 4.823797 48 H 3.557347 5.139906 4.555418 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941932888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000020 -0.000007 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000150 -0.000000366 -0.000000446 2 9 0.000000115 0.000000016 0.000000032 3 9 0.000000542 0.000000885 0.000000412 4 8 0.000000050 0.000000297 0.000000110 5 7 -0.000000722 0.000001175 0.000001236 6 7 0.000000393 -0.000001243 -0.000000494 7 7 -0.000001091 0.000001059 0.000001508 8 7 0.000000095 -0.000000413 -0.000000249 9 7 -0.000000340 -0.000000525 -0.000000024 10 6 -0.000000537 0.000000566 0.000000982 11 6 0.000000845 -0.000000737 -0.000000749 12 6 -0.000000453 0.000000198 0.000000495 13 6 0.000000483 0.000000154 -0.000000101 14 6 0.000000052 -0.000000147 -0.000000196 15 6 0.000000563 0.000000119 -0.000000405 16 6 -0.000000270 -0.000000105 -0.000000396 17 6 -0.000000268 -0.000000528 -0.000000382 18 6 -0.000000204 -0.000000330 -0.000000338 19 6 -0.000000612 -0.000000303 -0.000000328 20 6 -0.000000170 -0.000000427 -0.000000194 21 6 -0.000000340 -0.000000518 -0.000000296 22 6 -0.000000214 -0.000000706 -0.000000292 23 6 -0.000000311 -0.000000432 -0.000000147 24 6 -0.000000108 -0.000000306 0.000000077 25 6 -0.000000154 -0.000000276 -0.000000175 26 6 0.000000162 0.000000402 0.000000122 27 6 0.000000339 0.000000555 0.000000162 28 6 0.000000611 0.000000609 0.000000167 29 6 0.000000420 0.000000656 0.000000315 30 6 0.000000354 0.000000425 0.000000092 31 6 0.000000281 0.000000269 0.000000120 32 1 -0.000000426 0.000000285 0.000000896 33 1 -0.000000148 0.000000167 0.000000616 34 1 0.000000073 0.000000014 0.000000071 35 1 0.000000129 -0.000000094 -0.000000303 36 1 -0.000000260 -0.000000698 -0.000000529 37 1 -0.000000481 -0.000000674 -0.000000415 38 1 -0.000000541 -0.000000740 -0.000000345 39 1 -0.000000127 -0.000000113 -0.000000059 40 1 0.000000000 -0.000000061 -0.000000217 41 1 0.000000377 0.000000517 0.000000213 42 1 0.000000582 0.000000763 0.000000270 43 1 0.000000363 0.000000393 0.000000096 44 1 -0.000000201 -0.000000044 0.000000126 45 1 -0.000000218 -0.000000130 0.000000174 46 1 0.000000360 0.000000156 -0.000000350 47 1 0.000000376 -0.000000013 -0.000000545 48 1 0.000000484 0.000000249 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001040 RMS 0.000000157 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 2.73D-11 DEPred=-3.27D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.63456787D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.14433 0.85567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 0.00000 -0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 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 0.000034 0.000004 NO Predicted change in Energy=-7.097637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928239 6.666788 2 9 0 -2.010745 10.807676 2.820759 3 9 0 2.349020 9.406371 -0.071948 4 8 0 1.087313 8.425775 4.448298 5 7 0 1.127524 11.186776 5.096729 6 7 0 2.119148 10.907681 5.972520 7 7 0 2.735332 12.581996 4.589423 8 7 0 -0.487345 7.382549 6.488936 9 7 0 3.761468 4.252730 11.999759 10 6 0 3.055870 11.767505 5.628277 11 6 0 1.517476 12.184095 4.282654 12 6 0 -0.104810 10.428548 5.106725 13 6 0 -0.056365 9.192570 4.169298 14 6 0 -1.346832 8.332249 4.367480 15 6 0 -1.354415 7.107838 3.441620 16 6 0 -1.471170 7.876916 5.798355 17 6 0 -2.190563 7.235627 8.031519 18 6 0 -0.870978 7.018642 7.765206 19 6 0 2.981972 4.723803 11.286250 20 6 0 0.123615 6.437371 8.684351 21 6 0 -0.112456 6.380383 10.061756 22 6 0 0.818406 5.817859 10.916930 23 6 0 2.013414 5.306417 10.402800 24 6 0 2.264296 5.366647 9.029854 25 6 0 1.324661 5.928349 8.182144 26 6 0 0.058722 9.653790 2.719804 27 6 0 1.168861 9.310355 1.952775 28 6 0 1.266861 9.753464 0.645389 29 6 0 0.295527 10.538322 0.050611 30 6 0 -0.817127 10.888809 0.804695 31 6 0 -0.912048 10.444209 2.109790 32 1 0 4.002387 11.814554 6.147894 33 1 0 0.888634 12.583476 3.500071 34 1 0 0.945322 8.005934 5.317356 35 1 0 -2.208102 8.961256 4.132519 36 1 0 -2.740506 7.011524 8.932598 37 1 0 -1.024815 6.794675 10.475516 38 1 0 0.629654 5.779514 11.983398 39 1 0 3.192141 4.971368 8.633051 40 1 0 1.514392 5.970757 7.116907 41 1 0 1.950857 8.701022 2.384538 42 1 0 0.412445 10.864239 -0.975666 43 1 0 -1.611964 11.500804 0.395485 44 1 0 -0.927144 11.085598 4.823352 45 1 0 -0.254347 10.104955 6.136239 46 1 0 -0.464703 6.500672 3.615408 47 1 0 -2.238539 6.494273 3.627256 48 1 0 -1.365807 7.414826 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900078 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794382 0.000000 5 N 5.468530 3.895188 5.601528 2.836407 0.000000 6 N 5.941230 5.196116 6.232365 3.089950 1.352118 7 N 7.652988 5.366716 5.653513 4.473260 2.188389 8 N 2.551934 5.244785 7.428730 2.780661 4.360984 9 N 9.344257 12.670431 13.201558 9.032717 10.132644 10 C 7.223337 5.871459 6.210247 4.053977 2.082861 11 C 6.630901 4.059558 5.231613 3.786482 1.345149 12 C 4.113030 3.000328 5.821064 2.421939 1.446947 13 C 4.043265 2.871711 4.880549 1.404926 2.497715 14 C 2.845592 2.993471 5.875507 2.437281 3.847410 15 C 3.701012 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212668 7.168929 2.944442 4.266223 17 C 1.719250 6.320118 9.538665 5.000040 5.935846 18 C 2.540900 6.332725 8.802876 4.100830 5.337426 19 C 8.190254 11.558775 12.301859 8.003245 9.138882 20 C 3.985956 7.618187 9.510003 4.777721 6.036200 21 C 4.702077 8.696923 10.858518 6.093766 7.020716 22 C 6.074454 9.922215 11.660859 6.979738 7.924364 23 C 6.760551 10.195346 11.253560 6.785585 7.969806 24 C 6.291624 9.296969 9.958381 5.633312 7.115871 25 C 4.977297 7.979801 9.015320 4.498342 6.099976 26 C 5.268111 2.371569 3.619470 2.356631 3.023600 27 C 6.426090 3.620120 2.345527 2.648918 3.661572 28 C 7.587671 4.072628 1.343918 4.032011 4.678485 29 C 7.827866 3.614576 2.348014 4.942614 5.155194 30 C 6.912363 2.344317 3.604249 4.792626 4.721441 31 C 5.598890 1.358205 4.058528 3.679693 3.692298 32 H 8.002579 6.945603 6.871638 4.782270 3.124723 33 H 6.827774 3.467179 4.998604 4.269085 2.134750 34 H 4.145757 4.777142 5.742490 0.975546 3.193685 35 H 2.841846 2.273528 6.216352 3.353538 4.124201 36 H 2.455348 7.231728 10.616987 6.063106 6.863546 37 H 4.426094 8.698939 11.377729 6.591580 7.270107 38 H 6.772663 10.779985 12.705971 7.999368 8.769981 39 H 7.115429 9.742446 9.805973 5.820257 7.443085 40 H 4.917226 7.367447 8.011223 3.651163 5.606928 41 H 6.571764 4.508056 2.586576 2.254012 3.769990 42 H 8.859713 4.504208 2.586970 5.985059 6.122854 43 H 7.344884 2.553704 4.504946 5.759097 5.450239 44 H 4.190034 2.293864 6.125114 3.357583 2.075242 45 H 3.523569 3.817219 6.768097 2.732919 2.039727 46 H 4.200587 4.644567 5.473273 2.609306 5.166146 47 H 3.440315 4.394061 6.573441 3.932697 5.958969 48 H 4.593696 3.479810 4.883599 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405314 0.000000 9 N 9.127606 11.195655 7.630029 0.000000 10 C 1.317288 1.358439 5.702890 9.877525 0.000000 11 C 2.201565 1.317425 5.651710 11.291402 2.085883 12 C 2.434165 3.601576 3.366742 10.030093 3.471991 13 C 3.305462 4.411155 2.973658 10.014689 4.294755 14 C 4.606736 5.896920 2.478150 10.049323 5.724891 15 C 5.736715 6.928917 3.180159 10.371385 6.778244 16 C 4.701729 6.426037 1.299698 8.886655 5.971575 17 C 6.024705 8.043390 2.302629 7.750566 7.337476 18 C 5.222949 7.351324 1.381473 6.858663 6.522139 19 C 8.198813 10.327609 6.489939 1.156987 9.035035 20 C 5.596414 7.832363 2.467079 5.385031 6.807939 21 C 6.496024 8.747360 3.729600 4.825977 7.662578 22 C 7.214250 9.458620 4.874461 3.504820 8.268880 23 C 7.142319 9.340801 5.087480 2.591568 8.101139 24 C 6.330199 8.485314 4.253428 3.507516 7.291659 25 C 5.505215 7.692116 2.874894 4.829069 6.604171 26 C 4.049415 4.385671 4.434307 11.357788 4.680802 27 C 4.428639 4.484348 5.199636 11.543096 4.807048 28 C 5.516968 5.070740 6.545649 12.860905 5.664459 29 C 6.207337 5.543471 7.212754 13.939281 6.343560 30 C 5.943776 5.459946 6.686793 13.796033 6.248132 31 C 4.931900 4.901234 5.360136 12.569314 5.465825 32 H 2.097562 2.150169 6.317965 9.564704 1.080791 33 H 3.230396 2.144058 6.154371 12.243333 3.145152 34 H 3.198006 4.967329 1.952880 8.165276 4.324408 35 H 5.089132 6.144596 3.317533 10.940724 6.149937 36 H 6.896255 8.937456 3.344529 7.700265 8.193648 37 H 6.861362 9.070715 4.065377 5.629681 8.054610 38 H 8.040357 10.265403 5.831511 3.484193 9.062567 39 H 6.593144 8.630252 4.893837 3.489312 7.432006 40 H 5.103780 7.182433 2.528726 5.642978 6.180167 41 H 4.215600 4.531984 4.952704 10.747934 4.598502 42 H 7.154859 6.270304 8.285654 14.942880 7.170471 43 H 6.736194 6.136537 7.440090 14.699236 7.017259 44 H 3.260696 3.963289 4.084136 10.962299 4.120352 45 H 2.510907 4.179301 2.755027 9.206311 3.738936 46 H 5.626188 6.940564 3.005891 9.654589 6.647226 47 H 6.630827 7.919945 3.470580 10.541509 7.735751 48 H 6.094852 6.952460 4.187743 11.337941 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800851 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231243 4.806197 4.827130 3.916586 4.667188 18 C 6.671940 4.391127 4.280200 3.673764 4.351443 19 C 10.336879 8.958732 8.936016 8.923498 9.275025 20 C 7.371745 5.364800 5.292374 4.938436 5.488199 21 C 8.350914 6.398440 6.529365 6.144774 6.774795 22 C 9.221240 7.474574 7.595027 7.342050 7.890846 23 C 9.219794 7.666259 7.631692 7.541353 7.940115 24 C 8.340938 6.828356 6.606676 6.600968 6.881509 25 C 7.374114 5.635014 5.353999 5.240923 5.571464 26 C 3.312538 2.514833 1.525451 2.537102 2.999974 27 C 3.715945 3.580502 2.535355 3.621629 3.665333 28 C 4.381834 4.716009 3.805715 4.764998 4.657182 29 C 4.702331 5.073127 4.347236 5.118541 5.097988 30 C 4.384556 4.384825 3.844026 4.417014 4.640883 31 C 3.694742 3.103788 2.557414 3.121951 3.619508 32 H 3.128972 4.458040 5.221410 6.626498 7.627085 33 H 1.080455 2.865656 3.583174 4.880844 5.917542 34 H 4.342234 2.648812 1.931196 2.502541 3.100605 35 H 4.928403 2.743330 2.164446 1.092082 2.154363 36 H 8.155236 5.767170 5.886476 4.952468 5.664040 37 H 8.594220 6.547928 6.815877 6.306816 7.048574 38 H 10.055265 8.333162 8.554516 8.271951 8.869213 39 H 8.588008 7.285992 6.949563 7.077633 7.224031 40 H 6.829244 5.151170 4.640664 4.617640 4.799036 41 H 3.990295 3.823665 2.730554 3.865592 3.818440 42 H 5.532905 6.119874 5.430001 6.168892 6.061746 43 H 5.036900 5.061327 4.689296 5.087905 5.351955 44 H 2.734084 1.090068 2.183941 2.822214 4.232531 45 H 3.301206 1.089483 2.177270 2.732127 4.177778 46 H 6.056033 4.216843 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246037 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028503 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453494 2.418334 25 C 4.158851 3.753460 2.486645 3.719286 1.397793 26 C 3.869797 6.254687 5.767532 10.306996 6.776827 27 C 4.879856 7.248542 6.572461 10.556400 7.393287 28 C 6.129544 8.535116 7.920947 11.893992 8.770884 29 C 6.575779 8.987955 8.559431 12.933106 9.559750 30 C 5.868211 8.213346 7.964283 12.739837 9.098861 31 C 4.528700 6.855398 6.612105 11.493210 7.768668 32 H 6.751815 7.928887 7.026106 8.816048 7.098774 33 H 5.744780 7.656042 7.228761 11.259712 8.076919 34 H 2.467274 4.218273 3.204006 7.109713 3.804241 35 H 2.119875 4.263837 4.331058 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821443 2.743452 2.723895 4.582591 2.157505 38 H 6.860563 5.068652 4.645479 2.670945 3.401847 39 H 6.182571 5.870452 4.631784 2.672999 3.401125 40 H 3.779631 4.020336 2.684836 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804180 6.939061 42 H 7.639337 10.053450 9.635281 13.952133 10.629982 43 H 6.507180 8.765588 8.657461 13.625005 9.866909 44 H 3.397387 5.168254 5.019740 9.875357 6.133305 45 H 2.561050 3.946398 3.543881 8.121156 4.481841 46 H 2.769888 4.797998 4.201687 8.595269 5.103362 47 H 2.685931 4.466480 4.389512 9.436551 5.581866 48 H 3.436698 5.699858 5.407990 10.257100 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040445 9.082090 9.041510 7.941088 6.731915 27 C 8.716770 9.626859 9.388702 8.175442 7.089942 28 C 10.096938 11.008844 10.748984 9.515162 8.452073 29 C 10.847946 11.858881 11.725690 10.547468 9.403872 30 C 10.320641 11.430082 11.458564 10.375099 9.144406 31 C 8.965924 10.097688 10.184756 9.151944 7.891093 32 H 7.860055 8.297095 8.025964 7.273387 6.779071 33 H 9.084947 10.039338 10.092988 9.195301 8.148782 34 H 5.125489 6.013236 5.855763 4.742169 3.559111 35 H 6.797682 8.066531 8.396159 7.543703 6.170770 36 H 2.929161 4.245970 5.260099 5.269072 4.273409 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281443 9.077267 8.707456 7.441540 6.456940 42 H 11.924981 12.925347 12.764090 11.565609 10.443210 43 H 11.041016 12.202596 12.315038 11.278546 10.015392 44 H 7.088275 8.241827 8.554301 7.783723 6.553574 45 H 5.413155 6.510375 6.809717 6.096567 4.911520 46 H 6.457085 7.444785 7.323660 6.168442 4.938062 47 H 6.777609 7.933586 8.086910 7.122860 5.810652 48 H 7.837592 8.941643 8.944132 7.835859 6.553253 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647912 6.481417 7.248893 7.254963 33 H 3.143347 3.631250 4.037478 4.053789 3.612003 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759322 4.034480 4.986285 5.041554 4.089582 36 H 7.308628 8.323803 9.604950 10.027238 9.208448 37 H 8.336645 9.153030 10.518441 11.155126 10.503801 38 H 10.057344 10.647581 12.031159 12.851044 12.375842 39 H 8.167612 8.218671 9.506729 10.632010 10.600636 40 H 5.917620 6.159592 7.500047 8.501814 8.334701 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903429 4.957166 4.024976 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319372 3.650643 4.732863 5.439517 5.223031 47 H 4.010414 4.727005 5.639299 5.963909 5.412874 48 H 2.673587 3.195730 3.931863 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506597 0.000000 33 H 3.122787 4.159047 0.000000 34 H 4.436608 4.953891 4.925407 0.000000 35 H 2.823179 7.125533 4.807311 3.501508 0.000000 36 H 7.853489 8.734431 8.586598 5.257770 5.208231 37 H 9.127825 8.318669 9.264358 5.652893 6.806457 38 H 11.028344 9.047107 10.877859 7.035106 8.933793 39 H 9.452475 7.325415 9.465612 5.025000 8.083107 40 H 7.139371 6.424880 7.563143 2.775639 5.630863 41 H 3.363095 5.297708 4.176862 3.177368 4.518860 42 H 3.383894 8.033424 4.818169 6.932243 6.048319 43 H 2.131928 8.044227 4.130814 6.555810 4.557423 44 H 2.788374 5.156168 2.700326 3.637925 2.575060 45 H 4.093893 4.587228 3.794583 2.552580 3.023260 46 H 4.244819 7.389569 6.232602 2.674062 3.059627 47 H 4.434442 8.579521 6.846443 3.908776 2.518377 48 H 3.076381 7.890699 5.746282 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317588 0.000000 38 H 4.709905 2.457952 0.000000 39 H 6.280785 4.949933 4.294679 0.000000 40 H 4.741738 4.290299 4.949957 2.472309 0.000000 41 H 8.230454 8.829082 10.120223 7.382074 5.480891 42 H 11.088652 12.237509 13.922606 11.609482 9.521040 43 H 9.711310 11.139992 13.116316 11.557268 9.248408 44 H 6.064014 7.097078 9.046790 8.298562 6.114172 45 H 4.854886 5.511886 7.326675 6.668288 4.602363 46 H 5.806268 6.889212 8.470003 6.394374 4.056861 47 H 5.354080 6.961468 8.863551 7.541188 5.151333 48 H 6.693223 8.111952 9.929914 8.103392 5.716823 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955846 4.499709 0.000000 45 H 4.572660 7.183336 6.061995 1.771437 0.000000 46 H 3.491634 6.394378 6.056850 4.763877 4.403373 47 H 4.895419 6.878314 5.991852 4.922466 4.823799 48 H 3.557339 5.139904 4.555420 4.423386 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938197753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000019 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3517 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1411 183. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000214 -0.000000452 -0.000000464 2 9 0.000000045 0.000000092 -0.000000071 3 9 0.000000633 0.000000827 0.000000319 4 8 0.000000236 0.000000226 0.000000077 5 7 -0.000000701 0.000000869 0.000001106 6 7 0.000000129 -0.000000593 -0.000000285 7 7 -0.000000449 0.000000722 0.000001165 8 7 -0.000000184 -0.000000172 -0.000000412 9 7 -0.000000429 -0.000000448 -0.000000110 10 6 -0.000000385 0.000000469 0.000001023 11 6 0.000000027 -0.000000804 -0.000000184 12 6 -0.000000079 0.000000268 0.000000305 13 6 0.000000037 0.000000159 0.000000161 14 6 0.000000216 0.000000075 -0.000000196 15 6 0.000000263 0.000000062 -0.000000375 16 6 0.000000144 -0.000000270 -0.000000171 17 6 -0.000000255 -0.000000452 -0.000000476 18 6 -0.000000077 -0.000000433 -0.000000356 19 6 -0.000000466 -0.000000385 -0.000000197 20 6 -0.000000227 -0.000000381 -0.000000288 21 6 -0.000000364 -0.000000655 -0.000000200 22 6 -0.000000459 -0.000000600 -0.000000325 23 6 -0.000000187 -0.000000497 -0.000000094 24 6 -0.000000203 -0.000000208 -0.000000079 25 6 0.000000061 -0.000000242 -0.000000252 26 6 0.000000324 0.000000282 0.000000095 27 6 0.000000405 0.000000446 0.000000202 28 6 0.000000414 0.000000706 0.000000324 29 6 0.000000488 0.000000611 0.000000175 30 6 0.000000370 0.000000438 0.000000180 31 6 0.000000271 0.000000371 0.000000003 32 1 -0.000000357 0.000000286 0.000000873 33 1 -0.000000106 0.000000319 0.000000536 34 1 0.000000101 0.000000077 -0.000000047 35 1 0.000000089 -0.000000080 -0.000000230 36 1 -0.000000301 -0.000000680 -0.000000569 37 1 -0.000000455 -0.000000768 -0.000000351 38 1 -0.000000579 -0.000000765 -0.000000290 39 1 -0.000000029 -0.000000082 -0.000000083 40 1 0.000000061 -0.000000068 -0.000000121 41 1 0.000000360 0.000000528 0.000000249 42 1 0.000000580 0.000000767 0.000000308 43 1 0.000000329 0.000000424 0.000000134 44 1 -0.000000186 -0.000000116 0.000000171 45 1 -0.000000298 -0.000000146 0.000000102 46 1 0.000000459 0.000000143 -0.000000333 47 1 0.000000458 -0.000000023 -0.000000573 48 1 0.000000492 0.000000155 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000096 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.05D-11 DEPred=-7.10D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00162 0.00265 0.00325 0.00390 0.00787 Eigenvalues --- 0.00987 0.01032 0.01342 0.01567 0.01661 Eigenvalues --- 0.01825 0.01926 0.02022 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02216 0.02222 0.02227 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02269 Eigenvalues --- 0.02289 0.02294 0.02308 0.02325 0.02345 Eigenvalues --- 0.02517 0.02571 0.02600 0.03331 0.04351 Eigenvalues --- 0.04694 0.05106 0.05268 0.05462 0.05599 Eigenvalues --- 0.05681 0.05976 0.06591 0.06779 0.06968 Eigenvalues --- 0.07174 0.08300 0.09061 0.09579 0.12707 Eigenvalues --- 0.15385 0.15646 0.15844 0.15977 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16051 0.16558 0.17303 0.17626 Eigenvalues --- 0.19168 0.19418 0.21123 0.22038 0.22264 Eigenvalues --- 0.22811 0.23103 0.23205 0.23570 0.23752 Eigenvalues --- 0.24119 0.24657 0.24923 0.24987 0.25071 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26721 Eigenvalues --- 0.27760 0.29170 0.29573 0.30480 0.31219 Eigenvalues --- 0.32920 0.34252 0.34421 0.34590 0.34655 Eigenvalues --- 0.34731 0.34974 0.35149 0.35244 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35616 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36566 0.38440 Eigenvalues --- 0.39410 0.39920 0.40673 0.42473 0.42846 Eigenvalues --- 0.43446 0.44524 0.45855 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47683 0.47885 0.48125 Eigenvalues --- 0.48450 0.48895 0.50525 0.52098 0.52363 Eigenvalues --- 0.53203 0.53982 0.55628 0.59801 0.62301 Eigenvalues --- 0.65983 0.84590 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.54618040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52239 0.47761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.666189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973890 7.928282 6.666806 2 9 0 -2.010741 10.807670 2.820757 3 9 0 2.349026 9.406360 -0.071944 4 8 0 1.087320 8.425777 4.448303 5 7 0 1.127525 11.186789 5.096711 6 7 0 2.119174 10.907692 5.972474 7 7 0 2.735302 12.582042 4.589395 8 7 0 -0.487346 7.382547 6.488943 9 7 0 3.761451 4.252681 11.999751 10 6 0 3.055871 11.767544 5.628234 11 6 0 1.517453 12.184114 4.282631 12 6 0 -0.104802 10.428552 5.106726 13 6 0 -0.056359 9.192571 4.169302 14 6 0 -1.346826 8.332252 4.367487 15 6 0 -1.354409 7.107836 3.441635 16 6 0 -1.471167 7.876928 5.798365 17 6 0 -2.190557 7.235663 8.031536 18 6 0 -0.870977 7.018652 7.765217 19 6 0 2.981958 4.723764 11.286246 20 6 0 0.123611 6.437368 8.684358 21 6 0 -0.112475 6.380339 10.061759 22 6 0 0.818383 5.817804 10.916929 23 6 0 2.013404 5.306391 10.402801 24 6 0 2.264302 5.366662 9.029859 25 6 0 1.324670 5.928374 8.182153 26 6 0 0.058728 9.653787 2.719807 27 6 0 1.168868 9.310350 1.952779 28 6 0 1.266867 9.753455 0.645391 29 6 0 0.295531 10.538309 0.050610 30 6 0 -0.817122 10.888797 0.804693 31 6 0 -0.912042 10.444203 2.109790 32 1 0 4.002395 11.814605 6.147837 33 1 0 0.888593 12.583493 3.500062 34 1 0 0.945327 8.005932 5.317359 35 1 0 -2.208096 8.961258 4.132522 36 1 0 -2.740500 7.011576 8.932619 37 1 0 -1.024845 6.794606 10.475520 38 1 0 0.629617 5.779426 11.983394 39 1 0 3.192157 4.971405 8.633056 40 1 0 1.514414 5.970813 7.116919 41 1 0 1.950864 8.701020 2.384545 42 1 0 0.412448 10.864221 -0.975668 43 1 0 -1.611961 11.500789 0.395481 44 1 0 -0.927145 11.085594 4.823361 45 1 0 -0.254325 10.104960 6.136243 46 1 0 -0.464697 6.500670 3.615428 47 1 0 -2.238534 6.494272 3.627273 48 1 0 -1.365799 7.414817 2.394507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468516 3.895178 5.601517 2.836413 0.000000 6 N 5.941235 5.196107 6.232321 3.089939 1.352118 7 N 7.652972 5.366694 5.653517 4.473287 2.188389 8 N 2.551933 5.244787 7.428732 2.780667 4.361006 9 N 9.344258 12.670439 13.201560 9.032722 10.132689 10 C 7.223336 5.871443 6.210222 4.053991 2.082861 11 C 6.630878 4.059535 5.231611 3.786497 1.345149 12 C 4.113011 3.000332 5.821063 2.421938 1.446947 13 C 4.043259 2.871712 4.880549 1.404926 2.497713 14 C 2.845592 2.993469 5.875507 2.437282 3.847410 15 C 3.701024 3.808548 5.598561 2.951676 5.053428 16 C 1.736377 4.212665 7.168931 2.944445 4.266228 17 C 1.719250 6.320110 9.538666 5.000041 5.935846 18 C 2.540900 6.332725 8.802878 4.100834 5.337443 19 C 8.190255 11.558783 12.301861 8.003250 9.138925 20 C 3.985957 7.618191 9.510006 4.777726 6.036229 21 C 4.702076 8.696941 10.858532 6.093784 7.020774 22 C 6.074454 9.922233 11.660872 6.979754 7.924425 23 C 6.760553 10.195353 11.253562 6.785591 7.969846 24 C 6.291627 9.296963 9.958371 5.633305 7.115883 25 C 4.977301 7.979791 9.015310 4.498332 6.099979 26 C 5.268106 2.371569 3.619470 2.356631 3.023590 27 C 6.426088 3.620120 2.345527 2.648917 3.661562 28 C 7.587668 4.072628 1.343918 4.032010 4.678473 29 C 7.827861 3.614576 2.348014 4.942613 5.155179 30 C 6.912356 2.344316 3.604249 4.792626 4.721426 31 C 5.598881 1.358205 4.058528 3.679693 3.692285 32 H 8.002586 6.945588 6.871605 4.782284 3.124723 33 H 6.827739 3.467151 4.998627 4.269105 2.134750 34 H 4.145756 4.777144 5.742488 0.975546 3.193702 35 H 2.841844 2.273525 6.216350 3.353539 4.124199 36 H 2.455347 7.231718 10.616988 6.063106 6.863542 37 H 4.426093 8.698970 11.377753 6.591608 7.270183 38 H 6.772662 10.780012 12.705990 7.999391 8.770056 39 H 7.115433 9.742431 9.805953 5.820239 7.443080 40 H 4.917231 7.367423 8.011200 3.651133 5.606901 41 H 6.571764 4.508056 2.586576 2.254011 3.769983 42 H 8.859709 4.504208 2.586969 5.985059 6.122840 43 H 7.344874 2.553704 4.504946 5.759096 5.450224 44 H 4.189997 2.293871 6.125123 3.357583 2.075242 45 H 3.523557 3.817231 6.768092 2.732913 2.039729 46 H 4.200599 4.644567 5.473279 2.609305 5.166147 47 H 3.440334 4.394060 6.573444 3.932696 5.958969 48 H 4.593707 3.479812 4.883601 3.355281 5.267480 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414446 6.405348 0.000000 9 N 9.127667 11.195741 7.630029 0.000000 10 C 1.317288 1.358439 5.702930 9.877613 0.000000 11 C 2.201565 1.317425 5.651732 11.291461 2.085883 12 C 2.434166 3.601575 3.366751 10.030109 3.471992 13 C 3.305452 4.411163 2.973663 10.014695 4.294758 14 C 4.606737 5.896925 2.478148 10.049321 5.724898 15 C 5.736709 6.928927 3.180149 10.371368 6.778250 16 C 4.701743 6.426047 1.299698 8.886655 5.971592 17 C 6.024725 8.043394 2.302629 7.750568 7.337494 18 C 5.222983 7.351353 1.381473 6.858664 6.522178 19 C 8.198874 10.327690 6.489939 1.156987 9.035120 20 C 5.596461 7.832411 2.467080 5.385032 6.807997 21 C 6.496109 8.747440 3.729606 4.825976 7.662672 22 C 7.214336 9.458709 4.874465 3.504820 8.268982 23 C 7.142377 9.340873 5.087481 2.591568 8.101218 24 C 6.330220 8.485356 4.253424 3.507516 7.291703 25 C 5.505227 7.692144 2.874888 4.829069 6.604201 26 C 4.049390 4.385668 4.434311 11.357793 4.680789 27 C 4.428603 4.484354 5.199639 11.543099 4.807031 28 C 5.516929 5.070737 6.545652 12.860908 5.664434 29 C 6.207301 5.543456 7.212757 13.939286 6.343531 30 C 5.943749 5.459924 6.686795 13.796039 6.248105 31 C 4.931878 4.901216 5.360139 12.569321 5.465804 32 H 2.097562 2.150169 6.318011 9.564813 1.080791 33 H 3.230396 2.144058 6.154385 12.243384 3.145152 34 H 3.198015 4.967366 1.952887 8.165281 4.324438 35 H 5.089134 6.144590 3.317533 10.940726 6.149938 36 H 6.896274 8.937454 3.344529 7.700271 8.193662 37 H 6.861469 9.070809 4.065388 5.629679 8.054721 38 H 8.040463 10.265510 5.831518 3.484193 9.062688 39 H 6.593139 8.630278 4.893829 3.489312 7.432028 40 H 5.103750 7.182430 2.528713 5.642978 6.180159 41 H 4.215562 4.532001 4.952708 10.747936 4.598492 42 H 7.154822 6.270286 8.285656 14.942884 7.170439 43 H 6.736170 6.136507 7.440091 14.699242 7.017230 44 H 3.260700 3.963282 4.084134 10.962309 4.120350 45 H 2.510915 4.179299 2.755037 9.206321 3.738938 46 H 5.626179 6.940583 3.005878 9.654567 6.647236 47 H 6.630826 7.919953 3.470568 10.541487 7.735758 48 H 6.094839 6.952466 4.187735 11.337923 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975920 2.527142 1.506716 2.481796 17 C 7.231237 4.806187 4.827126 3.916586 4.667191 18 C 6.671956 4.391129 4.280202 3.673764 4.351439 19 C 10.336934 8.958748 8.936022 8.923496 9.275009 20 C 7.371776 5.364809 5.292378 4.938436 5.488189 21 C 8.350975 6.398471 6.529383 6.144779 6.774783 22 C 9.221307 7.474605 7.595044 7.342054 7.890831 23 C 9.219844 7.666273 7.631698 7.541352 7.940100 24 C 8.340960 6.828350 6.606668 6.600961 6.881497 25 C 7.374125 5.635001 5.353989 5.240915 5.571454 26 C 3.312529 2.514833 1.525451 2.537102 2.999977 27 C 3.715943 3.580501 2.535355 3.621630 3.665336 28 C 4.381827 4.716009 3.805715 4.764998 4.657185 29 C 4.702315 5.073128 4.347236 5.118540 5.097990 30 C 4.384534 4.384827 3.844026 4.417014 4.640884 31 C 3.694722 3.103789 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221412 6.626507 7.627094 33 H 1.080455 2.865654 3.583178 4.880837 5.917541 34 H 4.342257 2.648816 1.931197 2.502540 3.100597 35 H 4.928391 2.743332 2.164447 1.092082 2.154363 36 H 8.155225 5.767155 5.886471 4.952468 5.664046 37 H 8.594297 6.547976 6.815907 6.306829 7.048565 38 H 10.055348 8.333205 8.554540 8.271957 8.869198 39 H 8.588015 7.285972 6.949546 7.077622 7.224019 40 H 6.829225 5.151134 4.640636 4.617626 4.799029 41 H 3.990302 3.823663 2.730554 3.865593 3.818443 42 H 5.532889 6.119875 5.430001 6.168892 6.061748 43 H 5.036874 5.061329 4.689296 5.087903 5.351956 44 H 2.734079 1.090068 2.183940 2.822206 4.232527 45 H 3.301205 1.089484 2.177269 2.732133 4.177781 46 H 6.056039 4.216841 2.778461 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540552 4.933111 3.762761 2.453493 2.418334 25 C 4.158847 3.753466 2.486646 3.719285 1.397793 26 C 3.869797 6.254684 5.767534 10.307001 6.776831 27 C 4.879858 7.248541 6.572463 10.556404 7.393290 28 C 6.129545 8.535115 7.920949 11.893995 8.770887 29 C 6.575778 8.987952 8.559432 12.933110 9.559753 30 C 5.868210 8.213341 7.964283 12.739842 9.098863 31 C 4.528698 6.855393 6.612105 11.493216 7.768671 32 H 6.751838 7.928915 7.026153 8.816153 7.098843 33 H 5.744773 7.656024 7.228768 11.259759 8.076941 34 H 2.467276 4.218274 3.204011 7.109719 3.804246 35 H 2.119875 4.263836 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870460 4.631784 2.672999 3.401125 40 H 3.779624 4.020346 2.684837 4.592614 2.146828 41 H 4.903427 7.154520 6.304346 9.804183 6.939065 42 H 7.639336 10.053447 9.635281 13.952137 10.629984 43 H 6.507177 8.765582 8.657460 13.625011 9.866911 44 H 3.397372 5.168227 5.019730 9.875366 6.133302 45 H 2.561053 3.946390 3.543883 8.121165 4.481848 46 H 2.769888 4.798002 4.201680 8.595247 5.103349 47 H 2.685932 4.466486 4.389506 9.436530 5.581853 48 H 3.436698 5.699861 5.407986 10.257084 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082106 9.041516 7.941080 6.731904 27 C 8.716785 9.626873 9.388706 8.175433 7.089932 28 C 10.096953 11.008859 10.748988 9.515153 8.452062 29 C 10.847962 11.858896 11.725694 10.547460 9.403862 30 C 10.320658 11.430098 11.458569 10.375090 9.144396 31 C 8.965941 10.097705 10.184762 9.151937 7.891083 32 H 7.860164 8.297216 8.026060 7.273444 6.779112 33 H 9.084994 10.039392 10.093028 9.195319 8.148788 34 H 5.125507 6.013252 5.855768 4.742162 3.559099 35 H 6.797692 8.066539 8.396161 7.543698 6.170764 36 H 2.929152 4.245965 5.260104 5.269084 4.273421 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281457 9.077281 8.707459 7.441531 6.456930 42 H 11.924996 12.925361 12.764094 11.565600 10.443200 43 H 11.041032 12.202613 12.315043 11.278538 10.015382 44 H 7.088295 8.241848 8.554307 7.783710 6.553554 45 H 5.413187 6.510404 6.809727 6.096554 4.911501 46 H 6.457067 7.444764 7.323641 6.168426 4.938050 47 H 6.777589 7.933563 8.086892 7.122849 5.810645 48 H 7.837583 8.941631 8.944117 7.835845 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654471 5.647892 6.481386 7.248859 7.254933 33 H 3.143350 3.631267 4.037493 4.053790 3.611989 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759320 4.034480 4.986283 5.041552 4.089579 36 H 7.308624 8.323802 9.604948 10.027233 9.208442 37 H 8.336674 9.153057 10.518468 11.155154 10.503830 38 H 10.057367 10.647603 12.031180 12.851066 12.375866 39 H 8.167594 8.218652 9.506710 10.631991 10.600618 40 H 5.917594 6.159566 7.500023 8.501790 8.334676 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728911 3.973033 4.903438 4.957177 4.024987 45 H 3.460289 4.489794 5.708506 6.125771 5.418170 46 H 3.319376 3.650649 4.732868 5.439522 5.223034 47 H 4.010416 4.727008 5.639301 5.963911 5.412874 48 H 2.673590 3.195733 3.931865 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506575 0.000000 33 H 3.122772 4.159047 0.000000 34 H 4.436608 4.953922 4.925429 0.000000 35 H 2.823176 7.125537 4.807293 3.501508 0.000000 36 H 7.853482 8.734456 8.586573 5.257772 5.208229 37 H 9.127854 8.318796 9.264420 5.652920 6.806474 38 H 11.028369 9.047250 10.877928 7.035127 8.933804 39 H 9.452458 7.325447 9.465617 5.024982 8.083097 40 H 7.139346 6.424880 7.563124 2.775606 5.630850 41 H 3.363095 5.297693 4.176887 3.177366 4.518860 42 H 3.383894 8.033385 4.818170 6.932241 6.048316 43 H 2.131928 8.044195 4.130791 6.555809 4.557419 44 H 2.788383 5.156167 2.700319 3.637926 2.575053 45 H 4.093899 4.587231 3.794580 2.552578 3.023272 46 H 4.244822 7.389581 6.232610 2.674051 3.059627 47 H 4.434443 8.579532 6.846437 3.908769 2.518377 48 H 3.076384 7.890699 5.746281 3.772769 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741756 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829107 10.120242 7.382054 5.480866 42 H 11.088648 12.237536 13.922629 11.609463 9.521016 43 H 9.711301 11.140021 13.116341 11.557251 9.248384 44 H 6.063983 7.097114 9.046823 8.298538 6.114132 45 H 4.854874 5.511939 7.326716 6.668261 4.602319 46 H 5.806275 6.889196 8.469981 6.394359 4.056855 47 H 5.354089 6.961446 8.863524 7.541180 5.151336 48 H 6.693229 8.111947 9.929901 8.103377 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462841 5.955858 4.499720 0.000000 45 H 4.572652 7.183338 6.062002 1.771437 0.000000 46 H 3.491640 6.394382 6.056853 4.763873 4.403370 47 H 4.895423 6.878315 5.991851 4.922459 4.823803 48 H 3.557341 5.139906 4.555422 4.423387 4.740552 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934469089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000054 0.000002 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3046 2477. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000184 -0.000000508 -0.000000536 2 9 0.000000176 0.000000157 -0.000000027 3 9 0.000000634 0.000000839 0.000000338 4 8 0.000000100 0.000000035 0.000000096 5 7 0.000000687 -0.000001421 -0.000000985 6 7 -0.000001159 0.000001765 0.000002040 7 7 0.000000443 -0.000000631 -0.000000117 8 7 -0.000000019 -0.000000096 -0.000000141 9 7 -0.000000415 -0.000000467 -0.000000068 10 6 -0.000000054 -0.000000206 0.000000241 11 6 -0.000001304 0.000002072 0.000002353 12 6 0.000000056 -0.000000439 -0.000000210 13 6 -0.000000225 0.000000092 0.000000037 14 6 0.000000199 0.000000003 -0.000000268 15 6 0.000000334 0.000000052 -0.000000360 16 6 0.000000218 -0.000000242 -0.000000321 17 6 -0.000000104 -0.000000581 -0.000000505 18 6 -0.000000151 -0.000000422 -0.000000285 19 6 -0.000000263 -0.000000469 -0.000000066 20 6 -0.000000204 -0.000000404 -0.000000330 21 6 -0.000000375 -0.000000600 -0.000000382 22 6 -0.000000435 -0.000000582 -0.000000240 23 6 -0.000000374 -0.000000408 -0.000000217 24 6 -0.000000168 -0.000000239 -0.000000214 25 6 -0.000000151 -0.000000203 -0.000000125 26 6 0.000000223 0.000000226 0.000000068 27 6 0.000000355 0.000000493 0.000000232 28 6 0.000000427 0.000000663 0.000000297 29 6 0.000000532 0.000000651 0.000000209 30 6 0.000000342 0.000000451 0.000000150 31 6 0.000000156 0.000000224 0.000000108 32 1 -0.000000381 0.000000221 0.000000796 33 1 -0.000000120 0.000000328 0.000000540 34 1 0.000000029 0.000000159 -0.000000018 35 1 0.000000162 -0.000000064 -0.000000262 36 1 -0.000000289 -0.000000704 -0.000000557 37 1 -0.000000455 -0.000000701 -0.000000369 38 1 -0.000000540 -0.000000735 -0.000000276 39 1 -0.000000066 -0.000000120 -0.000000060 40 1 0.000000029 -0.000000109 -0.000000148 41 1 0.000000360 0.000000521 0.000000204 42 1 0.000000572 0.000000780 0.000000284 43 1 0.000000349 0.000000427 0.000000106 44 1 -0.000000098 0.000000028 0.000000126 45 1 -0.000000181 -0.000000140 0.000000095 46 1 0.000000430 0.000000140 -0.000000337 47 1 0.000000418 -0.000000035 -0.000000562 48 1 0.000000483 0.000000203 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001351 RMS 0.000000169 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 158 160 DE= 2.86D-11 DEPred=-4.67D-11 R=-6.14D-01 Trust test=-6.14D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.71010912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65461 0.34539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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-0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.382904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928264 6.666799 2 9 0 -2.010743 10.807674 2.820756 3 9 0 2.349024 9.406362 -0.071946 4 8 0 1.087316 8.425776 4.448301 5 7 0 1.127525 11.186784 5.096719 6 7 0 2.119161 10.907689 5.972497 7 7 0 2.735319 12.582017 4.589405 8 7 0 -0.487345 7.382549 6.488940 9 7 0 3.761459 4.252701 11.999753 10 6 0 3.055872 11.767524 5.628252 11 6 0 1.517463 12.184106 4.282642 12 6 0 -0.104806 10.428552 5.106725 13 6 0 -0.056362 9.192571 4.169300 14 6 0 -1.346829 8.332252 4.367485 15 6 0 -1.354413 7.107837 3.441630 16 6 0 -1.471169 7.876924 5.798362 17 6 0 -2.190560 7.235648 8.031529 18 6 0 -0.870977 7.018649 7.765213 19 6 0 2.981965 4.723781 11.286247 20 6 0 0.123613 6.437370 8.684355 21 6 0 -0.112470 6.380352 10.061757 22 6 0 0.818390 5.817821 10.916928 23 6 0 2.013409 5.306402 10.402800 24 6 0 2.264303 5.366663 9.029857 25 6 0 1.324670 5.928371 8.182150 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168864 9.310351 1.952777 28 6 0 1.266864 9.753457 0.645390 29 6 0 0.295529 10.538312 0.050609 30 6 0 -0.817124 10.888801 0.804693 31 6 0 -0.912045 10.444205 2.109789 32 1 0 4.002394 11.814577 6.147860 33 1 0 0.888612 12.583487 3.500067 34 1 0 0.945324 8.005935 5.317359 35 1 0 -2.208099 8.961259 4.132522 36 1 0 -2.740503 7.011554 8.932610 37 1 0 -1.024837 6.794623 10.475518 38 1 0 0.629628 5.779451 11.983394 39 1 0 3.192156 4.971402 8.633055 40 1 0 1.514411 5.970802 7.116916 41 1 0 1.950860 8.701020 2.384543 42 1 0 0.412447 10.864226 -0.975668 43 1 0 -1.611962 11.500794 0.395481 44 1 0 -0.927144 11.085598 4.823355 45 1 0 -0.254337 10.104959 6.136241 46 1 0 -0.464701 6.500672 3.615420 47 1 0 -2.238537 6.494273 3.627268 48 1 0 -1.365806 7.414820 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468523 3.895184 5.601523 2.836410 0.000000 6 N 5.941232 5.196112 6.232344 3.089946 1.352118 7 N 7.652980 5.366704 5.653512 4.473271 2.188389 8 N 2.551934 5.244787 7.428730 2.780664 4.360996 9 N 9.344258 12.670437 13.201557 9.032720 10.132670 10 C 7.223336 5.871451 6.210231 4.053982 2.082861 11 C 6.630889 4.059547 5.231615 3.786491 1.345149 12 C 4.113020 3.000331 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701018 3.808549 5.598560 2.951676 5.053429 16 C 1.736377 4.212667 7.168930 2.944443 4.266225 17 C 1.719250 6.320116 9.538665 5.000040 5.935846 18 C 2.540900 6.332727 8.802876 4.100832 5.337435 19 C 8.190255 11.558781 12.301859 8.003248 9.138907 20 C 3.985957 7.618191 9.510004 4.777723 6.036216 21 C 4.702077 8.696937 10.858527 6.093778 7.020753 22 C 6.074454 9.922229 11.660867 6.979749 7.924403 23 C 6.760552 10.195351 11.253560 6.785588 7.969829 24 C 6.291626 9.296965 9.958372 5.633306 7.115873 25 C 4.977300 7.979794 9.015310 4.498333 6.099971 26 C 5.268109 2.371569 3.619470 2.356631 3.023595 27 C 6.426089 3.620120 2.345527 2.648917 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827864 3.614576 2.348014 4.942613 5.155187 30 C 6.912360 2.344316 3.604249 4.792626 4.721434 31 C 5.598886 1.358205 4.058528 3.679693 3.692292 32 H 8.002583 6.945595 6.871616 4.782274 3.124723 33 H 6.827756 3.467166 4.998620 4.269097 2.134750 34 H 4.145756 4.777143 5.742488 0.975546 3.193694 35 H 2.841845 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231724 10.616987 6.063106 6.863544 37 H 4.426094 8.698963 11.377746 6.591600 7.270159 38 H 6.772662 10.780005 12.705984 7.999384 8.770031 39 H 7.115432 9.742435 9.805956 5.820242 7.443073 40 H 4.917230 7.367430 8.011204 3.651139 5.606901 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859712 4.504208 2.586969 5.985059 6.122848 43 H 7.344880 2.553704 4.504946 5.759096 5.450232 44 H 4.190015 2.293868 6.125119 3.357583 2.075242 45 H 3.523562 3.817226 6.768095 2.732916 2.039728 46 H 4.200593 4.644567 5.473276 2.609305 5.166147 47 H 3.440324 4.394061 6.573444 3.932696 5.958969 48 H 4.593701 3.479812 4.883601 3.355283 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405331 0.000000 9 N 9.127641 11.195702 7.630029 0.000000 10 C 1.317289 1.358439 5.702909 9.877573 0.000000 11 C 2.201565 1.317425 5.651722 11.291435 2.085883 12 C 2.434166 3.601575 3.366747 10.030103 3.471991 13 C 3.305457 4.411158 2.973661 10.014693 4.294755 14 C 4.606737 5.896922 2.478149 10.049322 5.724894 15 C 5.736713 6.928921 3.180153 10.371375 6.778246 16 C 4.701736 6.426042 1.299698 8.886656 5.971583 17 C 6.024715 8.043392 2.302629 7.750568 7.337485 18 C 5.222967 7.351339 1.381473 6.858664 6.522159 19 C 8.198847 10.327653 6.489940 1.156987 9.035081 20 C 5.596440 7.832389 2.467079 5.385031 6.807970 21 C 6.496076 8.747410 3.729604 4.825977 7.662636 22 C 7.214303 9.458674 4.874464 3.504820 8.268941 23 C 7.142351 9.340840 5.087481 2.591568 8.101181 24 C 6.330204 8.485329 4.253425 3.507516 7.291675 25 C 5.505215 7.692123 2.874890 4.829069 6.604178 26 C 4.049404 4.385668 4.434309 11.357791 4.680794 27 C 4.428622 4.484348 5.199637 11.543097 4.807037 28 C 5.516949 5.070736 6.545650 12.860906 5.664444 29 C 6.207320 5.543462 7.212756 13.939284 6.343544 30 C 5.943764 5.459934 6.686795 13.796037 6.248118 31 C 4.931890 4.901224 5.360138 12.569319 5.465814 32 H 2.097562 2.150169 6.317988 9.564762 1.080791 33 H 3.230396 2.144058 6.154379 12.243362 3.145152 34 H 3.198012 4.967346 1.952883 8.165279 4.324422 35 H 5.089133 6.144592 3.317533 10.940725 6.149937 36 H 6.896265 8.937455 3.344529 7.700269 8.193656 37 H 6.861431 9.070779 4.065385 5.629680 8.054683 38 H 8.040424 10.265472 5.831516 3.484193 9.062644 39 H 6.593132 8.630253 4.893832 3.489312 7.432004 40 H 5.103751 7.182415 2.528717 5.642978 6.180146 41 H 4.215581 4.531989 4.952706 10.747934 4.598493 42 H 7.154842 6.270293 8.285655 14.942882 7.170453 43 H 6.736183 6.136521 7.440091 14.699240 7.017244 44 H 3.260698 3.963286 4.084135 10.962306 4.120352 45 H 2.510912 4.179301 2.755033 9.206320 3.738938 46 H 5.626184 6.940571 3.005884 9.654576 6.647229 47 H 6.630827 7.919948 3.470573 10.541495 7.735753 48 H 6.094847 6.952463 4.187738 11.337931 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975922 2.527142 1.506716 2.481796 17 C 7.231240 4.806192 4.827128 3.916586 4.667189 18 C 6.671948 4.391129 4.280201 3.673764 4.351440 19 C 10.336910 8.958742 8.936020 8.923497 9.275016 20 C 7.371762 5.364806 5.292377 4.938436 5.488193 21 C 8.350953 6.398463 6.529378 6.144778 6.774787 22 C 9.221282 7.474596 7.595039 7.342053 7.890836 23 C 9.219822 7.666268 7.631696 7.541353 7.940106 24 C 8.340945 6.828350 6.606669 6.600963 6.881503 25 C 7.374114 5.635003 5.353991 5.240918 5.571459 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715947 3.580502 2.535355 3.621630 3.665335 28 C 4.381833 4.716009 3.805715 4.764998 4.657184 29 C 4.702326 5.073128 4.347236 5.118541 5.097989 30 C 4.384546 4.384827 3.844026 4.417014 4.640884 31 C 3.694734 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583178 4.880842 5.917544 34 H 4.342246 2.648813 1.931197 2.502541 3.100601 35 H 4.928397 2.743330 2.164446 1.092082 2.154363 36 H 8.155230 5.767163 5.886473 4.952468 5.664042 37 H 8.594273 6.547964 6.815899 6.306825 7.048567 38 H 10.055319 8.333193 8.554533 8.271956 8.869203 39 H 8.588002 7.285976 6.949550 7.077626 7.224025 40 H 6.829222 5.151142 4.640643 4.617631 4.799034 41 H 3.990301 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061747 43 H 5.036888 5.061329 4.689296 5.087905 5.351956 44 H 2.734081 1.090068 2.183941 2.822209 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056037 4.216841 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453493 2.418334 25 C 4.158848 3.753464 2.486646 3.719285 1.397793 26 C 3.869797 6.254686 5.767533 10.306999 6.776829 27 C 4.879857 7.248541 6.572462 10.556402 7.393288 28 C 6.129544 8.535116 7.920948 11.893993 8.770885 29 C 6.575779 8.987954 8.559432 12.933108 9.559752 30 C 5.868211 8.213344 7.964284 12.739840 9.098863 31 C 4.528700 6.855396 6.612106 11.493214 7.768671 32 H 6.751826 7.928902 7.026130 8.816104 7.098810 33 H 5.744777 7.656033 7.228765 11.259739 8.076932 34 H 2.467274 4.218273 3.204009 7.109717 3.804244 35 H 2.119875 4.263836 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821450 2.743445 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.672999 3.401125 40 H 3.779626 4.020343 2.684837 4.592614 2.146828 41 H 4.903425 7.154518 6.304344 9.804180 6.939062 42 H 7.639336 10.053449 9.635281 13.952135 10.629983 43 H 6.507179 8.765586 8.657461 13.625009 9.866911 44 H 3.397379 5.168241 5.019736 9.875364 6.133305 45 H 2.561051 3.946394 3.543883 8.121163 4.481846 46 H 2.769888 4.797999 4.201683 8.595256 5.103354 47 H 2.685931 4.466481 4.389507 9.436538 5.581857 48 H 3.436698 5.699859 5.407988 10.257091 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040457 9.082101 9.041514 7.941082 6.731906 27 C 8.716780 9.626869 9.388703 8.175434 7.089933 28 C 10.096949 11.008854 10.748985 9.515153 8.452064 29 C 10.847957 11.858892 11.725692 10.547461 9.403863 30 C 10.320653 11.430094 11.458567 10.375092 9.144398 31 C 8.965937 10.097700 10.184760 9.151938 7.891085 32 H 7.860121 8.297167 8.026015 7.273408 6.779083 33 H 9.084978 10.039373 10.093011 9.195307 8.148780 34 H 5.125501 6.013247 5.855766 4.742163 3.559101 35 H 6.797689 8.066536 8.396160 7.543699 6.170766 36 H 2.929154 4.245967 5.260103 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077276 8.707456 7.441532 6.456930 42 H 11.924992 12.925357 12.764092 11.565601 10.443201 43 H 11.041028 12.202609 12.315042 11.278540 10.015384 44 H 7.088292 8.241844 8.554306 7.783714 6.553560 45 H 5.413179 6.510397 6.809725 6.096558 4.911506 46 H 6.457074 7.444772 7.323649 6.168433 4.938056 47 H 6.777594 7.933570 8.086898 7.122854 5.810649 48 H 7.837586 8.941636 8.944124 7.835852 6.553247 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481397 7.248873 7.254947 33 H 3.143352 3.631263 4.037490 4.053794 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089581 36 H 7.308626 8.323802 9.604949 10.027236 9.208445 37 H 8.336666 9.153049 10.518460 11.155146 10.503822 38 H 10.057360 10.647596 12.031174 12.851060 12.375860 39 H 8.167598 8.218655 9.506713 10.631995 10.600622 40 H 5.917600 6.159571 7.500027 8.501795 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957172 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319373 3.650645 4.732865 5.439519 5.223032 47 H 4.010416 4.727008 5.639301 5.963911 5.412875 48 H 2.673590 3.195733 3.931866 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953904 4.925419 0.000000 35 H 2.823178 7.125534 4.807303 3.501508 0.000000 36 H 7.853486 8.734445 8.586585 5.257771 5.208229 37 H 9.127847 8.318751 9.264402 5.652912 6.806469 38 H 11.028362 9.047196 10.877905 7.035121 8.933801 39 H 9.452462 7.325416 9.465607 5.024986 8.083100 40 H 7.139352 6.424861 7.563123 2.775614 5.630854 41 H 3.363095 5.297696 4.176879 3.177366 4.518860 42 H 3.383894 8.033401 4.818174 6.932242 6.048318 43 H 2.131928 8.044210 4.130805 6.555809 4.557422 44 H 2.788379 5.156168 2.700321 3.637925 2.575056 45 H 4.093896 4.587231 3.794581 2.552579 3.023265 46 H 4.244820 7.389572 6.232608 2.674057 3.059627 47 H 4.434444 8.579524 6.846442 3.908772 2.518377 48 H 3.076383 7.890698 5.746285 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741751 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829100 10.120236 7.382057 5.480870 42 H 11.088650 12.237529 13.922622 11.609467 9.521021 43 H 9.711306 11.140014 13.116335 11.557255 9.248390 44 H 6.063998 7.097108 9.046816 8.298544 6.114143 45 H 4.854880 5.511925 7.326706 6.668268 4.602331 46 H 5.806271 6.889202 8.469989 6.394367 4.056861 47 H 5.354083 6.961451 8.863531 7.541185 5.151338 48 H 6.693225 8.111948 9.929905 8.103384 5.716819 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499715 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491637 6.394379 6.056851 4.763875 4.403371 47 H 4.895422 6.878316 5.991853 4.922462 4.823800 48 H 3.557342 5.139906 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935639348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000019 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3158 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000105 -0.000000425 -0.000000458 2 9 0.000000115 0.000000096 -0.000000018 3 9 0.000000619 0.000000841 0.000000346 4 8 0.000000157 0.000000168 0.000000091 5 7 -0.000000294 0.000000310 0.000000403 6 7 -0.000000143 -0.000000128 0.000000416 7 7 -0.000000441 0.000000429 0.000000868 8 7 -0.000000064 -0.000000238 -0.000000291 9 7 -0.000000485 -0.000000429 -0.000000149 10 6 -0.000000311 0.000000310 0.000000750 11 6 -0.000000096 0.000000141 0.000000487 12 6 -0.000000178 -0.000000030 0.000000170 13 6 0.000000066 0.000000137 0.000000042 14 6 0.000000160 0.000000001 -0.000000236 15 6 0.000000374 0.000000084 -0.000000377 16 6 0.000000086 -0.000000244 -0.000000278 17 6 -0.000000213 -0.000000528 -0.000000464 18 6 -0.000000143 -0.000000381 -0.000000315 19 6 -0.000000128 -0.000000568 0.000000083 20 6 -0.000000209 -0.000000406 -0.000000261 21 6 -0.000000388 -0.000000608 -0.000000326 22 6 -0.000000566 -0.000000568 -0.000000244 23 6 -0.000000376 -0.000000404 -0.000000212 24 6 -0.000000121 -0.000000219 -0.000000257 25 6 -0.000000116 -0.000000183 -0.000000211 26 6 0.000000228 0.000000306 0.000000100 27 6 0.000000375 0.000000489 0.000000197 28 6 0.000000447 0.000000676 0.000000272 29 6 0.000000487 0.000000637 0.000000233 30 6 0.000000361 0.000000433 0.000000153 31 6 0.000000238 0.000000291 0.000000054 32 1 -0.000000386 0.000000263 0.000000860 33 1 -0.000000112 0.000000273 0.000000591 34 1 0.000000075 0.000000082 0.000000000 35 1 0.000000121 -0.000000075 -0.000000264 36 1 -0.000000280 -0.000000686 -0.000000559 37 1 -0.000000454 -0.000000744 -0.000000376 38 1 -0.000000553 -0.000000778 -0.000000265 39 1 -0.000000017 -0.000000105 -0.000000065 40 1 0.000000051 -0.000000063 -0.000000152 41 1 0.000000368 0.000000519 0.000000224 42 1 0.000000576 0.000000769 0.000000292 43 1 0.000000348 0.000000414 0.000000114 44 1 -0.000000163 -0.000000040 0.000000144 45 1 -0.000000232 -0.000000144 0.000000128 46 1 0.000000425 0.000000146 -0.000000335 47 1 0.000000417 -0.000000023 -0.000000558 48 1 0.000000486 0.000000203 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 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 0.000000235 RMS 0.000000045 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= -6.64D-11 DEPred=-6.38D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.09149430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44638 0.55362 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 3.28128 0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 -0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.322614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973889 7.928281 6.666805 2 9 0 -2.010741 10.807672 2.820756 3 9 0 2.349026 9.406359 -0.071946 4 8 0 1.087320 8.425777 4.448302 5 7 0 1.127523 11.186790 5.096714 6 7 0 2.119167 10.907697 5.972483 7 7 0 2.735304 12.582037 4.589397 8 7 0 -0.487344 7.382547 6.488942 9 7 0 3.761450 4.252680 11.999752 10 6 0 3.055871 11.767540 5.628236 11 6 0 1.517449 12.184121 4.282641 12 6 0 -0.104804 10.428551 5.106725 13 6 0 -0.056359 9.192571 4.169301 14 6 0 -1.346826 8.332251 4.367486 15 6 0 -1.354408 7.107834 3.441634 16 6 0 -1.471166 7.876927 5.798364 17 6 0 -2.190556 7.235663 8.031535 18 6 0 -0.870976 7.018653 7.765216 19 6 0 2.981958 4.723764 11.286247 20 6 0 0.123613 6.437369 8.684358 21 6 0 -0.112472 6.380345 10.061759 22 6 0 0.818385 5.817809 10.916929 23 6 0 2.013405 5.306391 10.402801 24 6 0 2.264301 5.366658 9.029858 25 6 0 1.324669 5.928371 8.182152 26 6 0 0.058727 9.653787 2.719805 27 6 0 1.168867 9.310350 1.952778 28 6 0 1.266866 9.753454 0.645390 29 6 0 0.295531 10.538308 0.050608 30 6 0 -0.817123 10.888797 0.804692 31 6 0 -0.912043 10.444203 2.109788 32 1 0 4.002396 11.814596 6.147838 33 1 0 0.888590 12.583502 3.500073 34 1 0 0.945327 8.005933 5.317359 35 1 0 -2.208096 8.961256 4.132520 36 1 0 -2.740498 7.011576 8.932618 37 1 0 -1.024840 6.794616 10.475520 38 1 0 0.629621 5.779435 11.983395 39 1 0 3.192154 4.971397 8.633056 40 1 0 1.514412 5.970805 7.116918 41 1 0 1.950864 8.701020 2.384543 42 1 0 0.412448 10.864221 -0.975670 43 1 0 -1.611961 11.500789 0.395480 44 1 0 -0.927146 11.085593 4.823359 45 1 0 -0.254328 10.104958 6.136242 46 1 0 -0.464696 6.500669 3.615427 47 1 0 -2.238532 6.494270 3.627272 48 1 0 -1.365799 7.414815 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900065 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654318 4.233239 4.794381 0.000000 5 N 5.468514 3.895179 5.601522 2.836414 0.000000 6 N 5.941231 5.196108 6.232333 3.089946 1.352118 7 N 7.652970 5.366694 5.653517 4.473283 2.188389 8 N 2.551934 5.244788 7.428732 2.780666 4.361004 9 N 9.344258 12.670441 13.201562 9.032724 10.132689 10 C 7.223333 5.871443 6.210224 4.053988 2.082861 11 C 6.630877 4.059537 5.231625 3.786503 1.345149 12 C 4.113010 3.000331 5.821064 2.421938 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993470 5.875507 2.437282 3.847411 15 C 3.701024 3.808551 5.598561 2.951675 5.053430 16 C 1.736377 4.212666 7.168930 2.944444 4.266226 17 C 1.719250 6.320111 9.538665 5.000040 5.935843 18 C 2.540900 6.332725 8.802878 4.100834 5.337440 19 C 8.190255 11.558785 12.301863 8.003252 9.138924 20 C 3.985957 7.618191 9.510006 4.777726 6.036226 21 C 4.702076 8.696940 10.858531 6.093783 7.020767 22 C 6.074454 9.922232 11.660872 6.979753 7.924419 23 C 6.760552 10.195354 11.253564 6.785592 7.969845 24 C 6.291627 9.296966 9.958374 5.633307 7.115885 25 C 4.977300 7.979794 9.015312 4.498334 6.099981 26 C 5.268106 2.371569 3.619470 2.356631 3.023593 27 C 6.426087 3.620120 2.345527 2.648917 3.661567 28 C 7.587668 4.072628 1.343918 4.032010 4.678478 29 C 7.827861 3.614576 2.348014 4.942614 5.155184 30 C 6.912356 2.344316 3.604249 4.792626 4.721430 31 C 5.598881 1.358205 4.058528 3.679693 3.692288 32 H 8.002582 6.945588 6.871605 4.782279 3.124723 33 H 6.827739 3.467155 4.998643 4.269112 2.134750 34 H 4.145755 4.777144 5.742488 0.975546 3.193701 35 H 2.841844 2.273527 6.216350 3.353538 4.124199 36 H 2.455347 7.231718 10.616987 6.063105 6.863538 37 H 4.426093 8.698967 11.377751 6.591605 7.270173 38 H 6.772662 10.780010 12.705989 7.999389 8.770049 39 H 7.115433 9.742435 9.805958 5.820243 7.443085 40 H 4.917231 7.367428 8.011203 3.651137 5.606906 41 H 6.571764 4.508057 2.586576 2.254011 3.769988 42 H 8.859708 4.504208 2.586969 5.985059 6.122845 43 H 7.344875 2.553704 4.504946 5.759096 5.450227 44 H 4.189997 2.293870 6.125124 3.357583 2.075242 45 H 3.523554 3.817229 6.768093 2.732913 2.039728 46 H 4.200599 4.644570 5.473279 2.609305 5.166149 47 H 3.440333 4.394063 6.573444 3.932696 5.958970 48 H 4.593706 3.479815 4.883601 3.355281 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414444 6.405344 0.000000 9 N 9.127667 11.195737 7.630030 0.000000 10 C 1.317289 1.358439 5.702924 9.877609 0.000000 11 C 2.201566 1.317425 5.651731 11.291461 2.085883 12 C 2.434166 3.601575 3.366749 10.030110 3.471992 13 C 3.305456 4.411161 2.973662 10.014697 4.294756 14 C 4.606739 5.896924 2.478148 10.049322 5.724896 15 C 5.736713 6.928925 3.180149 10.371369 6.778248 16 C 4.701742 6.426045 1.299698 8.886656 5.971588 17 C 6.024719 8.043390 2.302629 7.750568 7.337489 18 C 5.222979 7.351348 1.381473 6.858664 6.522172 19 C 8.198872 10.327685 6.489940 1.156987 9.035116 20 C 5.596457 7.832406 2.467080 5.385032 6.807990 21 C 6.496099 8.747432 3.729606 4.825977 7.662662 22 C 7.214328 9.458701 4.874465 3.504821 8.268972 23 C 7.142375 9.340868 5.087481 2.591568 8.101212 24 C 6.330223 8.485355 4.253424 3.507516 7.291701 25 C 5.505229 7.692143 2.874888 4.829069 6.604199 26 C 4.049397 4.385668 4.434311 11.357795 4.680789 27 C 4.428614 4.484353 5.199639 11.543102 4.807032 28 C 5.516939 5.070738 6.545652 12.860910 5.664436 29 C 6.207310 5.543457 7.212757 13.939288 6.343534 30 C 5.943755 5.459926 6.686795 13.796041 6.248107 31 C 4.931883 4.901217 5.360139 12.569322 5.465806 32 H 2.097562 2.150169 6.318004 9.564806 1.080791 33 H 3.230396 2.144058 6.154386 12.243385 3.145152 34 H 3.198019 4.967361 1.952886 8.165282 4.324434 35 H 5.089135 6.144590 3.317533 10.940727 6.149938 36 H 6.896267 8.937450 3.344529 7.700270 8.193657 37 H 6.861454 9.070798 4.065387 5.629680 8.054709 38 H 8.040452 10.265500 5.831517 3.484193 9.062677 39 H 6.593148 8.630279 4.893830 3.489312 7.432029 40 H 5.103759 7.182432 2.528715 5.642978 6.180162 41 H 4.215574 4.531999 4.952708 10.747939 4.598492 42 H 7.154831 6.270288 8.285656 14.942886 7.170442 43 H 6.736175 6.136510 7.440092 14.699244 7.017233 44 H 3.260699 3.963284 4.084133 10.962310 4.120352 45 H 2.510914 4.179300 2.755035 9.206323 3.738939 46 H 5.626185 6.940580 3.005879 9.654567 6.647233 47 H 6.630829 7.919952 3.470568 10.541486 7.735756 48 H 6.094845 6.952465 4.187735 11.337924 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382172 1.552018 0.000000 14 C 4.800851 2.546285 1.563564 0.000000 15 C 5.892668 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975919 2.527141 1.506715 2.481796 17 C 7.231234 4.806185 4.827125 3.916586 4.667191 18 C 6.671953 4.391127 4.280202 3.673764 4.351439 19 C 10.336934 8.958749 8.936024 8.923497 9.275010 20 C 7.371773 5.364808 5.292378 4.938436 5.488189 21 C 8.350967 6.398468 6.529381 6.144779 6.774783 22 C 9.221301 7.474603 7.595043 7.342054 7.890832 23 C 9.219842 7.666273 7.631699 7.541353 7.940101 24 C 8.340963 6.828352 6.606671 6.600962 6.881497 25 C 7.374128 5.635004 5.353991 5.240916 5.571454 26 C 3.312539 2.514834 1.525451 2.537102 2.999977 27 C 3.715956 3.580502 2.535355 3.621630 3.665336 28 C 4.381840 4.716010 3.805715 4.764998 4.657185 29 C 4.702327 5.073128 4.347236 5.118540 5.097990 30 C 4.384543 4.384828 3.844026 4.417014 4.640886 31 C 3.694730 3.103790 2.557414 3.121951 3.619511 32 H 3.128973 4.458041 5.221410 6.626504 7.627090 33 H 1.080455 2.865655 3.583184 4.880843 5.917550 34 H 4.342259 2.648815 1.931197 2.502540 3.100597 35 H 4.928394 2.743331 2.164447 1.092082 2.154363 36 H 8.155220 5.767153 5.886470 4.952468 5.664046 37 H 8.594286 6.547970 6.815904 6.306828 7.048565 38 H 10.055339 8.333201 8.554538 8.271957 8.869199 39 H 8.588022 7.285977 6.949550 7.077624 7.224018 40 H 6.829233 5.151139 4.640640 4.617628 4.799029 41 H 3.990315 3.823664 2.730554 3.865593 3.818442 42 H 5.532901 6.119876 5.430001 6.168892 6.061748 43 H 5.036881 5.061329 4.689296 5.087904 5.351957 44 H 2.734078 1.090068 2.183941 2.822206 4.232527 45 H 3.301204 1.089484 2.177269 2.732131 4.177779 46 H 6.056046 4.216841 2.778462 2.167588 1.091073 47 H 6.849182 4.713825 3.512335 2.172839 1.092061 48 H 5.884254 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540552 4.933110 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869796 6.254684 5.767534 10.307003 6.776831 27 C 4.879857 7.248541 6.572463 10.556406 7.393290 28 C 6.129545 8.535115 7.920949 11.893997 8.770887 29 C 6.575778 8.987952 8.559432 12.933112 9.559753 30 C 5.868210 8.213341 7.964283 12.739844 9.098864 31 C 4.528699 6.855393 6.612105 11.493217 7.768672 32 H 6.751833 7.928909 7.026147 8.816146 7.098835 33 H 5.744775 7.656022 7.228766 11.259759 8.076939 34 H 2.467275 4.218273 3.204010 7.109720 3.804246 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779624 4.020345 2.684837 4.592614 2.146828 41 H 4.903426 7.154519 6.304346 9.804185 6.939065 42 H 7.639336 10.053447 9.635281 13.952139 10.629984 43 H 6.507177 8.765582 8.657460 13.625013 9.866911 44 H 3.397371 5.168226 5.019729 9.875367 6.133302 45 H 2.561050 3.946387 3.543881 8.121167 4.481846 46 H 2.769888 4.798002 4.201680 8.595248 5.103349 47 H 2.685932 4.466486 4.389506 9.436530 5.581853 48 H 3.436698 5.699861 5.407986 10.257085 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082105 9.041517 7.941083 6.731906 27 C 8.716784 9.626873 9.388707 8.175436 7.089934 28 C 10.096952 11.008858 10.748989 9.515155 8.452065 29 C 10.847961 11.858896 11.725695 10.547462 9.403864 30 C 10.320656 11.430098 11.458570 10.375093 9.144398 31 C 8.965940 10.097704 10.184763 9.151939 7.891085 32 H 7.860153 8.297205 8.026053 7.273440 6.779108 33 H 9.084988 10.039387 10.093028 9.195323 8.148792 34 H 5.125505 6.013251 5.855769 4.742164 3.559102 35 H 6.797691 8.066539 8.396161 7.543699 6.170765 36 H 2.929152 4.245965 5.260103 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281456 9.077280 8.707460 7.441534 6.456932 42 H 11.924995 12.925361 12.764095 11.565602 10.443202 43 H 11.041031 12.202612 12.315045 11.278541 10.015384 44 H 7.088292 8.241846 8.554308 7.783713 6.553557 45 H 5.413183 6.510402 6.809727 6.096557 4.911503 46 H 6.457068 7.444765 7.323641 6.168425 4.938049 47 H 6.777590 7.933564 8.086891 7.122847 5.810643 48 H 7.837583 8.941631 8.944118 7.835845 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654470 5.647890 6.481386 7.248860 7.254934 33 H 3.143362 3.631281 4.037509 4.053806 3.612002 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759320 4.034479 4.986283 5.041552 4.089579 36 H 7.308624 8.323801 9.604948 10.027233 9.208441 37 H 8.336671 9.153054 10.518465 11.155151 10.503827 38 H 10.057365 10.647601 12.031179 12.851065 12.375865 39 H 8.167598 8.218656 9.506714 10.631995 10.600622 40 H 5.917598 6.159570 7.500026 8.501793 8.334680 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728911 3.973034 4.903439 4.957177 4.024987 45 H 3.460289 4.489795 5.708506 6.125771 5.418170 46 H 3.319376 3.650648 4.732868 5.439522 5.223035 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673591 3.195733 3.931866 4.243829 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506576 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953916 4.925433 0.000000 35 H 2.823177 7.125536 4.807298 3.501508 0.000000 36 H 7.853482 8.734451 8.586570 5.257771 5.208228 37 H 9.127852 8.318782 9.264409 5.652917 6.806472 38 H 11.028367 9.047237 10.877920 7.035126 8.933803 39 H 9.452462 7.325447 9.465625 5.024986 8.083099 40 H 7.139350 6.424879 7.563133 2.775611 5.630852 41 H 3.363095 5.297691 4.176901 3.177366 4.518859 42 H 3.383894 8.033387 4.818185 6.932242 6.048316 43 H 2.131928 8.044197 4.130801 6.555809 4.557420 44 H 2.788382 5.156168 2.700317 3.637925 2.575053 45 H 4.093898 4.587232 3.794579 2.552577 3.023270 46 H 4.244823 7.389576 6.232619 2.674052 3.059627 47 H 4.434445 8.579528 6.846445 3.908769 2.518377 48 H 3.076386 7.890696 5.746292 3.772769 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829105 10.120241 7.382059 5.480870 42 H 11.088647 12.237533 13.922627 11.609467 9.521020 43 H 9.711301 11.140018 13.116339 11.557255 9.248387 44 H 6.063982 7.097109 9.046819 8.298543 6.114137 45 H 4.854871 5.511932 7.326712 6.668265 4.602324 46 H 5.806274 6.889197 8.469982 6.394358 4.056854 47 H 5.354089 6.961447 8.863525 7.541178 5.151333 48 H 6.693228 8.111947 9.929901 8.103377 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462841 5.955859 4.499720 0.000000 45 H 4.572653 7.183339 6.062002 1.771437 0.000000 46 H 3.491639 6.394383 6.056854 4.763873 4.403369 47 H 4.895422 6.878316 5.991853 4.922459 4.823801 48 H 3.557340 5.139907 4.555424 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932225742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000015 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2218 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2447 95. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000160 -0.000000535 -0.000000508 2 9 0.000000119 0.000000109 -0.000000014 3 9 0.000000616 0.000000839 0.000000344 4 8 0.000000141 0.000000118 0.000000113 5 7 -0.000000313 0.000000353 0.000000547 6 7 -0.000000244 0.000000050 0.000000439 7 7 -0.000000301 0.000000405 0.000000768 8 7 -0.000000053 -0.000000059 -0.000000236 9 7 -0.000000398 -0.000000443 -0.000000069 10 6 -0.000000352 0.000000198 0.000000806 11 6 -0.000000118 -0.000000060 0.000000394 12 6 -0.000000149 0.000000025 0.000000253 13 6 0.000000043 0.000000203 0.000000037 14 6 0.000000177 0.000000058 -0.000000227 15 6 0.000000374 0.000000080 -0.000000369 16 6 0.000000171 -0.000000283 -0.000000266 17 6 -0.000000230 -0.000000616 -0.000000467 18 6 -0.000000132 -0.000000372 -0.000000337 19 6 -0.000000411 -0.000000414 -0.000000181 20 6 -0.000000211 -0.000000419 -0.000000267 21 6 -0.000000369 -0.000000598 -0.000000308 22 6 -0.000000375 -0.000000602 -0.000000278 23 6 -0.000000294 -0.000000434 -0.000000154 24 6 -0.000000159 -0.000000250 -0.000000093 25 6 -0.000000114 -0.000000240 -0.000000186 26 6 0.000000260 0.000000285 0.000000110 27 6 0.000000354 0.000000474 0.000000210 28 6 0.000000445 0.000000666 0.000000269 29 6 0.000000507 0.000000645 0.000000227 30 6 0.000000357 0.000000445 0.000000152 31 6 0.000000230 0.000000280 0.000000072 32 1 -0.000000378 0.000000272 0.000000860 33 1 -0.000000106 0.000000270 0.000000519 34 1 0.000000080 0.000000119 -0.000000020 35 1 0.000000122 -0.000000069 -0.000000270 36 1 -0.000000292 -0.000000723 -0.000000563 37 1 -0.000000453 -0.000000718 -0.000000377 38 1 -0.000000544 -0.000000734 -0.000000295 39 1 -0.000000066 -0.000000104 -0.000000065 40 1 0.000000028 -0.000000096 -0.000000159 41 1 0.000000360 0.000000517 0.000000215 42 1 0.000000578 0.000000777 0.000000292 43 1 0.000000352 0.000000429 0.000000117 44 1 -0.000000163 -0.000000032 0.000000112 45 1 -0.000000248 -0.000000147 0.000000092 46 1 0.000000423 0.000000150 -0.000000339 47 1 0.000000412 -0.000000028 -0.000000555 48 1 0.000000484 0.000000210 -0.000000347 ------------------------------------------------------------------- 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 0.000000447 RMS 0.000000066 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= -3.14D-11 DEPred=-6.32D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.27991078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55055 0.44945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.057024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928249 6.666795 2 9 0 -2.010740 10.807683 2.820758 3 9 0 2.349016 9.406350 -0.071949 4 8 0 1.087311 8.425772 4.448299 5 7 0 1.127533 11.186776 5.096721 6 7 0 2.119168 10.907674 5.972499 7 7 0 2.735338 12.581996 4.589405 8 7 0 -0.487349 7.382555 6.488942 9 7 0 3.761470 4.252727 11.999756 10 6 0 3.055885 11.767503 5.628254 11 6 0 1.517481 12.184091 4.282640 12 6 0 -0.104802 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346835 8.332258 4.367487 15 6 0 -1.354428 7.107845 3.441629 16 6 0 -1.471174 7.876925 5.798362 17 6 0 -2.190567 7.235633 8.031525 18 6 0 -0.870982 7.018646 7.765212 19 6 0 2.981974 4.723802 11.286249 20 6 0 0.123611 6.437372 8.684355 21 6 0 -0.112485 6.380323 10.061753 22 6 0 0.818378 5.817799 10.916925 23 6 0 2.013415 5.306417 10.402801 24 6 0 2.264322 5.366707 9.029862 25 6 0 1.324685 5.928409 8.182154 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168859 9.310345 1.952776 28 6 0 1.266859 9.753451 0.645389 29 6 0 0.295528 10.538311 0.050609 30 6 0 -0.817123 10.888805 0.804694 31 6 0 -0.912044 10.444210 2.109790 32 1 0 4.002406 11.814552 6.147863 33 1 0 0.888634 12.583475 3.500063 34 1 0 0.945320 8.005933 5.317358 35 1 0 -2.208103 8.961269 4.132528 36 1 0 -2.740511 7.011533 8.932603 37 1 0 -1.024867 6.794566 10.475512 38 1 0 0.629604 5.779407 11.983388 39 1 0 3.192188 4.971474 8.633063 40 1 0 1.514438 5.970862 7.116923 41 1 0 1.950853 8.701011 2.384541 42 1 0 0.412446 10.864224 -0.975669 43 1 0 -1.611958 11.500803 0.395483 44 1 0 -0.927136 11.085602 4.823356 45 1 0 -0.254336 10.104959 6.136241 46 1 0 -0.464716 6.500677 3.615413 47 1 0 -2.238553 6.494283 3.627271 48 1 0 -1.365825 7.414830 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794379 0.000000 5 N 5.468538 3.895186 5.601525 2.836409 0.000000 6 N 5.941245 5.196115 6.232347 3.089945 1.352118 7 N 7.652996 5.366708 5.653511 4.473266 2.188389 8 N 2.551934 5.244788 7.428728 2.780662 4.360988 9 N 9.344259 12.670432 13.201549 9.032715 10.132647 10 C 7.223350 5.871454 6.210235 4.053979 2.082862 11 C 6.630906 4.059550 5.231609 3.786483 1.345149 12 C 4.113036 3.000331 5.821064 2.421939 1.446947 13 C 4.043268 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701008 3.808547 5.598558 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266226 17 C 1.719250 6.320124 9.538664 5.000042 5.935856 18 C 2.540901 6.332730 8.802875 4.100832 5.337435 19 C 8.190257 11.558778 12.301851 8.003243 9.138886 20 C 3.985958 7.618192 9.510000 4.777722 6.036209 21 C 4.702077 8.696947 10.858533 6.093787 7.020767 22 C 6.074454 9.922236 11.660870 6.979754 7.924409 23 C 6.760554 10.195349 11.253554 6.785584 7.969812 24 C 6.291628 9.296954 9.958356 5.633290 7.115834 25 C 4.977302 7.979784 9.015295 4.498316 6.099934 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648915 3.661569 28 C 7.587672 4.072628 1.343918 4.032009 4.678482 29 C 7.827868 3.614576 2.348014 4.942612 5.155190 30 C 6.912367 2.344316 3.604249 4.792625 4.721437 31 C 5.598894 1.358205 4.058528 3.679693 3.692294 32 H 8.002595 6.945599 6.871622 4.782273 3.124724 33 H 6.827775 3.467170 4.998610 4.269089 2.134750 34 H 4.145760 4.777144 5.742487 0.975546 3.193688 35 H 2.841846 2.273530 6.216354 3.353539 4.124199 36 H 2.455346 7.231733 10.616986 6.063108 6.863557 37 H 4.426093 8.698983 11.377760 6.591618 7.270194 38 H 6.772662 10.780017 12.705992 7.999395 8.770049 39 H 7.115435 9.742417 9.805931 5.820217 7.443016 40 H 4.917233 7.367412 8.011178 3.651106 5.606842 41 H 6.571764 4.508057 2.586576 2.254009 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344888 2.553703 4.504946 5.759096 5.450235 44 H 4.190036 2.293869 6.125117 3.357583 2.075242 45 H 3.523578 3.817225 6.768096 2.732918 2.039728 46 H 4.200585 4.644563 5.473268 2.609305 5.166144 47 H 3.440306 4.394062 6.573443 3.932697 5.958969 48 H 4.593691 3.479808 4.883603 3.355288 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405321 0.000000 9 N 9.127612 11.195667 7.630030 0.000000 10 C 1.317289 1.358439 5.702899 9.877537 0.000000 11 C 2.201565 1.317425 5.651713 11.291408 2.085883 12 C 2.434166 3.601575 3.366743 10.030091 3.471992 13 C 3.305457 4.411156 2.973658 10.014687 4.294755 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928918 3.180159 10.371386 6.778245 16 C 4.701735 6.426041 1.299697 8.886656 5.971582 17 C 6.024723 8.043402 2.302628 7.750569 7.337493 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198820 10.327622 6.489940 1.156987 9.035048 20 C 5.596428 7.832377 2.467080 5.385032 6.807957 21 C 6.496090 8.747424 3.729607 4.825977 7.662649 22 C 7.214307 9.458679 4.874466 3.504821 8.268945 23 C 7.142328 9.340814 5.087481 2.591568 8.101153 24 C 6.330155 8.485276 4.253424 3.507516 7.291619 25 C 5.505167 7.692075 2.874887 4.829069 6.604126 26 C 4.049405 4.385667 4.434307 11.357785 4.680796 27 C 4.428625 4.484346 5.199635 11.543090 4.807039 28 C 5.516953 5.070735 6.545648 12.860898 5.664448 29 C 6.207324 5.543463 7.212754 13.939276 6.343549 30 C 5.943767 5.459937 6.686794 13.796030 6.248122 31 C 4.931893 4.901226 5.360137 12.569313 5.465817 32 H 2.097562 2.150169 6.317977 9.564721 1.080792 33 H 3.230397 2.144057 6.154372 12.243338 3.145152 34 H 3.198004 4.967336 1.952882 8.165274 4.324413 35 H 5.089131 6.144592 3.317532 10.940724 6.149936 36 H 6.896275 8.937469 3.344529 7.700272 8.193667 37 H 6.861467 9.070818 4.065390 5.629679 8.054722 38 H 8.040443 10.265492 5.831518 3.484193 9.062663 39 H 6.593060 8.630175 4.893829 3.489312 7.431922 40 H 5.103678 7.182342 2.528713 5.642978 6.180069 41 H 4.215583 4.531985 4.952703 10.747926 4.598494 42 H 7.154846 6.270296 8.285654 14.942874 7.170459 43 H 6.736186 6.136525 7.440091 14.699234 7.017249 44 H 3.260698 3.963287 4.084134 10.962296 4.120352 45 H 2.510913 4.179302 2.755028 9.206309 3.738939 46 H 5.626183 6.940565 3.005892 9.654591 6.647226 47 H 6.630826 7.919946 3.470577 10.541506 7.735752 48 H 6.094850 6.952463 4.187744 11.337943 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231251 4.806203 4.827132 3.916586 4.667183 18 C 6.671948 4.391131 4.280202 3.673765 4.351442 19 C 10.336885 8.958731 8.936015 8.923498 9.275026 20 C 7.371754 5.364803 5.292375 4.938437 5.488197 21 C 8.350968 6.398477 6.529386 6.144781 6.774788 22 C 9.221288 7.474604 7.595044 7.342056 7.890840 23 C 9.219801 7.666259 7.631692 7.541354 7.940115 24 C 8.340900 6.828325 6.606655 6.600962 6.881516 25 C 7.374073 5.634978 5.353976 5.240916 5.571472 26 C 3.312532 2.514834 1.525451 2.537102 2.999974 27 C 3.715941 3.580502 2.535355 3.621630 3.665333 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702324 5.073128 4.347236 5.118541 5.097987 30 C 4.384547 4.384827 3.844026 4.417015 4.640881 31 C 3.694734 3.103790 2.557415 3.121951 3.619507 32 H 3.128973 4.458041 5.221410 6.626500 7.627088 33 H 1.080455 2.865655 3.583173 4.880840 5.917539 34 H 4.342236 2.648811 1.931196 2.502542 3.100607 35 H 4.928397 2.743329 2.164446 1.092082 2.154364 36 H 8.155245 5.767175 5.886478 4.952467 5.664035 37 H 8.594310 6.547994 6.815917 6.306832 7.048564 38 H 10.055338 8.333210 8.554543 8.271960 8.869204 39 H 8.587937 7.285938 6.949528 7.077623 7.224042 40 H 6.829157 5.151100 4.640616 4.617627 4.799053 41 H 3.990293 3.823664 2.730554 3.865592 3.818442 42 H 5.532898 6.119876 5.430001 6.168892 6.061745 43 H 5.036890 5.061329 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183940 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732127 4.177778 46 H 6.056029 4.216841 2.778459 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767534 10.306994 6.776828 27 C 4.879856 7.248542 6.572461 10.556395 7.393285 28 C 6.129544 8.535116 7.920947 11.893986 8.770882 29 C 6.575779 8.987957 8.559432 12.933101 9.559750 30 C 5.868213 8.213348 7.964285 12.739835 9.098862 31 C 4.528702 6.855401 6.612108 11.493209 7.768670 32 H 6.751824 7.928908 7.026126 8.816066 7.098796 33 H 5.744779 7.656046 7.228767 11.259717 8.076926 34 H 2.467275 4.218275 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596984 2.931635 37 H 4.821454 2.743441 2.723898 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401848 39 H 6.182565 5.870461 4.631784 2.673000 3.401125 40 H 3.779624 4.020348 2.684838 4.592613 2.146828 41 H 4.903423 7.154517 6.304342 9.804173 6.939058 42 H 7.639337 10.053451 9.635282 13.952128 10.629981 43 H 6.507181 8.765591 8.657464 13.625004 9.866911 44 H 3.397385 5.168256 5.019742 9.875355 6.133305 45 H 2.561053 3.946406 3.543886 8.121154 4.481844 46 H 2.769888 4.797995 4.201687 8.595271 5.103362 47 H 2.685928 4.466470 4.389506 9.436548 5.581860 48 H 3.436698 5.699854 5.407990 10.257102 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040465 9.082106 9.041509 7.941067 6.731892 27 C 8.716787 9.626873 9.388697 8.175418 7.089917 28 C 10.096955 11.008858 10.748980 9.515138 8.452049 29 C 10.847965 11.858896 11.725687 10.547446 9.403850 30 C 10.320662 11.430099 11.458563 10.375079 9.144386 31 C 8.965946 10.097706 10.184757 9.151926 7.891073 32 H 7.860134 8.297170 8.025983 7.273346 6.779027 33 H 9.084994 10.039380 10.092993 9.195267 8.148744 34 H 5.125509 6.013251 5.855762 4.742148 3.559085 35 H 6.797691 8.066538 8.396159 7.543696 6.170762 36 H 2.929151 4.245965 5.260106 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077279 8.707450 7.441515 6.456914 42 H 11.924999 12.925361 12.764086 11.565586 10.443188 43 H 11.041037 12.202614 12.315038 11.278527 10.015373 44 H 7.088308 8.241854 8.554299 7.783692 6.553539 45 H 5.413195 6.510406 6.809716 6.096533 4.911481 46 H 6.457077 7.444778 7.323662 6.168452 4.938074 47 H 6.777589 7.933569 8.086907 7.122872 5.810666 48 H 7.837589 8.941640 8.944133 7.835865 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481403 7.248879 7.254952 33 H 3.143346 3.631253 4.037481 4.053789 3.611998 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308630 8.323803 9.604949 10.027239 9.208451 37 H 8.336684 9.153065 10.518475 11.155163 10.503840 38 H 10.057370 10.647605 12.031183 12.851070 12.375870 39 H 8.167575 8.218631 9.506689 10.631972 10.600601 40 H 5.917575 6.159544 7.500002 8.501772 8.334661 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319368 3.650639 4.732857 5.439512 5.223026 47 H 4.010416 4.727007 5.639301 5.963911 5.412876 48 H 2.673591 3.195735 3.931867 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953897 4.925410 0.000000 35 H 2.823181 7.125533 4.807304 3.501509 0.000000 36 H 7.853492 8.734455 8.586602 5.257773 5.208229 37 H 9.127866 8.318790 9.264440 5.652928 6.806474 38 H 11.028373 9.047216 10.877925 7.035130 8.933803 39 H 9.452442 7.325324 9.465548 5.024963 8.083095 40 H 7.139331 6.424778 7.563066 2.775580 5.630849 41 H 3.363095 5.297698 4.176868 3.177365 4.518861 42 H 3.383894 8.033408 4.818169 6.932241 6.048321 43 H 2.131927 8.044216 4.130806 6.555809 4.557425 44 H 2.788378 5.156169 2.700324 3.637924 2.575055 45 H 4.093896 4.587232 3.794583 2.552578 3.023260 46 H 4.244815 7.389570 6.232599 2.674063 3.059627 47 H 4.434444 8.579523 6.846440 3.908776 2.518379 48 H 3.076381 7.890702 5.746281 3.772781 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317559 0.000000 38 H 4.709894 2.457949 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741759 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829114 10.120244 7.382031 5.480841 42 H 11.088653 12.237545 13.922632 11.609444 9.520999 43 H 9.711312 11.140032 13.116345 11.557234 9.248370 44 H 6.064016 7.097141 9.046835 8.298510 6.114107 45 H 4.854894 5.511959 7.326724 6.668232 4.602289 46 H 5.806266 6.889201 8.469992 6.394390 4.056886 47 H 5.354070 6.961437 8.863525 7.541210 5.151367 48 H 6.693218 8.111947 9.929908 8.103401 5.716836 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491631 6.394372 6.056845 4.763874 4.403372 47 H 4.895421 6.878316 5.991854 4.922463 4.823799 48 H 3.557346 5.139905 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938387695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000011 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000000391 -0.000000484 2 9 0.000000146 0.000000062 0.000000022 3 9 0.000000540 0.000000884 0.000000414 4 8 0.000000028 0.000000235 0.000000092 5 7 0.000000082 -0.000000358 0.000000041 6 7 -0.000000400 0.000000330 0.000000927 7 7 -0.000000350 0.000000128 0.000000638 8 7 0.000000137 -0.000000349 -0.000000119 9 7 -0.000000433 -0.000000459 -0.000000100 10 6 -0.000000400 0.000000144 0.000000500 11 6 -0.000000046 0.000001033 0.000000917 12 6 -0.000000284 -0.000000157 0.000000153 13 6 0.000000288 0.000000061 -0.000000055 14 6 0.000000060 -0.000000208 -0.000000227 15 6 0.000000526 0.000000097 -0.000000404 16 6 -0.000000222 -0.000000055 -0.000000443 17 6 -0.000000141 -0.000000544 -0.000000429 18 6 -0.000000202 -0.000000382 -0.000000281 19 6 -0.000000148 -0.000000592 0.000000088 20 6 -0.000000171 -0.000000412 -0.000000234 21 6 -0.000000373 -0.000000453 -0.000000455 22 6 -0.000000490 -0.000000547 -0.000000159 23 6 -0.000000439 -0.000000352 -0.000000287 24 6 -0.000000087 -0.000000296 -0.000000302 25 6 -0.000000270 -0.000000249 -0.000000148 26 6 0.000000156 0.000000340 0.000000121 27 6 0.000000358 0.000000555 0.000000151 28 6 0.000000614 0.000000607 0.000000171 29 6 0.000000441 0.000000658 0.000000300 30 6 0.000000350 0.000000454 0.000000063 31 6 0.000000198 0.000000243 0.000000135 32 1 -0.000000436 0.000000233 0.000000822 33 1 -0.000000198 0.000000232 0.000000576 34 1 0.000000029 0.000000045 0.000000077 35 1 0.000000149 -0.000000095 -0.000000289 36 1 -0.000000265 -0.000000703 -0.000000546 37 1 -0.000000449 -0.000000667 -0.000000393 38 1 -0.000000510 -0.000000727 -0.000000262 39 1 -0.000000079 -0.000000176 -0.000000051 40 1 0.000000004 -0.000000114 -0.000000184 41 1 0.000000372 0.000000511 0.000000207 42 1 0.000000579 0.000000771 0.000000269 43 1 0.000000362 0.000000404 0.000000093 44 1 -0.000000161 -0.000000003 0.000000140 45 1 -0.000000173 -0.000000101 0.000000154 46 1 0.000000370 0.000000144 -0.000000350 47 1 0.000000382 -0.000000020 -0.000000554 48 1 0.000000478 0.000000242 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001033 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000113 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= 1.77D-11 DEPred=-2.06D-11 R=-8.62D-01 Trust test=-8.62D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.30768181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.05840 0.94160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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-0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 -0.00000 0.00000 0.00000 -3.12505 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.683162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928218 6.666781 2 9 0 -2.010746 10.807680 2.820760 3 9 0 2.349017 9.406370 -0.071948 4 8 0 1.087309 8.425773 4.448296 5 7 0 1.127528 11.186768 5.096732 6 7 0 2.119147 10.907669 5.972529 7 7 0 2.735348 12.581977 4.589433 8 7 0 -0.487346 7.382552 6.488936 9 7 0 3.761479 4.252754 11.999760 10 6 0 3.055874 11.767491 5.628293 11 6 0 1.517495 12.184076 4.282650 12 6 0 -0.104811 10.428549 5.106725 13 6 0 -0.056369 9.192571 4.169298 14 6 0 -1.346836 8.332252 4.367480 15 6 0 -1.354425 7.107844 3.441617 16 6 0 -1.471174 7.876914 5.798354 17 6 0 -2.190569 7.235607 8.031512 18 6 0 -0.870980 7.018637 7.765203 19 6 0 2.981981 4.723822 11.286251 20 6 0 0.123615 6.437372 8.684349 21 6 0 -0.112457 6.380383 10.061754 22 6 0 0.818408 5.817866 10.916929 23 6 0 2.013420 5.306430 10.402800 24 6 0 2.264302 5.366661 9.029854 25 6 0 1.324664 5.928356 8.182144 26 6 0 0.058719 9.653791 2.719804 27 6 0 1.168858 9.310354 1.952775 28 6 0 1.266858 9.753465 0.645389 29 6 0 0.295525 10.538325 0.050612 30 6 0 -0.817127 10.888813 0.804697 31 6 0 -0.912049 10.444213 2.109791 32 1 0 4.002386 11.814539 6.147918 33 1 0 0.888663 12.583455 3.500059 34 1 0 0.945319 8.005936 5.317357 35 1 0 -2.208105 8.961262 4.132523 36 1 0 -2.740512 7.011494 8.932588 37 1 0 -1.024818 6.794671 10.475513 38 1 0 0.629656 5.779521 11.983397 39 1 0 3.192149 4.971387 8.633052 40 1 0 1.514396 5.970765 7.116907 41 1 0 1.950852 8.701020 2.384537 42 1 0 0.412443 10.864243 -0.975665 43 1 0 -1.611964 11.500810 0.395487 44 1 0 -0.927139 11.085604 4.823348 45 1 0 -0.254353 10.104956 6.136239 46 1 0 -0.464712 6.500677 3.615400 47 1 0 -2.238549 6.494280 3.627253 48 1 0 -1.365820 7.414835 2.394492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468544 3.895193 5.601528 2.836402 0.000000 6 N 5.941238 5.196120 6.232371 3.089948 1.352118 7 N 7.653002 5.366725 5.653513 4.473252 2.188389 8 N 2.551933 5.244784 7.428728 2.780658 4.360976 9 N 9.344256 12.670426 13.201551 9.032712 10.132623 10 C 7.223346 5.871466 6.210257 4.053975 2.082861 11 C 6.630920 4.059565 5.231597 3.786467 1.345149 12 C 4.113046 3.000328 5.821063 2.421939 1.446947 13 C 4.043271 2.871711 4.880549 1.404926 2.497713 14 C 2.845591 2.993470 5.875507 2.437281 3.847408 15 C 3.701003 3.808544 5.598557 2.951678 5.053427 16 C 1.736377 4.212671 7.168929 2.944442 4.266223 17 C 1.719250 6.320125 9.538665 5.000041 5.935855 18 C 2.540900 6.332727 8.802874 4.100829 5.337424 19 C 8.190254 11.558771 12.301853 8.003240 9.138862 20 C 3.985956 7.618187 9.510001 4.777718 6.036191 21 C 4.702077 8.696922 10.858516 6.093764 7.020707 22 C 6.074454 9.922213 11.660855 6.979734 7.924352 23 C 6.760551 10.195342 11.253555 6.785580 7.969789 24 C 6.291623 9.296966 9.958375 5.633307 7.115852 25 C 4.977297 7.979799 9.015315 4.498338 6.099960 26 C 5.268116 2.371569 3.619470 2.356631 3.023601 27 C 6.426092 3.620120 2.345527 2.648917 3.661572 28 C 7.587673 4.072628 1.343918 4.032011 4.678486 29 C 7.827870 3.614576 2.348014 4.942614 5.155196 30 C 6.912370 2.344317 3.604249 4.792626 4.721444 31 C 5.598897 1.358205 4.058528 3.679693 3.692301 32 H 8.002586 6.945611 6.871655 4.782272 3.124723 33 H 6.827797 3.467188 4.998573 4.269067 2.134750 34 H 4.145759 4.777142 5.742490 0.975546 3.193676 35 H 2.841848 2.273529 6.216354 3.353538 4.124201 36 H 2.455348 7.231737 10.616987 6.063107 6.863559 37 H 4.426095 8.698939 11.377727 6.591579 7.270102 38 H 6.772664 10.779983 12.705967 7.999365 8.769969 39 H 7.115429 9.742442 9.805966 5.820251 7.443063 40 H 4.917225 7.367445 8.011218 3.651157 5.606912 41 H 6.571765 4.508056 2.586576 2.254012 3.769988 42 H 8.859717 4.504208 2.586970 5.985059 6.122857 43 H 7.344892 2.553704 4.504946 5.759096 5.450243 44 H 4.190058 2.293862 6.125108 3.357583 2.075243 45 H 3.523583 3.817216 6.768098 2.732922 2.039727 46 H 4.200579 4.644562 5.473268 2.609307 5.166142 47 H 3.440300 4.394058 6.573440 3.932698 5.958967 48 H 4.593687 3.479804 4.883600 3.355287 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414400 6.405302 0.000000 9 N 9.127577 11.195618 7.630029 0.000000 10 C 1.317289 1.358439 5.702876 9.877486 0.000000 11 C 2.201566 1.317425 5.651700 11.291374 2.085883 12 C 2.434165 3.601575 3.366740 10.030083 3.471991 13 C 3.305461 4.411153 2.973656 10.014684 4.294756 14 C 4.606733 5.896919 2.478150 10.049323 5.724890 15 C 5.736714 6.928914 3.180164 10.371395 6.778244 16 C 4.701725 6.426036 1.299698 8.886655 5.971572 17 C 6.024707 8.043397 2.302629 7.750566 7.337478 18 C 5.222941 7.351318 1.381473 6.858663 6.522130 19 C 8.198785 10.327575 6.489939 1.156987 9.034999 20 C 5.596398 7.832348 2.467079 5.385031 6.807921 21 C 6.496008 8.747345 3.729599 4.825977 7.662559 22 C 7.214229 9.458598 4.874460 3.504820 8.268854 23 C 7.142293 9.340771 5.087480 2.591568 8.101107 24 C 6.330172 8.485282 4.253428 3.507516 7.291627 25 C 5.505193 7.692091 2.874895 4.829069 6.604145 26 C 4.049419 4.385673 4.434306 11.357782 4.680809 27 C 4.428644 4.484348 5.199634 11.543090 4.807056 28 C 5.516975 5.070742 6.545648 12.860898 5.664469 29 C 6.207344 5.543478 7.212753 13.939275 6.343572 30 C 5.943783 5.459956 6.686792 13.796027 6.248143 31 C 4.931905 4.901241 5.360135 12.569309 5.465833 32 H 2.097562 2.150169 6.317950 9.564658 1.080791 33 H 3.230396 2.144058 6.154362 12.243307 3.145152 34 H 3.197996 4.967316 1.952878 8.165271 4.324398 35 H 5.089129 6.144597 3.317532 10.940723 6.149937 36 H 6.896261 8.937467 3.344529 7.700265 8.193653 37 H 6.861350 9.070705 4.065375 5.629681 8.054596 38 H 8.040337 10.265382 5.831510 3.484193 9.062542 39 H 6.593115 8.630215 4.893837 3.489312 7.431970 40 H 5.103758 7.182407 2.528727 5.642978 6.180142 41 H 4.215603 4.531978 4.952702 10.747928 4.598507 42 H 7.154867 6.270312 8.285653 14.942874 7.170484 43 H 6.736201 6.136548 7.440089 14.699230 7.017271 44 H 3.260696 3.963289 4.084139 10.962293 4.120352 45 H 2.510906 4.179301 2.755025 9.206306 3.738935 46 H 5.626186 6.940558 3.005899 9.654603 6.647224 47 H 6.630825 7.919943 3.470586 10.541520 7.735750 48 H 6.094853 6.952460 4.187748 11.337951 6.996746 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382159 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892655 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975927 2.527143 1.506716 2.481795 17 C 7.231255 4.806209 4.827134 3.916586 4.667184 18 C 6.671937 4.391130 4.280201 3.673765 4.351446 19 C 10.336853 8.958724 8.936011 8.923498 9.275034 20 C 7.371734 5.364799 5.292372 4.938437 5.488204 21 C 8.350905 6.398438 6.529363 6.144773 6.774799 22 C 9.221226 7.474570 7.595024 7.342050 7.890851 23 C 9.219772 7.666252 7.631688 7.541354 7.940123 24 C 8.340912 6.828349 6.606671 6.600969 6.881519 25 C 7.374093 5.635009 5.353996 5.240924 5.571472 26 C 3.312530 2.514833 1.525451 2.537102 2.999972 27 C 3.715931 3.580502 2.535355 3.621629 3.665331 28 C 4.381821 4.716008 3.805715 4.764998 4.657180 29 C 4.702324 5.073126 4.347236 5.118541 5.097985 30 C 4.384556 4.384824 3.844025 4.417014 4.640879 31 C 3.694743 3.103787 2.557414 3.121951 3.619504 32 H 3.128973 4.458040 5.221413 6.626497 7.627088 33 H 1.080455 2.865656 3.583164 4.880840 5.917531 34 H 4.342218 2.648810 1.931196 2.502543 3.100611 35 H 4.928404 2.743328 2.164446 1.092082 2.154363 36 H 8.155252 5.767184 5.886481 4.952469 5.664035 37 H 8.594218 6.547928 6.815876 6.306815 7.048575 38 H 10.055252 8.333158 8.554513 8.271950 8.869219 39 H 8.587977 7.285983 6.949559 7.077635 7.224042 40 H 6.829220 5.151165 4.640661 4.617642 4.799045 41 H 3.990277 3.823665 2.730554 3.865592 3.818440 42 H 5.532899 6.119873 5.430001 6.168892 6.061743 43 H 5.036904 5.061326 4.689296 5.087905 5.351951 44 H 2.734087 1.090068 2.183941 2.822216 4.232532 45 H 3.301208 1.089483 2.177270 2.732125 4.177778 46 H 6.056021 4.216842 2.778460 2.167588 1.091073 47 H 6.849174 4.713825 3.512335 2.172839 1.092061 48 H 5.884242 4.246036 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197908 4.267123 1.434582 2.793469 24 C 5.540555 4.933104 3.762760 2.453494 2.418334 25 C 4.158851 3.753459 2.486645 3.719285 1.397793 26 C 3.869797 6.254690 5.767532 10.306991 6.776825 27 C 4.879856 7.248543 6.572460 10.556395 7.393284 28 C 6.129544 8.535117 7.920947 11.893986 8.770882 29 C 6.575779 8.987958 8.559431 12.933100 9.559749 30 C 5.868213 8.213350 7.964284 12.739832 9.098860 31 C 4.528702 6.855403 6.612106 11.493205 7.768667 32 H 6.751811 7.928886 7.026093 8.816005 7.098752 33 H 5.744782 7.656057 7.228762 11.259689 8.076912 34 H 2.467274 4.218274 3.204006 7.109709 3.804238 35 H 2.119875 4.263838 4.331058 9.801465 5.703163 36 H 3.490501 1.079167 2.204085 6.596977 2.931632 37 H 4.821442 2.743454 2.723895 4.582591 2.157505 38 H 6.860562 5.068653 4.645479 2.670944 3.401847 39 H 6.182571 5.870451 4.631783 2.672999 3.401124 40 H 3.779631 4.020334 2.684836 4.592614 2.146828 41 H 4.903423 7.154518 6.304341 9.804174 6.939058 42 H 7.639337 10.053453 9.635281 13.952127 10.629980 43 H 6.507182 8.765593 8.657462 13.625000 9.866908 44 H 3.397396 5.168273 5.019749 9.875353 6.133309 45 H 2.561053 3.946411 3.543885 8.121151 4.481842 46 H 2.769888 4.797995 4.201691 8.595281 5.103370 47 H 2.685930 4.466472 4.389513 9.436562 5.581871 48 H 3.436698 5.699854 5.407992 10.257110 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082087 9.041506 7.941084 6.731911 27 C 8.716767 9.626855 9.388697 8.175437 7.089938 28 C 10.096936 11.008841 10.748979 9.515157 8.452069 29 C 10.847944 11.858878 11.725686 10.547464 9.403869 30 C 10.320640 11.430079 11.458560 10.375095 9.144404 31 C 8.965923 10.097685 10.184753 9.151941 7.891090 32 H 7.860031 8.297064 8.025926 7.273350 6.779042 33 H 9.084942 10.039327 10.092968 9.195278 8.148764 34 H 5.125486 6.013232 5.855759 4.742165 3.559107 35 H 6.797680 8.066529 8.396157 7.543702 6.170770 36 H 2.929163 4.245971 5.260099 5.269071 4.273408 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281440 9.077263 8.707451 7.441535 6.456935 42 H 11.924979 12.925343 12.764085 11.565604 10.443207 43 H 11.041015 12.202594 12.315034 11.278542 10.015390 44 H 7.088279 8.241827 8.554298 7.783720 6.553573 45 H 5.413155 6.510373 6.809713 6.096563 4.911518 46 H 6.457092 7.444794 7.323672 6.168454 4.938073 47 H 6.777613 7.933593 8.086920 7.122871 5.810661 48 H 7.837596 8.941649 8.944140 7.835869 6.553261 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654495 5.647925 6.481433 7.248910 7.254978 33 H 3.143332 3.631224 4.037452 4.053770 3.611995 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089584 36 H 7.308633 8.323805 9.604951 10.027241 9.208454 37 H 8.336644 9.153029 10.518440 11.155125 10.503800 38 H 10.057340 10.647578 12.031155 12.851040 12.375839 39 H 8.167606 8.218665 9.506723 10.632004 10.600631 40 H 5.917616 6.159587 7.500042 8.501810 8.334698 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728901 3.973022 4.903424 4.957160 4.024971 45 H 3.460288 4.489799 5.708508 6.125768 5.418163 46 H 3.319367 3.650638 4.732856 5.439511 5.223024 47 H 4.010413 4.727004 5.639298 5.963908 5.412872 48 H 2.673586 3.195731 3.931863 4.243823 3.859667 31 32 33 34 35 31 C 0.000000 32 H 6.506608 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953882 4.925390 0.000000 35 H 2.823181 7.125533 4.807314 3.501509 0.000000 36 H 7.853496 8.734432 8.586619 5.257772 5.208232 37 H 9.127824 8.318649 9.264361 5.652891 6.806454 38 H 11.028341 9.047075 10.877851 7.035102 8.933790 39 H 9.452471 7.325374 9.465583 5.024995 8.083107 40 H 7.139368 6.424852 7.563121 2.775635 5.630865 41 H 3.363095 5.297719 4.176833 3.177368 4.518861 42 H 3.383894 8.033442 4.818151 6.932243 6.048321 43 H 2.131928 8.044242 4.130813 6.555810 4.557425 44 H 2.788369 5.156167 2.700331 3.637925 2.575061 45 H 4.093891 4.587226 3.794586 2.552581 3.023254 46 H 4.244814 7.389570 6.232585 2.674070 3.059627 47 H 4.434440 8.579521 6.846436 3.908781 2.518377 48 H 3.076376 7.890706 5.746268 3.772784 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317593 0.000000 38 H 4.709908 2.457952 0.000000 39 H 6.280783 4.949933 4.294679 0.000000 40 H 4.741736 4.290299 4.949957 2.472309 0.000000 41 H 8.230454 8.829080 10.120219 7.382067 5.480885 42 H 11.088655 12.237508 13.922603 11.609477 9.521036 43 H 9.711317 11.139991 13.116313 11.557264 9.248405 44 H 6.064037 7.097084 9.046791 8.298556 6.114170 45 H 4.854901 5.511887 7.326672 6.668283 4.602361 46 H 5.806263 6.889216 8.470011 6.394388 4.056874 47 H 5.354069 6.961468 8.863556 7.541201 5.151344 48 H 6.693218 8.111953 9.929919 8.103404 5.716833 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462832 5.955840 4.499704 0.000000 45 H 4.572662 7.183335 6.061992 1.771438 0.000000 46 H 3.491631 6.394371 6.056844 4.763878 4.403375 47 H 4.895419 6.878313 5.991850 4.922468 4.823798 48 H 3.557342 5.139901 4.555414 4.423384 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724199 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941740342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000053 0.000004 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000219 -0.000000402 -0.000000458 2 9 0.000000044 0.000000098 -0.000000077 3 9 0.000000617 0.000000828 0.000000328 4 8 0.000000188 0.000000294 0.000000056 5 7 -0.000000000 -0.000000217 0.000000155 6 7 -0.000000501 0.000000452 0.000000608 7 7 -0.000000045 0.000000147 0.000000469 8 7 -0.000000119 -0.000000222 -0.000000336 9 7 -0.000000457 -0.000000414 -0.000000145 10 6 -0.000000239 0.000000154 0.000000827 11 6 -0.000000646 0.000000493 0.000001088 12 6 0.000000054 0.000000093 0.000000039 13 6 0.000000042 -0.000000037 0.000000181 14 6 0.000000197 -0.000000044 -0.000000232 15 6 0.000000272 0.000000027 -0.000000400 16 6 0.000000017 -0.000000177 -0.000000170 17 6 -0.000000202 -0.000000387 -0.000000491 18 6 -0.000000073 -0.000000460 -0.000000443 19 6 -0.000000315 -0.000000518 -0.000000032 20 6 -0.000000226 -0.000000361 -0.000000266 21 6 -0.000000381 -0.000000625 -0.000000219 22 6 -0.000000592 -0.000000550 -0.000000268 23 6 -0.000000225 -0.000000464 -0.000000126 24 6 -0.000000155 -0.000000196 -0.000000226 25 6 0.000000070 -0.000000235 -0.000000285 26 6 0.000000268 0.000000281 0.000000057 27 6 0.000000395 0.000000476 0.000000190 28 6 0.000000469 0.000000699 0.000000314 29 6 0.000000452 0.000000608 0.000000187 30 6 0.000000358 0.000000465 0.000000172 31 6 0.000000293 0.000000337 -0.000000015 32 1 -0.000000347 0.000000262 0.000000829 33 1 -0.000000122 0.000000340 0.000000580 34 1 0.000000068 0.000000038 -0.000000018 35 1 0.000000092 -0.000000105 -0.000000206 36 1 -0.000000305 -0.000000673 -0.000000581 37 1 -0.000000455 -0.000000791 -0.000000350 38 1 -0.000000583 -0.000000777 -0.000000264 39 1 -0.000000003 -0.000000100 -0.000000090 40 1 0.000000064 -0.000000078 -0.000000097 41 1 0.000000358 0.000000519 0.000000251 42 1 0.000000583 0.000000766 0.000000301 43 1 0.000000333 0.000000421 0.000000127 44 1 -0.000000152 -0.000000123 0.000000244 45 1 -0.000000254 -0.000000096 0.000000086 46 1 0.000000445 0.000000135 -0.000000340 47 1 0.000000456 -0.000000029 -0.000000585 48 1 0.000000483 0.000000149 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001088 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 0.000000300 RMS 0.000000069 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= 1.50D-11 DEPred=-4.68D-11 R=-3.20D-01 Trust test=-3.20D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.02490940D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59557 0.40443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 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D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.148785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973888 7.928278 6.666803 2 9 0 -2.010745 10.807667 2.820754 3 9 0 2.349029 9.406368 -0.071944 4 8 0 1.087320 8.425779 4.448302 5 7 0 1.127520 11.186789 5.096717 6 7 0 2.119158 10.907698 5.972493 7 7 0 2.735305 12.582032 4.589403 8 7 0 -0.487343 7.382546 6.488940 9 7 0 3.761451 4.252681 11.999752 10 6 0 3.055865 11.767538 5.628247 11 6 0 1.517450 12.184119 4.282644 12 6 0 -0.104808 10.428552 5.106724 13 6 0 -0.056360 9.192571 4.169300 14 6 0 -1.346825 8.332248 4.367484 15 6 0 -1.354404 7.107832 3.441632 16 6 0 -1.471165 7.876925 5.798362 17 6 0 -2.190554 7.235661 8.031534 18 6 0 -0.870974 7.018652 7.765214 19 6 0 2.981959 4.723764 11.286246 20 6 0 0.123614 6.437369 8.684356 21 6 0 -0.112462 6.380365 10.061759 22 6 0 0.818395 5.817829 10.916930 23 6 0 2.013405 5.306392 10.402800 24 6 0 2.264293 5.366638 9.029855 25 6 0 1.324661 5.928352 8.182148 26 6 0 0.058727 9.653788 2.719805 27 6 0 1.168868 9.310354 1.952778 28 6 0 1.266868 9.753460 0.645390 29 6 0 0.295531 10.538312 0.050609 30 6 0 -0.817125 10.888797 0.804691 31 6 0 -0.912045 10.444202 2.109787 32 1 0 4.002388 11.814594 6.147853 33 1 0 0.888595 12.583498 3.500072 34 1 0 0.945326 8.005935 5.317359 35 1 0 -2.208096 8.961252 4.132518 36 1 0 -2.740496 7.011574 8.932617 37 1 0 -1.024822 6.794651 10.475521 38 1 0 0.629638 5.779470 11.983398 39 1 0 3.192139 4.971363 8.633051 40 1 0 1.514397 5.970772 7.116913 41 1 0 1.950866 8.701026 2.384544 42 1 0 0.412448 10.864226 -0.975669 43 1 0 -1.611964 11.500788 0.395478 44 1 0 -0.927149 11.085594 4.823355 45 1 0 -0.254336 10.104959 6.136240 46 1 0 -0.464691 6.500668 3.615426 47 1 0 -2.238528 6.494267 3.627268 48 1 0 -1.365793 7.414813 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900064 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233238 4.794382 0.000000 5 N 5.468511 3.895182 5.601521 2.836412 0.000000 6 N 5.941223 5.196110 6.232340 3.089946 1.352118 7 N 7.652967 5.366701 5.653513 4.473277 2.188389 8 N 2.551934 5.244788 7.428732 2.780665 4.361002 9 N 9.344258 12.670442 13.201563 9.032725 10.132687 10 C 7.223326 5.871448 6.210227 4.053984 2.082861 11 C 6.630876 4.059544 5.231621 3.786498 1.345149 12 C 4.113008 3.000331 5.821064 2.421938 1.446947 13 C 4.043257 2.871712 4.880549 1.404926 2.497715 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701026 3.808550 5.598562 2.951675 5.053429 16 C 1.736377 4.212665 7.168931 2.944443 4.266224 17 C 1.719250 6.320110 9.538666 5.000039 5.935838 18 C 2.540900 6.332724 8.802878 4.100832 5.337436 19 C 8.190255 11.558785 12.301865 8.003252 9.138923 20 C 3.985957 7.618191 9.510006 4.777725 6.036222 21 C 4.702076 8.696933 10.858526 6.093775 7.020749 22 C 6.074454 9.922227 11.660867 6.979747 7.924404 23 C 6.760552 10.195354 11.253565 6.785592 7.969842 24 C 6.291626 9.296972 9.958381 5.633315 7.115897 25 C 4.977299 7.979800 9.015319 4.498342 6.099993 26 C 5.268105 2.371569 3.619470 2.356632 3.023594 27 C 6.426087 3.620120 2.345527 2.648918 3.661566 28 C 7.587668 4.072628 1.343918 4.032011 4.678478 29 C 7.827861 3.614576 2.348014 4.942614 5.155185 30 C 6.912355 2.344316 3.604249 4.792626 4.721432 31 C 5.598881 1.358205 4.058528 3.679693 3.692290 32 H 8.002574 6.945592 6.871610 4.782275 3.124723 33 H 6.827741 3.467163 4.998632 4.269105 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193698 35 H 2.841844 2.273526 6.216351 3.353538 4.124200 36 H 2.455347 7.231717 10.616988 6.063104 6.863534 37 H 4.426093 8.698954 11.377740 6.591592 7.270144 38 H 6.772662 10.780001 12.705981 7.999380 8.770026 39 H 7.115432 9.742445 9.805970 5.820256 7.443106 40 H 4.917228 7.367440 8.011217 3.651156 5.606934 41 H 6.571764 4.508056 2.586576 2.254012 3.769987 42 H 8.859709 4.504208 2.586969 5.985059 6.122846 43 H 7.344874 2.553704 4.504946 5.759097 5.450230 44 H 4.189999 2.293869 6.125120 3.357583 2.075242 45 H 3.523550 3.817227 6.768094 2.732914 2.039728 46 H 4.200600 4.644570 5.473281 2.609305 5.166148 47 H 3.440336 4.394061 6.573445 3.932696 5.958970 48 H 4.593708 3.479815 4.883601 3.355280 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414438 6.405339 0.000000 9 N 9.127663 11.195729 7.630030 0.000000 10 C 1.317288 1.358439 5.702918 9.877601 0.000000 11 C 2.201566 1.317425 5.651729 11.291457 2.085883 12 C 2.434166 3.601575 3.366750 10.030113 3.471991 13 C 3.305457 4.411160 2.973662 10.014698 4.294756 14 C 4.606738 5.896923 2.478148 10.049322 5.724895 15 C 5.736713 6.928923 3.180149 10.371368 6.778246 16 C 4.701737 6.426042 1.299698 8.886656 5.971584 17 C 6.024710 8.043385 2.302629 7.750567 7.337480 18 C 5.222970 7.351342 1.381473 6.858664 6.522163 19 C 8.198868 10.327677 6.489940 1.156987 9.035107 20 C 5.596449 7.832398 2.467080 5.385032 6.807980 21 C 6.496074 8.747408 3.729604 4.825977 7.662634 22 C 7.214306 9.458678 4.874463 3.504821 8.268946 23 C 7.142369 9.340860 5.087481 2.591568 8.101203 24 C 6.330235 8.485362 4.253426 3.507516 7.291710 25 C 5.505243 7.692152 2.874891 4.829069 6.604209 26 C 4.049401 4.385668 4.434311 11.357796 4.680792 27 C 4.428619 4.484350 5.199639 11.543103 4.807035 28 C 5.516946 5.070736 6.545652 12.860911 5.664440 29 C 6.207317 5.543460 7.212757 13.939289 6.343539 30 C 5.943760 5.459931 6.686796 13.796042 6.248114 31 C 4.931888 4.901222 5.360139 12.569324 5.465811 32 H 2.097562 2.150169 6.317996 9.564795 1.080791 33 H 3.230396 2.144058 6.154384 12.243381 3.145152 34 H 3.198017 4.967354 1.952885 8.165283 4.324428 35 H 5.089135 6.144592 3.317534 10.940727 6.149938 36 H 6.896257 8.937445 3.344529 7.700268 8.193647 37 H 6.861416 9.070762 4.065383 5.629681 8.054668 38 H 8.040421 10.265468 5.831515 3.484193 9.062641 39 H 6.593173 8.630300 4.893833 3.489312 7.432053 40 H 5.103790 7.182457 2.528719 5.642978 6.180190 41 H 4.215579 4.531993 4.952708 10.747940 4.598492 42 H 7.154838 6.270291 8.285656 14.942888 7.170449 43 H 6.736180 6.136517 7.440092 14.699245 7.017240 44 H 3.260698 3.963285 4.084136 10.962315 4.120352 45 H 2.510912 4.179300 2.755036 9.206328 3.738938 46 H 5.626185 6.940576 3.005878 9.654566 6.647231 47 H 6.630828 7.919950 3.470569 10.541486 7.735754 48 H 6.094845 6.952463 4.187734 11.337923 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382171 1.552018 0.000000 14 C 4.800852 2.546286 1.563564 0.000000 15 C 5.892668 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975919 2.527141 1.506715 2.481796 17 C 7.231231 4.806183 4.827125 3.916586 4.667193 18 C 6.671949 4.391127 4.280201 3.673764 4.351439 19 C 10.336930 8.958751 8.936025 8.923497 9.275009 20 C 7.371769 5.364808 5.292378 4.938436 5.488189 21 C 8.350949 6.398457 6.529375 6.144776 6.774785 22 C 9.221284 7.474594 7.595038 7.342052 7.890833 23 C 9.219838 7.666275 7.631700 7.541353 7.940100 24 C 8.340972 6.828364 6.606678 6.600964 6.881494 25 C 7.374139 5.635017 5.353999 5.240918 5.571451 26 C 3.312539 2.514833 1.525451 2.537102 2.999977 27 C 3.715953 3.580502 2.535355 3.621631 3.665337 28 C 4.381838 4.716009 3.805715 4.764999 4.657186 29 C 4.702328 5.073127 4.347236 5.118541 5.097991 30 C 4.384547 4.384827 3.844026 4.417014 4.640886 31 C 3.694734 3.103789 2.557414 3.121951 3.619511 32 H 3.128973 4.458040 5.221409 6.626502 7.627087 33 H 1.080455 2.865655 3.583182 4.880844 5.917549 34 H 4.342255 2.648815 1.931197 2.502539 3.100597 35 H 4.928398 2.743332 2.164447 1.092082 2.154363 36 H 8.155218 5.767152 5.886470 4.952468 5.664047 37 H 8.594256 6.547949 6.815891 6.306823 7.048568 38 H 10.055314 8.333187 8.554530 8.271954 8.869201 39 H 8.588042 7.285997 6.949562 7.077627 7.224014 40 H 6.829258 5.151164 4.640657 4.617632 4.799022 41 H 3.990309 3.823664 2.730554 3.865593 3.818443 42 H 5.532902 6.119875 5.430001 6.168892 6.061750 43 H 5.036887 5.061329 4.689296 5.087904 5.351958 44 H 2.734079 1.090068 2.183941 2.822209 4.232529 45 H 3.301204 1.089483 2.177269 2.732131 4.177779 46 H 6.056044 4.216842 2.778462 2.167588 1.091073 47 H 6.849182 4.713825 3.512335 2.172839 1.092061 48 H 5.884254 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869796 6.254684 5.767533 10.307004 6.776831 27 C 4.879858 7.248541 6.572463 10.556407 7.393290 28 C 6.129545 8.535115 7.920949 11.893998 8.770887 29 C 6.575778 8.987952 8.559432 12.933113 9.559753 30 C 5.868210 8.213341 7.964283 12.739845 9.098864 31 C 4.528699 6.855392 6.612105 11.493218 7.768671 32 H 6.751827 7.928897 7.026135 8.816134 7.098822 33 H 5.744775 7.656022 7.228765 11.259756 8.076937 34 H 2.467274 4.218272 3.204009 7.109721 3.804245 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743446 2.723896 4.582591 2.157505 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779627 4.020341 2.684836 4.592614 2.146828 41 H 4.903426 7.154519 6.304346 9.804186 6.939065 42 H 7.639336 10.053447 9.635281 13.952140 10.629984 43 H 6.507178 8.765582 8.657460 13.625014 9.866911 44 H 3.397374 5.168229 5.019732 9.875371 6.133305 45 H 2.561049 3.946384 3.543881 8.121171 4.481848 46 H 2.769888 4.798003 4.201680 8.595247 5.103349 47 H 2.685933 4.466489 4.389508 9.436530 5.581854 48 H 3.436699 5.699862 5.407986 10.257084 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082100 9.041517 7.941090 6.731914 27 C 8.716778 9.626868 9.388707 8.175443 7.089941 28 C 10.096946 11.008853 10.748990 9.515162 8.452072 29 C 10.847955 11.858891 11.725696 10.547469 9.403871 30 C 10.320650 11.430093 11.458571 10.375099 9.144405 31 C 8.965934 10.097699 10.184764 9.151946 7.891092 32 H 7.860121 8.297174 8.026040 7.273447 6.779117 33 H 9.084973 10.039373 10.093024 9.195331 8.148802 34 H 5.125498 6.013245 5.855770 4.742171 3.559111 35 H 6.797688 8.066537 8.396161 7.543701 6.170767 36 H 2.929155 4.245967 5.260101 5.269078 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281451 9.077275 8.707461 7.441541 6.456940 42 H 11.924989 12.925356 12.764096 11.565609 10.443209 43 H 11.041025 12.202607 12.315045 11.278547 10.015391 44 H 7.088284 8.241840 8.554312 7.783726 6.553571 45 H 5.413172 6.510394 6.809731 6.096571 4.911520 46 H 6.457070 7.444766 7.323640 6.168421 4.938045 47 H 6.777596 7.933569 8.086891 7.122842 5.810638 48 H 7.837584 8.941632 8.944117 7.835843 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654473 5.647894 6.481392 7.248867 7.254941 33 H 3.143359 3.631273 4.037501 4.053802 3.612003 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986284 5.041552 4.089580 36 H 7.308623 8.323802 9.604948 10.027233 9.208442 37 H 8.336659 9.153043 10.518454 11.155139 10.503815 38 H 10.057357 10.647593 12.031171 12.851057 12.375856 39 H 8.167610 8.218669 9.506726 10.632007 10.600634 40 H 5.917613 6.159585 7.500040 8.501806 8.334693 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973031 4.903435 4.957174 4.024984 45 H 3.460289 4.489796 5.708507 6.125770 5.418168 46 H 3.319377 3.650650 4.732870 5.439524 5.223037 47 H 4.010416 4.727009 5.639303 5.963912 5.412876 48 H 2.673590 3.195733 3.931866 4.243829 3.859677 31 32 33 34 35 31 C 0.000000 32 H 6.506581 0.000000 33 H 3.122784 4.159046 0.000000 34 H 4.436608 4.953910 4.925427 0.000000 35 H 2.823177 7.125535 4.807302 3.501507 0.000000 36 H 7.853482 8.734438 8.586571 5.257769 5.208229 37 H 9.127839 8.318737 9.264384 5.652905 6.806467 38 H 11.028359 9.047195 10.877899 7.035118 8.933800 39 H 9.452474 7.325471 9.465643 5.024998 8.083103 40 H 7.139363 6.424907 7.563156 2.775631 5.630856 41 H 3.363095 5.297692 4.176890 3.177367 4.518860 42 H 3.383894 8.033395 4.818181 6.932242 6.048317 43 H 2.131928 8.044205 4.130806 6.555810 4.557421 44 H 2.788380 5.156168 2.700319 3.637926 2.575056 45 H 4.093897 4.587231 3.794579 2.552579 3.023268 46 H 4.244824 7.389573 6.232617 2.674052 3.059627 47 H 4.434444 8.579525 6.846446 3.908769 2.518376 48 H 3.076386 7.890695 5.746290 3.772768 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317573 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280793 4.949933 4.294680 0.000000 40 H 4.741747 4.290299 4.949957 2.472309 0.000000 41 H 8.230455 8.829094 10.120233 7.382072 5.480885 42 H 11.088648 12.237522 13.922619 11.609479 9.521033 43 H 9.711301 11.140006 13.116331 11.557266 9.248400 44 H 6.063984 7.097092 9.046809 8.298562 6.114161 45 H 4.854869 5.511910 7.326699 6.668288 4.602352 46 H 5.806275 6.889201 8.469984 6.394352 4.056845 47 H 5.354092 6.961457 8.863532 7.541169 5.151321 48 H 6.693230 8.111948 9.929903 8.103373 5.716808 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462839 5.955855 4.499717 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491641 6.394385 6.056855 4.763875 4.403370 47 H 4.895423 6.878317 5.991853 4.922461 4.823801 48 H 3.557340 5.139908 4.555425 4.423388 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932948673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000051 0.000009 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2452 582. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000189 -0.000000597 -0.000000531 2 9 0.000000149 0.000000117 -0.000000051 3 9 0.000000657 0.000000811 0.000000297 4 8 0.000000243 0.000000118 0.000000043 5 7 -0.000000684 0.000000465 0.000001082 6 7 -0.000000084 -0.000000045 0.000000036 7 7 0.000000004 0.000000487 0.000001178 8 7 -0.000000034 -0.000000009 -0.000000174 9 7 -0.000000302 -0.000000481 0.000000025 10 6 -0.000000369 0.000000403 0.000000794 11 6 -0.000000115 -0.000000573 0.000000021 12 6 -0.000000042 0.000000150 0.000000229 13 6 -0.000000103 0.000000235 0.000000019 14 6 0.000000266 0.000000168 -0.000000234 15 6 0.000000269 0.000000094 -0.000000332 16 6 0.000000063 -0.000000292 -0.000000347 17 6 -0.000000139 -0.000000671 -0.000000572 18 6 -0.000000154 -0.000000399 -0.000000124 19 6 -0.000000723 -0.000000212 -0.000000476 20 6 -0.000000226 -0.000000397 -0.000000405 21 6 -0.000000348 -0.000000674 -0.000000296 22 6 -0.000000189 -0.000000670 -0.000000334 23 6 -0.000000204 -0.000000489 -0.000000124 24 6 -0.000000262 -0.000000233 0.000000078 25 6 -0.000000024 -0.000000253 -0.000000082 26 6 0.000000334 0.000000252 0.000000073 27 6 0.000000324 0.000000432 0.000000261 28 6 0.000000388 0.000000664 0.000000357 29 6 0.000000556 0.000000642 0.000000150 30 6 0.000000345 0.000000459 0.000000190 31 6 0.000000176 0.000000296 0.000000144 32 1 -0.000000430 0.000000291 0.000000850 33 1 -0.000000172 0.000000359 0.000000392 34 1 0.000000103 0.000000087 0.000000006 35 1 0.000000114 -0.000000053 -0.000000261 36 1 -0.000000307 -0.000000727 -0.000000588 37 1 -0.000000464 -0.000000706 -0.000000339 38 1 -0.000000557 -0.000000701 -0.000000318 39 1 -0.000000105 -0.000000076 -0.000000069 40 1 0.000000037 -0.000000116 -0.000000163 41 1 0.000000353 0.000000513 0.000000215 42 1 0.000000579 0.000000785 0.000000288 43 1 0.000000335 0.000000453 0.000000124 44 1 -0.000000184 -0.000000040 0.000000114 45 1 -0.000000282 -0.000000185 0.000000093 46 1 0.000000464 0.000000142 -0.000000329 47 1 0.000000443 -0.000000021 -0.000000557 48 1 0.000000491 0.000000197 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 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 0.000000548 RMS 0.000000116 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= 3.00D-11 DEPred=-2.15D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.75246799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55362 0.44638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.041936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973918 7.928211 6.666781 2 9 0 -2.010741 10.807695 2.820762 3 9 0 2.349005 9.406346 -0.071953 4 8 0 1.087302 8.425766 4.448294 5 7 0 1.127541 11.186759 5.096733 6 7 0 2.119160 10.907650 5.972526 7 7 0 2.735374 12.581949 4.589424 8 7 0 -0.487353 7.382561 6.488939 9 7 0 3.761493 4.252785 11.999761 10 6 0 3.055895 11.767462 5.628286 11 6 0 1.517516 12.184059 4.282646 12 6 0 -0.104804 10.428549 5.106726 13 6 0 -0.056373 9.192571 4.169299 14 6 0 -1.346845 8.332261 4.367484 15 6 0 -1.354446 7.107854 3.441619 16 6 0 -1.471182 7.876919 5.798357 17 6 0 -2.190577 7.235599 8.031511 18 6 0 -0.870987 7.018636 7.765204 19 6 0 2.981992 4.723847 11.286251 20 6 0 0.123611 6.437375 8.684350 21 6 0 -0.112488 6.380322 10.061747 22 6 0 0.818380 5.817812 10.916922 23 6 0 2.013426 5.306447 10.402801 24 6 0 2.264337 5.366741 9.029863 25 6 0 1.324694 5.928429 8.182153 26 6 0 0.058716 9.653790 2.719804 27 6 0 1.168850 9.310343 1.952773 28 6 0 1.266851 9.753452 0.645387 29 6 0 0.295524 10.538319 0.050610 30 6 0 -0.817124 10.888817 0.804698 31 6 0 -0.912047 10.444219 2.109792 32 1 0 4.002410 11.814501 6.147908 33 1 0 0.888686 12.583444 3.500056 34 1 0 0.945312 8.005932 5.317355 35 1 0 -2.208111 8.961278 4.132532 36 1 0 -2.740523 7.011483 8.932584 37 1 0 -1.024877 6.794552 10.475503 38 1 0 0.629605 5.779417 11.983384 39 1 0 3.192210 4.971523 8.633066 40 1 0 1.514449 5.970885 7.116922 41 1 0 1.950841 8.701003 2.384536 42 1 0 0.412443 10.864235 -0.975666 43 1 0 -1.611957 11.500821 0.395489 44 1 0 -0.927128 11.085610 4.823351 45 1 0 -0.254349 10.104957 6.136240 46 1 0 -0.464734 6.500684 3.615395 47 1 0 -2.238571 6.494293 3.627262 48 1 0 -1.365848 7.414845 2.394494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900102 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654326 4.233239 4.794378 0.000000 5 N 5.468560 3.895195 5.601531 2.836401 0.000000 6 N 5.941253 5.196123 6.232372 3.089945 1.352118 7 N 7.653019 5.366726 5.653509 4.473244 2.188389 8 N 2.551934 5.244786 7.428724 2.780657 4.360968 9 N 9.344260 12.670420 13.201537 9.032703 10.132595 10 C 7.223362 5.871468 6.210256 4.053969 2.082862 11 C 6.630936 4.059566 5.231595 3.786461 1.345149 12 C 4.113062 3.000330 5.821065 2.421939 1.446947 13 C 4.043278 2.871713 4.880549 1.404926 2.497713 14 C 2.845591 2.993473 5.875506 2.437282 3.847408 15 C 3.700992 3.808544 5.598554 2.951681 5.053427 16 C 1.736378 4.212676 7.168927 2.944443 4.266225 17 C 1.719250 6.320136 9.538662 5.000043 5.935865 18 C 2.540901 6.332734 8.802871 4.100830 5.337424 19 C 8.190257 11.558767 12.301840 8.003232 9.138837 20 C 3.985958 7.618190 9.509995 4.777716 6.036184 21 C 4.702077 8.696945 10.858528 6.093783 7.020746 22 C 6.074455 9.922231 11.660864 6.979749 7.924378 23 C 6.760554 10.195341 11.253544 6.785574 7.969769 24 C 6.291629 9.296946 9.958345 5.633278 7.115787 25 C 4.977302 7.979779 9.015285 4.498305 6.099894 26 C 5.268122 2.371569 3.619470 2.356630 3.023602 27 C 6.426094 3.620120 2.345527 2.648914 3.661574 28 C 7.587675 4.072628 1.343918 4.032008 4.678489 29 C 7.827875 3.614576 2.348014 4.942612 5.155199 30 C 6.912378 2.344316 3.604249 4.792625 4.721447 31 C 5.598907 1.358205 4.058528 3.679692 3.692303 32 H 8.002601 6.945613 6.871653 4.782266 3.124724 33 H 6.827814 3.467189 4.998573 4.269062 2.134751 34 H 4.145763 4.777144 5.742487 0.975546 3.193672 35 H 2.841849 2.273533 6.216356 3.353539 4.124200 36 H 2.455346 7.231748 10.616984 6.063110 6.863570 37 H 4.426094 8.698983 11.377758 6.591617 7.270182 38 H 6.772662 10.780012 12.705987 7.999390 8.770020 39 H 7.115435 9.742407 9.805917 5.820203 7.442961 40 H 4.917234 7.367407 8.011167 3.651092 5.606799 41 H 6.571764 4.508057 2.586576 2.254008 3.769989 42 H 8.859722 4.504208 2.586969 5.985057 6.122861 43 H 7.344902 2.553703 4.504947 5.759095 5.450245 44 H 4.190078 2.293865 6.125110 3.357583 2.075243 45 H 3.523599 3.817217 6.768099 2.732924 2.039728 46 H 4.200570 4.644559 5.473257 2.609306 5.166140 47 H 3.440281 4.394063 6.573439 3.932698 5.958967 48 H 4.593677 3.479803 4.883603 3.355294 5.267487 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414391 6.405292 0.000000 9 N 9.127543 11.195579 7.630029 0.000000 10 C 1.317289 1.358439 5.702867 9.877445 0.000000 11 C 2.201565 1.317425 5.651691 11.291342 2.085883 12 C 2.434166 3.601575 3.366735 10.030067 3.471992 13 C 3.305460 4.411149 2.973653 10.014675 4.294754 14 C 4.606732 5.896916 2.478150 10.049323 5.724888 15 C 5.736714 6.928911 3.180169 10.371405 6.778242 16 C 4.701725 6.426036 1.299697 8.886656 5.971572 17 C 6.024717 8.043408 2.302628 7.750570 7.337489 18 C 5.222940 7.351318 1.381473 6.858664 6.522129 19 C 8.198754 10.327540 6.489940 1.156987 9.034962 20 C 5.596388 7.832337 2.467079 5.385032 6.807910 21 C 6.496051 8.747389 3.729606 4.825976 7.662604 22 C 7.214259 9.458628 4.874465 3.504820 8.268886 23 C 7.142268 9.340743 5.087481 2.591567 8.101077 24 C 6.330091 8.485199 4.253424 3.507516 7.291537 25 C 5.505112 7.692011 2.874888 4.829069 6.604059 26 C 4.049419 4.385669 4.434304 11.357773 4.680807 27 C 4.428644 4.484343 5.199630 11.543078 4.807053 28 C 5.516975 5.070738 6.545645 12.860886 5.664468 29 C 6.207345 5.543475 7.212752 13.939264 6.343572 30 C 5.943784 5.459954 6.686792 13.796018 6.248143 31 C 4.931906 4.901239 5.360135 12.569300 5.465833 32 H 2.097562 2.150169 6.317941 9.564611 1.080792 33 H 3.230396 2.144058 6.154356 12.243279 3.145152 34 H 3.197989 4.967307 1.952878 8.165263 4.324389 35 H 5.089128 6.144596 3.317531 10.940721 6.149935 36 H 6.896273 8.937482 3.344529 7.700273 8.193667 37 H 6.861439 9.070798 4.065388 5.629679 8.054691 38 H 8.040396 10.265445 5.831517 3.484193 9.062607 39 H 6.592990 8.630083 4.893830 3.489312 7.431829 40 H 5.103622 7.182274 2.528716 5.642977 6.179999 41 H 4.215601 4.531971 4.952697 10.747914 4.598503 42 H 7.154869 6.270309 8.285652 14.942862 7.170484 43 H 6.736202 6.136547 7.440089 14.699221 7.017271 44 H 3.260697 3.963291 4.084135 10.962277 4.120353 45 H 2.510909 4.179303 2.755019 9.206290 3.738937 46 H 5.626182 6.940549 3.005906 9.654617 6.647218 47 H 6.630823 7.919940 3.470588 10.541530 7.735747 48 H 6.094857 6.952461 4.187753 11.337963 6.996749 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382155 1.552018 0.000000 14 C 4.800844 2.546286 1.563563 0.000000 15 C 5.892652 3.919338 2.561358 1.535076 0.000000 16 C 5.457210 2.975930 2.527143 1.506716 2.481794 17 C 7.231265 4.806220 4.827137 3.916586 4.667177 18 C 6.671937 4.391133 4.280202 3.673766 4.351446 19 C 10.336824 8.958709 8.936004 8.923498 9.275044 20 C 7.371726 5.364796 5.292370 4.938438 5.488207 21 C 8.350945 6.398471 6.529383 6.144781 6.774796 22 C 9.221252 7.474593 7.595038 7.342056 7.890851 23 C 9.219749 7.666240 7.631682 7.541355 7.940132 24 C 8.340841 6.828303 6.606644 6.600964 6.881536 25 C 7.374024 5.634961 5.353967 5.240918 5.571489 26 C 3.312527 2.514834 1.525451 2.537102 2.999972 27 C 3.715927 3.580503 2.535355 3.621629 3.665330 28 C 4.381819 4.716009 3.805715 4.764997 4.657178 29 C 4.702324 5.073127 4.347236 5.118541 5.097983 30 C 4.384555 4.384826 3.844026 4.417016 4.640879 31 C 3.694741 3.103789 2.557415 3.121952 3.619504 32 H 3.128973 4.458040 5.221411 6.626495 7.627086 33 H 1.080455 2.865656 3.583161 4.880839 5.917529 34 H 4.342209 2.648808 1.931196 2.502545 3.100616 35 H 4.928402 2.743327 2.164446 1.092082 2.154364 36 H 8.155266 5.767196 5.886484 4.952467 5.664026 37 H 8.594302 6.547995 6.815916 6.306831 7.048567 38 H 10.055306 8.333199 8.554538 8.271959 8.869214 39 H 8.587865 7.285912 6.949515 7.077625 7.224065 40 H 6.829103 5.151081 4.640606 4.617630 4.799074 41 H 3.990272 3.823665 2.730553 3.865590 3.818438 42 H 5.532899 6.119875 5.430001 6.168893 6.061741 43 H 5.036904 5.061327 4.689296 5.087907 5.351950 44 H 2.734087 1.090068 2.183941 2.822216 4.232532 45 H 3.301209 1.089483 2.177270 2.732123 4.177778 46 H 6.056013 4.216841 2.778457 2.167587 1.091074 47 H 6.849172 4.713826 3.512335 2.172840 1.092061 48 H 5.884242 4.246040 2.832837 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718299 3.028500 2.501374 3.717409 1.398650 22 C 5.973418 4.403356 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540553 4.933112 3.762761 2.453493 2.418334 25 C 4.158848 3.753467 2.486646 3.719285 1.397793 26 C 3.869798 6.254693 5.767533 10.306982 6.776823 27 C 4.879855 7.248542 6.572458 10.556384 7.393280 28 C 6.129543 8.535117 7.920945 11.893974 8.770877 29 C 6.575780 8.987960 8.559432 12.933090 9.559746 30 C 5.868216 8.213355 7.964286 12.739824 9.098859 31 C 4.528705 6.855409 6.612109 11.493198 7.768668 32 H 6.751810 7.928896 7.026092 8.815963 7.098740 33 H 5.744784 7.656069 7.228764 11.259664 8.076906 34 H 2.467276 4.218276 3.204007 7.109702 3.804236 35 H 2.119875 4.263837 4.331058 9.801463 5.703162 36 H 3.490500 1.079167 2.204085 6.596984 2.931636 37 H 4.821453 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631784 2.673000 3.401125 40 H 3.779626 4.020348 2.684839 4.592613 2.146828 41 H 4.903420 7.154515 6.304337 9.804162 6.939052 42 H 7.639338 10.053455 9.635281 13.952117 10.629978 43 H 6.507185 8.765600 8.657466 13.624993 9.866909 44 H 3.397400 5.168286 5.019754 9.875339 6.133307 45 H 2.561054 3.946422 3.543889 8.121137 4.481839 46 H 2.769889 4.797990 4.201694 8.595295 5.103377 47 H 2.685926 4.466458 4.389509 9.436571 5.581871 48 H 3.436698 5.699848 5.407994 10.257121 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082100 9.041500 7.941057 6.731883 27 C 8.716783 9.626866 9.388688 8.175407 7.089908 28 C 10.096951 11.008851 10.748970 9.515127 8.452040 29 C 10.847962 11.858891 11.725678 10.547437 9.403842 30 C 10.320659 11.430094 11.458554 10.375070 9.144379 31 C 8.965943 10.097700 10.184748 9.151916 7.891066 32 H 7.860078 8.297097 8.025892 7.273251 6.778950 33 H 9.084980 10.039353 10.092949 9.195215 8.148703 34 H 5.125505 6.013245 5.855753 4.742137 3.559074 35 H 6.797687 8.066534 8.396156 7.543695 6.170762 36 H 2.929153 4.245967 5.260107 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389315 2.141650 1.082832 41 H 8.281453 9.077272 8.707440 7.441503 6.456902 42 H 11.924996 12.925356 12.764078 11.565577 10.443181 43 H 11.041035 12.202609 12.315030 11.278519 10.015367 44 H 7.088312 8.241850 8.554288 7.783678 6.553530 45 H 5.413191 6.510398 6.809702 6.096517 4.911468 46 H 6.457090 7.444796 7.323685 6.168477 4.938097 47 H 6.777596 7.933581 8.086927 7.122896 5.810687 48 H 7.837596 8.941652 8.944150 7.835885 6.553277 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654493 5.647922 6.481430 7.248909 7.254977 33 H 3.143330 3.631221 4.037450 4.053770 3.611995 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759325 4.034484 4.986290 5.041561 4.089589 36 H 7.308636 8.323804 9.604951 10.027244 9.208459 37 H 8.336683 9.153063 10.518474 11.155162 10.503840 38 H 10.057365 10.647600 12.031177 12.851064 12.375865 39 H 8.167562 8.218617 9.506675 10.631959 10.600589 40 H 5.917566 6.159533 7.499992 8.501764 8.334654 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728902 3.973023 4.903425 4.957162 4.024972 45 H 3.460288 4.489800 5.708509 6.125770 5.418164 46 H 3.319361 3.650629 4.732847 5.439502 5.223018 47 H 4.010415 4.727004 5.639298 5.963910 5.412876 48 H 2.673590 3.195736 3.931866 4.243824 3.859668 31 32 33 34 35 31 C 0.000000 32 H 6.506607 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953874 4.925384 0.000000 35 H 2.823185 7.125531 4.807314 3.501510 0.000000 36 H 7.853502 8.734446 8.586633 5.257774 5.208230 37 H 9.127865 8.318749 9.264441 5.652926 6.806469 38 H 11.028367 9.047146 10.877903 7.035125 8.933798 39 H 9.452430 7.325216 9.465483 5.024950 8.083095 40 H 7.139324 6.424701 7.563018 2.775567 5.630851 41 H 3.363095 5.297714 4.176830 3.177364 4.518862 42 H 3.383894 8.033441 4.818151 6.932241 6.048326 43 H 2.131927 8.044242 4.130814 6.555809 4.557430 44 H 2.788371 5.156169 2.700333 3.637924 2.575060 45 H 4.093892 4.587229 3.794587 2.552581 3.023249 46 H 4.244809 7.389564 6.232578 2.674074 3.059627 47 H 4.434445 8.579517 6.846436 3.908783 2.518381 48 H 3.076378 7.890709 5.746270 3.772793 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709897 2.457949 0.000000 39 H 6.280802 4.949933 4.294679 0.000000 40 H 4.741757 4.290300 4.949956 2.472307 0.000000 41 H 8.230450 8.829112 10.120238 7.382016 5.480827 42 H 11.088657 12.237544 13.922626 11.609432 9.520991 43 H 9.711323 11.140032 13.116340 11.557224 9.248365 44 H 6.064051 7.097151 9.046832 8.298490 6.114096 45 H 4.854913 5.511960 7.326716 6.668213 4.602275 46 H 5.806258 6.889209 8.470008 6.394419 4.056913 47 H 5.354053 6.961438 8.863535 7.541239 5.151392 48 H 6.693209 8.111950 9.929918 8.103425 5.716857 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462832 5.955842 4.499705 0.000000 45 H 4.572662 7.183337 6.061992 1.771437 0.000000 46 H 3.491622 6.394362 6.056838 4.763876 4.403375 47 H 4.895417 6.878315 5.991855 4.922470 4.823796 48 H 3.557348 5.139902 4.555413 4.423385 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306988 0.0724201 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4945943783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000024 -0.000021 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3277 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2967 2758. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000000404 -0.000000466 2 9 0.000000157 0.000000063 0.000000052 3 9 0.000000519 0.000000888 0.000000429 4 8 -0.000000078 0.000000260 0.000000122 5 7 0.000000471 -0.000000575 -0.000000128 6 7 -0.000000765 0.000000568 0.000001057 7 7 -0.000000265 0.000000118 0.000000411 8 7 0.000000176 -0.000000340 -0.000000044 9 7 -0.000000397 -0.000000445 -0.000000079 10 6 -0.000000410 -0.000000058 0.000000507 11 6 -0.000000270 0.000001253 0.000001176 12 6 -0.000000232 -0.000000157 0.000000175 13 6 0.000000444 0.000000055 -0.000000116 14 6 0.000000012 -0.000000329 -0.000000249 15 6 0.000000631 0.000000129 -0.000000405 16 6 -0.000000203 -0.000000027 -0.000000388 17 6 -0.000000195 -0.000000569 -0.000000373 18 6 -0.000000192 -0.000000314 -0.000000509 19 6 -0.000000260 -0.000000566 0.000000004 20 6 -0.000000175 -0.000000437 -0.000000159 21 6 -0.000000393 -0.000000475 -0.000000428 22 6 -0.000000408 -0.000000650 -0.000000189 23 6 -0.000000434 -0.000000338 -0.000000238 24 6 -0.000000024 -0.000000251 -0.000000197 25 6 -0.000000259 -0.000000231 -0.000000178 26 6 0.000000089 0.000000365 0.000000133 27 6 0.000000337 0.000000588 0.000000121 28 6 0.000000644 0.000000578 0.000000153 29 6 0.000000413 0.000000674 0.000000342 30 6 0.000000360 0.000000460 0.000000032 31 6 0.000000245 0.000000177 0.000000152 32 1 -0.000000411 0.000000237 0.000000814 33 1 -0.000000179 0.000000208 0.000000590 34 1 0.000000000 0.000000038 0.000000090 35 1 0.000000145 -0.000000097 -0.000000314 36 1 -0.000000272 -0.000000733 -0.000000532 37 1 -0.000000494 -0.000000705 -0.000000426 38 1 -0.000000539 -0.000000765 -0.000000300 39 1 -0.000000088 -0.000000120 -0.000000051 40 1 -0.000000001 -0.000000061 -0.000000194 41 1 0.000000369 0.000000510 0.000000191 42 1 0.000000581 0.000000771 0.000000264 43 1 0.000000379 0.000000402 0.000000084 44 1 -0.000000149 0.000000006 0.000000151 45 1 -0.000000148 -0.000000084 0.000000122 46 1 0.000000328 0.000000149 -0.000000362 47 1 0.000000347 -0.000000028 -0.000000546 48 1 0.000000472 0.000000262 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000091 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 3.64D-12 DEPred=-8.04D-11 R=-4.52D-02 Trust test=-4.52D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.39045523D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.69480 0.30520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 -0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 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 0.000036 0.000004 NO Predicted change in Energy=-2.946873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928222 6.666781 2 9 0 -2.010745 10.807682 2.820762 3 9 0 2.349014 9.406369 -0.071951 4 8 0 1.087309 8.425771 4.448295 5 7 0 1.127529 11.186766 5.096734 6 7 0 2.119147 10.907666 5.972530 7 7 0 2.735349 12.581974 4.589433 8 7 0 -0.487347 7.382551 6.488935 9 7 0 3.761480 4.252760 11.999761 10 6 0 3.055876 11.767486 5.628292 11 6 0 1.517494 12.184077 4.282655 12 6 0 -0.104810 10.428547 5.106726 13 6 0 -0.056368 9.192569 4.169297 14 6 0 -1.346837 8.332251 4.367479 15 6 0 -1.354425 7.107843 3.441616 16 6 0 -1.471175 7.876914 5.798353 17 6 0 -2.190568 7.235610 8.031512 18 6 0 -0.870981 7.018637 7.765203 19 6 0 2.981981 4.723827 11.286252 20 6 0 0.123614 6.437372 8.684349 21 6 0 -0.112459 6.380379 10.061753 22 6 0 0.818405 5.817863 10.916928 23 6 0 2.013420 5.306433 10.402801 24 6 0 2.264305 5.366667 9.029855 25 6 0 1.324666 5.928362 8.182144 26 6 0 0.058719 9.653791 2.719804 27 6 0 1.168857 9.310353 1.952773 28 6 0 1.266857 9.753465 0.645388 29 6 0 0.295525 10.538327 0.050612 30 6 0 -0.817127 10.888815 0.804698 31 6 0 -0.912049 10.444214 2.109792 32 1 0 4.002390 11.814531 6.147915 33 1 0 0.888660 12.583459 3.500065 34 1 0 0.945318 8.005932 5.317354 35 1 0 -2.208105 8.961261 4.132521 36 1 0 -2.740512 7.011500 8.932589 37 1 0 -1.024823 6.794663 10.475511 38 1 0 0.629651 5.779514 11.983396 39 1 0 3.192154 4.971397 8.633053 40 1 0 1.514400 5.970773 7.116907 41 1 0 1.950851 8.701018 2.384535 42 1 0 0.412443 10.864245 -0.975664 43 1 0 -1.611963 11.500814 0.395489 44 1 0 -0.927139 11.085601 4.823351 45 1 0 -0.254352 10.104953 6.136239 46 1 0 -0.464713 6.500674 3.615400 47 1 0 -2.238550 6.494279 3.627251 48 1 0 -1.365819 7.414833 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900086 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468541 3.895192 5.601530 2.836403 0.000000 6 N 5.941235 5.196119 6.232373 3.089949 1.352118 7 N 7.652999 5.366724 5.653514 4.473252 2.188389 8 N 2.551933 5.244784 7.428728 2.780658 4.360975 9 N 9.344257 12.670423 13.201552 9.032710 10.132617 10 C 7.223343 5.871465 6.210257 4.053974 2.082861 11 C 6.630916 4.059564 5.231603 3.786470 1.345149 12 C 4.113042 3.000328 5.821064 2.421939 1.446947 13 C 4.043270 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701005 3.808547 5.598556 2.951678 5.053427 16 C 1.736377 4.212670 7.168929 2.944442 4.266222 17 C 1.719250 6.320123 9.538664 5.000041 5.935851 18 C 2.540900 6.332726 8.802875 4.100829 5.337421 19 C 8.190254 11.558769 12.301854 8.003239 9.138857 20 C 3.985956 7.618186 9.510001 4.777718 6.036188 21 C 4.702077 8.696922 10.858518 6.093765 7.020708 22 C 6.074454 9.922212 11.660857 6.979735 7.924351 23 C 6.760551 10.195340 11.253556 6.785580 7.969785 24 C 6.291624 9.296964 9.958375 5.633305 7.115845 25 C 4.977298 7.979797 9.015315 4.498335 6.099954 26 C 5.268115 2.371569 3.619470 2.356631 3.023601 27 C 6.426091 3.620120 2.345527 2.648918 3.661573 28 C 7.587672 4.072628 1.343918 4.032011 4.678487 29 C 7.827869 3.614576 2.348014 4.942614 5.155197 30 C 6.912368 2.344317 3.604249 4.792626 4.721444 31 C 5.598896 1.358205 4.058528 3.679693 3.692301 32 H 8.002583 6.945609 6.871654 4.782269 3.124723 33 H 6.827792 3.467187 4.998583 4.269071 2.134750 34 H 4.145759 4.777142 5.742490 0.975546 3.193678 35 H 2.841847 2.273529 6.216353 3.353538 4.124201 36 H 2.455348 7.231735 10.616987 6.063107 6.863554 37 H 4.426094 8.698940 11.377730 6.591582 7.270106 38 H 6.772663 10.779983 12.705970 7.999367 8.769970 39 H 7.115430 9.742439 9.805965 5.820247 7.443053 40 H 4.917226 7.367442 8.011216 3.651153 5.606902 41 H 6.571764 4.508056 2.586576 2.254012 3.769990 42 H 8.859716 4.504208 2.586970 5.985059 6.122858 43 H 7.344890 2.553704 4.504946 5.759096 5.450243 44 H 4.190053 2.293863 6.125110 3.357583 2.075243 45 H 3.523580 3.817216 6.768098 2.732921 2.039727 46 H 4.200580 4.644565 5.473269 2.609307 5.166143 47 H 3.440303 4.394060 6.573440 3.932698 5.958968 48 H 4.593689 3.479808 4.883599 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414400 6.405301 0.000000 9 N 9.127571 11.195611 7.630029 0.000000 10 C 1.317288 1.358439 5.702876 9.877479 0.000000 11 C 2.201565 1.317425 5.651700 11.291368 2.085883 12 C 2.434165 3.601575 3.366738 10.030079 3.471991 13 C 3.305462 4.411153 2.973656 10.014682 4.294756 14 C 4.606734 5.896919 2.478150 10.049323 5.724890 15 C 5.736714 6.928915 3.180164 10.371395 6.778243 16 C 4.701725 6.426035 1.299698 8.886655 5.971571 17 C 6.024704 8.043394 2.302629 7.750566 7.337475 18 C 5.222939 7.351316 1.381473 6.858663 6.522128 19 C 8.198780 10.327569 6.489939 1.156987 9.034993 20 C 5.596396 7.832345 2.467079 5.385031 6.807918 21 C 6.496009 8.747347 3.729600 4.825977 7.662560 22 C 7.214229 9.458597 4.874460 3.504820 8.268854 23 C 7.142289 9.340767 5.087480 2.591568 8.101102 24 C 6.330164 8.485274 4.253428 3.507516 7.291618 25 C 5.505186 7.692084 2.874894 4.829069 6.604136 26 C 4.049420 4.385673 4.434306 11.357781 4.680808 27 C 4.428646 4.484348 5.199634 11.543089 4.807055 28 C 5.516976 5.070743 6.545648 12.860898 5.664469 29 C 6.207345 5.543478 7.212753 13.939274 6.343571 30 C 5.943783 5.459954 6.686792 13.796026 6.248142 31 C 4.931905 4.901240 5.360135 12.569307 5.465832 32 H 2.097562 2.150169 6.317949 9.564650 1.080791 33 H 3.230396 2.144058 6.154363 12.243303 3.145152 34 H 3.197998 4.967318 1.952878 8.165270 4.324399 35 H 5.089130 6.144598 3.317532 10.940722 6.149937 36 H 6.896256 8.937463 3.344529 7.700266 8.193649 37 H 6.861355 9.070710 4.065376 5.629681 8.054601 38 H 8.040339 10.265384 5.831511 3.484193 9.062544 39 H 6.593104 8.630204 4.893836 3.489312 7.431957 40 H 5.103747 7.182397 2.528726 5.642978 6.180130 41 H 4.215606 4.531980 4.952703 10.747928 4.598507 42 H 7.154868 6.270311 8.285654 14.942873 7.170483 43 H 6.736200 6.136546 7.440089 14.699228 7.017269 44 H 3.260695 3.963290 4.084136 10.962287 4.120352 45 H 2.510906 4.179301 2.755023 9.206300 3.738934 46 H 5.626187 6.940558 3.005898 9.654603 6.647224 47 H 6.630825 7.919943 3.470586 10.541522 7.735749 48 H 6.094853 6.952460 4.187747 11.337951 6.996745 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975926 2.527142 1.506716 2.481796 17 C 7.231250 4.806205 4.827132 3.916586 4.667185 18 C 6.671935 4.391128 4.280200 3.673765 4.351446 19 C 10.336848 8.958719 8.936010 8.923498 9.275034 20 C 7.371732 5.364796 5.292372 4.938437 5.488204 21 C 8.350906 6.398438 6.529364 6.144774 6.774798 22 C 9.221225 7.474569 7.595024 7.342050 7.890851 23 C 9.219768 7.666248 7.631687 7.541353 7.940123 24 C 8.340906 6.828343 6.606669 6.600968 6.881520 25 C 7.374088 5.635003 5.353993 5.240924 5.571473 26 C 3.312533 2.514833 1.525451 2.537102 2.999973 27 C 3.715936 3.580503 2.535355 3.621629 3.665332 28 C 4.381827 4.716009 3.805715 4.764998 4.657180 29 C 4.702328 5.073126 4.347236 5.118541 5.097986 30 C 4.384557 4.384825 3.844026 4.417015 4.640881 31 C 3.694744 3.103787 2.557414 3.121951 3.619506 32 H 3.128973 4.458039 5.221411 6.626496 7.627086 33 H 1.080455 2.865656 3.583167 4.880842 5.917535 34 H 4.342221 2.648810 1.931196 2.502543 3.100609 35 H 4.928405 2.743329 2.164446 1.092082 2.154363 36 H 8.155247 5.767180 5.886479 4.952469 5.664036 37 H 8.594221 6.547931 6.815878 6.306816 7.048575 38 H 10.055253 8.333159 8.554514 8.271951 8.869218 39 H 8.587968 7.285975 6.949554 7.077634 7.224043 40 H 6.829213 5.151157 4.640656 4.617641 4.799047 41 H 3.990283 3.823666 2.730554 3.865591 3.818439 42 H 5.532903 6.119874 5.430001 6.168893 6.061744 43 H 5.036904 5.061326 4.689296 5.087906 5.351954 44 H 2.734086 1.090068 2.183941 2.822216 4.232533 45 H 3.301207 1.089483 2.177270 2.732126 4.177778 46 H 6.056025 4.216843 2.778461 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246037 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028503 2.501374 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540555 4.933105 3.762760 2.453493 2.418334 25 C 4.158851 3.753460 2.486645 3.719285 1.397793 26 C 3.869797 6.254689 5.767532 10.306990 6.776825 27 C 4.879856 7.248542 6.572460 10.556394 7.393285 28 C 6.129544 8.535117 7.920947 11.893986 8.770882 29 C 6.575779 8.987957 8.559431 12.933100 9.559749 30 C 5.868213 8.213349 7.964283 12.739831 9.098859 31 C 4.528701 6.855401 6.612105 11.493203 7.768667 32 H 6.751810 7.928883 7.026091 8.815998 7.098749 33 H 5.744781 7.656053 7.228760 11.259685 8.076910 34 H 2.467274 4.218273 3.204006 7.109708 3.804238 35 H 2.119875 4.263838 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821443 2.743452 2.723895 4.582591 2.157505 38 H 6.860562 5.068653 4.645479 2.670944 3.401847 39 H 6.182571 5.870452 4.631784 2.672999 3.401124 40 H 3.779631 4.020336 2.684836 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804175 6.939059 42 H 7.639337 10.053452 9.635281 13.952127 10.629980 43 H 6.507181 8.765592 8.657462 13.624999 9.866908 44 H 3.397393 5.168267 5.019746 9.875347 6.133305 45 H 2.561052 3.946406 3.543882 8.121145 4.481838 46 H 2.769889 4.797995 4.201690 8.595281 5.103369 47 H 2.685931 4.466474 4.389514 9.436564 5.581871 48 H 3.436698 5.699855 5.407992 10.257109 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040444 9.082087 9.041505 7.941082 6.731909 27 C 8.716769 9.626857 9.388697 8.175436 7.089937 28 C 10.096938 11.008842 10.748979 9.515156 8.452068 29 C 10.847945 11.858879 11.725685 10.547463 9.403868 30 C 10.320640 11.430080 11.458559 10.375093 9.144402 31 C 8.965923 10.097685 10.184751 9.151938 7.891088 32 H 7.860033 8.297064 8.025920 7.273340 6.779033 33 H 9.084942 10.039326 10.092965 9.195273 8.148759 34 H 5.125488 6.013233 5.855758 4.742162 3.559104 35 H 6.797681 8.066529 8.396157 7.543701 6.170769 36 H 2.929161 4.245970 5.260100 5.269073 4.273409 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281442 9.077265 8.707451 7.441534 6.456934 42 H 11.924980 12.925345 12.764085 11.565603 10.443206 43 H 11.041015 12.202594 12.315033 11.278541 10.015388 44 H 7.088277 8.241825 8.554294 7.783713 6.553567 45 H 5.413154 6.510371 6.809709 6.096556 4.911511 46 H 6.457091 7.444793 7.323672 6.168455 4.938074 47 H 6.777613 7.933593 8.086921 7.122874 5.810664 48 H 7.837596 8.941649 8.944140 7.835869 6.553261 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654493 5.647923 6.481431 7.248907 7.254975 33 H 3.143337 3.631232 4.037460 4.053777 3.611999 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089584 36 H 7.308631 8.323804 9.604951 10.027240 9.208452 37 H 8.336647 9.153032 10.518443 11.155128 10.503802 38 H 10.057342 10.647580 12.031157 12.851042 12.375840 39 H 8.167603 8.218662 9.506721 10.632002 10.600628 40 H 5.917613 6.159584 7.500040 8.501808 8.334695 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728902 3.973024 4.903425 4.957162 4.024972 45 H 3.460288 4.489799 5.708509 6.125769 5.418163 46 H 3.319370 3.650640 4.732859 5.439514 5.223028 47 H 4.010414 4.727004 5.639298 5.963909 5.412874 48 H 2.673587 3.195730 3.931862 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506606 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953882 4.925393 0.000000 35 H 2.823181 7.125533 4.807315 3.501508 0.000000 36 H 7.853494 8.734428 8.586613 5.257771 5.208231 37 H 9.127826 8.318656 9.264363 5.652894 6.806455 38 H 11.028342 9.047079 10.877851 7.035104 8.933791 39 H 9.452468 7.325358 9.465576 5.024991 8.083106 40 H 7.139365 6.424839 7.563115 2.775629 5.630863 41 H 3.363095 5.297718 4.176842 3.177369 4.518860 42 H 3.383894 8.033440 4.818157 6.932243 6.048320 43 H 2.131928 8.044239 4.130815 6.555810 4.557425 44 H 2.788370 5.156167 2.700331 3.637925 2.575062 45 H 4.093891 4.587226 3.794586 2.552581 3.023255 46 H 4.244817 7.389568 6.232591 2.674068 3.059627 47 H 4.434442 8.579520 6.846439 3.908779 2.518377 48 H 3.076379 7.890704 5.746274 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317589 0.000000 38 H 4.709906 2.457952 0.000000 39 H 6.280786 4.949933 4.294679 0.000000 40 H 4.741739 4.290299 4.949957 2.472309 0.000000 41 H 8.230454 8.829084 10.120222 7.382065 5.480883 42 H 11.088654 12.237510 13.922604 11.609475 9.521034 43 H 9.711315 11.139993 13.116314 11.557261 9.248403 44 H 6.064030 7.097085 9.046790 8.298548 6.114162 45 H 4.854896 5.511890 7.326672 6.668274 4.602351 46 H 5.806264 6.889215 8.470010 6.394389 4.056876 47 H 5.354072 6.961467 8.863556 7.541204 5.151348 48 H 6.693219 8.111953 9.929918 8.103404 5.716834 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462834 5.955842 4.499705 0.000000 45 H 4.572662 7.183336 6.061992 1.771437 0.000000 46 H 3.491631 6.394374 6.056847 4.763879 4.403375 47 H 4.895418 6.878314 5.991852 4.922468 4.823798 48 H 3.557340 5.139903 4.555418 4.423386 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942574318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000023 0.000012 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1718 1451. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000163 -0.000000453 -0.000000473 2 9 0.000000071 0.000000098 -0.000000071 3 9 0.000000624 0.000000839 0.000000333 4 8 0.000000213 0.000000221 0.000000045 5 7 -0.000000434 0.000000377 0.000000492 6 7 -0.000000084 -0.000000070 0.000000338 7 7 -0.000000368 0.000000357 0.000000842 8 7 -0.000000111 -0.000000209 -0.000000381 9 7 -0.000000482 -0.000000435 -0.000000150 10 6 -0.000000225 0.000000334 0.000000852 11 6 -0.000000244 -0.000000019 0.000000419 12 6 -0.000000094 0.000000070 0.000000138 13 6 0.000000004 0.000000094 0.000000146 14 6 0.000000210 0.000000037 -0.000000209 15 6 0.000000260 0.000000070 -0.000000359 16 6 0.000000043 -0.000000236 -0.000000241 17 6 -0.000000230 -0.000000418 -0.000000476 18 6 -0.000000095 -0.000000460 -0.000000301 19 6 -0.000000241 -0.000000501 0.000000001 20 6 -0.000000211 -0.000000376 -0.000000302 21 6 -0.000000376 -0.000000626 -0.000000265 22 6 -0.000000569 -0.000000538 -0.000000276 23 6 -0.000000266 -0.000000468 -0.000000147 24 6 -0.000000186 -0.000000210 -0.000000226 25 6 -0.000000008 -0.000000208 -0.000000234 26 6 0.000000283 0.000000280 0.000000083 27 6 0.000000399 0.000000457 0.000000205 28 6 0.000000431 0.000000696 0.000000305 29 6 0.000000483 0.000000618 0.000000194 30 6 0.000000370 0.000000426 0.000000182 31 6 0.000000241 0.000000349 0.000000003 32 1 -0.000000359 0.000000270 0.000000856 33 1 -0.000000093 0.000000299 0.000000593 34 1 0.000000091 0.000000072 -0.000000019 35 1 0.000000106 -0.000000079 -0.000000239 36 1 -0.000000300 -0.000000677 -0.000000575 37 1 -0.000000447 -0.000000772 -0.000000351 38 1 -0.000000570 -0.000000779 -0.000000260 39 1 -0.000000004 -0.000000103 -0.000000077 40 1 0.000000064 -0.000000077 -0.000000125 41 1 0.000000367 0.000000525 0.000000253 42 1 0.000000582 0.000000766 0.000000307 43 1 0.000000334 0.000000419 0.000000131 44 1 -0.000000163 -0.000000085 0.000000175 45 1 -0.000000271 -0.000000152 0.000000135 46 1 0.000000467 0.000000134 -0.000000331 47 1 0.000000460 -0.000000023 -0.000000574 48 1 0.000000494 0.000000165 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 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 0.000000193 RMS 0.000000053 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= -3.82D-11 DEPred=-2.95D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.56031190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32913 0.67087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 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0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.476636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928252 6.666795 2 9 0 -2.010743 10.807679 2.820758 3 9 0 2.349018 9.406359 -0.071948 4 8 0 1.087312 8.425773 4.448299 5 7 0 1.127530 11.186776 5.096723 6 7 0 2.119161 10.907678 5.972505 7 7 0 2.735336 12.581994 4.589407 8 7 0 -0.487348 7.382552 6.488940 9 7 0 3.761469 4.252727 11.999756 10 6 0 3.055880 11.767503 5.628259 11 6 0 1.517478 12.184093 4.282644 12 6 0 -0.104805 10.428551 5.106725 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346834 8.332254 4.367484 15 6 0 -1.354423 7.107841 3.441627 16 6 0 -1.471173 7.876924 5.798361 17 6 0 -2.190564 7.235636 8.031525 18 6 0 -0.870980 7.018646 7.765211 19 6 0 2.981973 4.723800 11.286249 20 6 0 0.123612 6.437372 8.684354 21 6 0 -0.112477 6.380339 10.061754 22 6 0 0.818385 5.817814 10.916926 23 6 0 2.013414 5.306416 10.402801 24 6 0 2.264315 5.366690 9.029860 25 6 0 1.324678 5.928392 8.182152 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168860 9.310349 1.952776 28 6 0 1.266860 9.753456 0.645389 29 6 0 0.295528 10.538315 0.050610 30 6 0 -0.817124 10.888806 0.804694 31 6 0 -0.912046 10.444209 2.109790 32 1 0 4.002401 11.814551 6.147869 33 1 0 0.888632 12.583476 3.500065 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208103 8.961263 4.132524 36 1 0 -2.740508 7.011538 8.932604 37 1 0 -1.024853 6.794595 10.475513 38 1 0 0.629617 5.779434 11.983391 39 1 0 3.192175 4.971445 8.633059 40 1 0 1.514425 5.970833 7.116919 41 1 0 1.950855 8.701016 2.384540 42 1 0 0.412446 10.864230 -0.975668 43 1 0 -1.611961 11.500802 0.395483 44 1 0 -0.927139 11.085601 4.823355 45 1 0 -0.254339 10.104958 6.136241 46 1 0 -0.464711 6.500674 3.615414 47 1 0 -2.238547 6.494278 3.627267 48 1 0 -1.365817 7.414826 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468531 3.895188 5.601524 2.836408 0.000000 6 N 5.941236 5.196116 6.232352 3.089946 1.352118 7 N 7.652989 5.366711 5.653507 4.473262 2.188389 8 N 2.551934 5.244787 7.428729 2.780662 4.360988 9 N 9.344259 12.670432 13.201552 9.032715 10.132648 10 C 7.223342 5.871456 6.210235 4.053977 2.082861 11 C 6.630901 4.059553 5.231610 3.786483 1.345149 12 C 4.113030 3.000331 5.821064 2.421938 1.446947 13 C 4.043266 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701012 3.808548 5.598560 2.951678 5.053428 16 C 1.736377 4.212669 7.168930 2.944443 4.266224 17 C 1.719250 6.320120 9.538664 5.000041 5.935850 18 C 2.540900 6.332728 8.802876 4.100831 5.337432 19 C 8.190256 11.558777 12.301854 8.003243 9.138886 20 C 3.985957 7.618190 9.510002 4.777721 6.036206 21 C 4.702076 8.696941 10.858530 6.093781 7.020754 22 C 6.074454 9.922231 11.660868 6.979750 7.924398 23 C 6.760553 10.195348 11.253556 6.785584 7.969811 24 C 6.291627 9.296958 9.958363 5.633296 7.115845 25 C 4.977301 7.979788 9.015303 4.498323 6.099946 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678482 29 C 7.827867 3.614576 2.348014 4.942613 5.155190 30 C 6.912365 2.344316 3.604249 4.792626 4.721438 31 C 5.598891 1.358205 4.058528 3.679693 3.692295 32 H 8.002586 6.945600 6.871622 4.782269 3.124723 33 H 6.827771 3.467173 4.998608 4.269089 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193688 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231730 10.616986 6.063106 6.863550 37 H 4.426093 8.698971 11.377752 6.591608 7.270171 38 H 6.772662 10.780009 12.705987 7.999388 8.770032 39 H 7.115434 9.742425 9.805943 5.820228 7.443036 40 H 4.917232 7.367421 8.011191 3.651121 5.606865 41 H 6.571764 4.508057 2.586576 2.254011 3.769987 42 H 8.859715 4.504208 2.586969 5.985059 6.122851 43 H 7.344886 2.553704 4.504946 5.759096 5.450236 44 H 4.190030 2.293868 6.125116 3.357583 2.075242 45 H 3.523571 3.817224 6.768096 2.732918 2.039728 46 H 4.200588 4.644566 5.473273 2.609306 5.166145 47 H 3.440314 4.394062 6.573444 3.932697 5.958969 48 H 4.593695 3.479810 4.883603 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405319 0.000000 9 N 9.127612 11.195665 7.630030 0.000000 10 C 1.317288 1.358439 5.702897 9.877535 0.000000 11 C 2.201565 1.317425 5.651713 11.291408 2.085883 12 C 2.434166 3.601575 3.366743 10.030092 3.471991 13 C 3.305459 4.411154 2.973658 10.014688 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724891 15 C 5.736714 6.928916 3.180157 10.371383 6.778243 16 C 4.701733 6.426039 1.299698 8.886656 5.971579 17 C 6.024714 8.043396 2.302628 7.750569 7.337485 18 C 5.222959 7.351333 1.381473 6.858664 6.522150 19 C 8.198820 10.327620 6.489940 1.156987 9.035046 20 C 5.596425 7.832374 2.467079 5.385032 6.807952 21 C 6.496072 8.747408 3.729605 4.825977 7.662630 22 C 7.214293 9.458664 4.874464 3.504821 8.268929 23 C 7.142327 9.340812 5.087481 2.591568 8.101150 24 C 6.330168 8.485287 4.253425 3.507516 7.291630 25 C 5.505182 7.692086 2.874889 4.829069 6.604138 26 C 4.049408 4.385666 4.434308 11.357786 4.680796 27 C 4.428629 4.484343 5.199636 11.543092 4.807039 28 C 5.516957 5.070733 6.545649 12.860900 5.664448 29 C 6.207328 5.543463 7.212755 13.939278 6.343549 30 C 5.943770 5.459937 6.686794 13.796031 6.248123 31 C 4.931895 4.901227 5.360137 12.569313 5.465818 32 H 2.097562 2.150169 6.317973 9.564717 1.080791 33 H 3.230396 2.144058 6.154373 12.243338 3.145152 34 H 3.198007 4.967334 1.952881 8.165274 4.324412 35 H 5.089132 6.144593 3.317532 10.940724 6.149937 36 H 6.896265 8.937461 3.344529 7.700271 8.193657 37 H 6.861439 9.070791 4.065387 5.629680 8.054692 38 H 8.040421 10.265470 5.831517 3.484193 9.062639 39 H 6.593085 8.630196 4.893831 3.489312 7.431945 40 H 5.103707 7.182367 2.528716 5.642978 6.180095 41 H 4.215588 4.531980 4.952704 10.747929 4.598493 42 H 7.154850 6.270295 8.285655 14.942876 7.170460 43 H 6.736189 6.136527 7.440091 14.699234 7.017251 44 H 3.260697 3.963288 4.084135 10.962297 4.120353 45 H 2.510910 4.179302 2.755029 9.206310 3.738938 46 H 5.626185 6.940563 3.005890 9.654587 6.647224 47 H 6.630826 7.919945 3.470577 10.541505 7.735750 48 H 6.094850 6.952460 4.187742 11.337939 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919338 2.561359 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481796 17 C 7.231245 4.806198 4.827130 3.916586 4.667186 18 C 6.671945 4.391129 4.280201 3.673765 4.351442 19 C 10.336885 8.958732 8.936015 8.923497 9.275023 20 C 7.371752 5.364803 5.292375 4.938436 5.488196 21 C 8.350954 6.398467 6.529381 6.144779 6.774788 22 C 9.221276 7.474597 7.595040 7.342055 7.890840 23 C 9.219801 7.666259 7.631692 7.541353 7.940113 24 C 8.340912 6.828334 6.606661 6.600963 6.881512 25 C 7.374085 5.634988 5.353982 5.240917 5.571467 26 C 3.312534 2.514834 1.525451 2.537102 2.999976 27 C 3.715942 3.580502 2.535355 3.621630 3.665335 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702325 5.073127 4.347236 5.118541 5.097989 30 C 4.384549 4.384827 3.844026 4.417015 4.640884 31 C 3.694737 3.103789 2.557415 3.121952 3.619509 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880842 5.917541 34 H 4.342237 2.648812 1.931196 2.502541 3.100604 35 H 4.928399 2.743330 2.164447 1.092082 2.154363 36 H 8.155238 5.767170 5.886476 4.952468 5.664038 37 H 8.594287 6.547977 6.815907 6.306828 7.048566 38 H 10.055320 8.333198 8.554537 8.271957 8.869205 39 H 8.587958 7.285953 6.949537 7.077625 7.224037 40 H 6.829182 5.151119 4.640629 4.617629 4.799046 41 H 3.990294 3.823664 2.730554 3.865592 3.818442 42 H 5.532900 6.119875 5.430001 6.168893 6.061747 43 H 5.036893 5.061328 4.689296 5.087906 5.351956 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056032 4.216842 2.778461 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306995 6.776828 27 C 4.879857 7.248542 6.572461 10.556397 7.393286 28 C 6.129545 8.535116 7.920948 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559751 30 C 5.868212 8.213347 7.964284 12.739836 9.098862 31 C 4.528701 6.855399 6.612107 11.493209 7.768670 32 H 6.751820 7.928899 7.026119 8.816063 7.098789 33 H 5.744778 7.656041 7.228765 11.259717 8.076924 34 H 2.467274 4.218273 3.204008 7.109713 3.804241 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779626 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053451 9.635281 13.952130 10.629982 43 H 6.507181 8.765589 8.657462 13.625005 9.866910 44 H 3.397384 5.168252 5.019740 9.875356 6.133305 45 H 2.561052 3.946401 3.543884 8.121155 4.481843 46 H 2.769889 4.797997 4.201685 8.595267 5.103360 47 H 2.685930 4.466476 4.389508 9.436547 5.581861 48 H 3.436698 5.699856 5.407989 10.257099 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082102 9.041510 7.941073 6.731898 27 C 8.716783 9.626870 9.388699 8.175425 7.089925 28 C 10.096951 11.008855 10.748981 9.515145 8.452056 29 C 10.847960 11.858893 11.725688 10.547453 9.403856 30 C 10.320656 11.430095 11.458564 10.375084 9.144392 31 C 8.965940 10.097701 10.184757 9.151931 7.891078 32 H 7.860113 8.297151 8.025979 7.273357 6.779039 33 H 9.084981 10.039370 10.092993 9.195278 8.148755 34 H 5.125504 6.013247 5.855763 4.742154 3.559092 35 H 6.797689 8.066536 8.396159 7.543697 6.170764 36 H 2.929153 4.245966 5.260104 5.269083 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281454 9.077276 8.707452 7.441522 6.456922 42 H 11.924994 12.925358 12.764088 11.565593 10.443195 43 H 11.041031 12.202610 12.315038 11.278533 10.015378 44 H 7.088299 8.241847 8.554300 7.783701 6.553549 45 H 5.413184 6.510399 6.809718 6.096543 4.911492 46 H 6.457077 7.444777 7.323658 6.168445 4.938067 47 H 6.777594 7.933572 8.086906 7.122867 5.810661 48 H 7.837588 8.941639 8.944130 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481403 7.248880 7.254953 33 H 3.143347 3.631252 4.037480 4.053789 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034482 4.986286 5.041556 4.089583 36 H 7.308628 8.323803 9.604950 10.027238 9.208449 37 H 8.336674 9.153056 10.518467 11.155154 10.503830 38 H 10.057364 10.647600 12.031177 12.851063 12.375863 39 H 8.167585 8.218642 9.506700 10.631983 10.600610 40 H 5.917587 6.159558 7.500015 8.501784 8.334672 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957170 4.024980 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650643 4.732862 5.439517 5.223030 47 H 4.010416 4.727008 5.639302 5.963912 5.412876 48 H 2.673591 3.195734 3.931867 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953894 4.925411 0.000000 35 H 2.823180 7.125533 4.807307 3.501508 0.000000 36 H 7.853490 8.734444 8.586596 5.257771 5.208229 37 H 9.127855 8.318758 9.264418 5.652919 6.806470 38 H 11.028366 9.047189 10.877908 7.035124 8.933801 39 H 9.452451 7.325349 9.465567 5.024973 8.083098 40 H 7.139341 6.424805 7.563088 2.775596 5.630852 41 H 3.363095 5.297696 4.176866 3.177366 4.518861 42 H 3.383894 8.033409 4.818169 6.932242 6.048320 43 H 2.131928 8.044218 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700324 3.637925 2.575058 45 H 4.093895 4.587230 3.794582 2.552579 3.023261 46 H 4.244818 7.389567 6.232602 2.674061 3.059627 47 H 4.434444 8.579521 6.846442 3.908774 2.518378 48 H 3.076383 7.890698 5.746283 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280799 4.949933 4.294680 0.000000 40 H 4.741754 4.290300 4.949956 2.472308 0.000000 41 H 8.230453 8.829106 10.120239 7.382043 5.480855 42 H 11.088652 12.237536 13.922626 11.609455 9.521011 43 H 9.711310 11.140021 13.116338 11.557244 9.248380 44 H 6.064011 7.097124 9.046823 8.298524 6.114125 45 H 4.854888 5.511940 7.326712 6.668248 4.602309 46 H 5.806267 6.889202 8.469992 6.394382 4.056876 47 H 5.354076 6.961445 8.863531 7.541202 5.151356 48 H 6.693221 8.111948 9.929908 8.103395 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763876 4.403372 47 H 4.895421 6.878317 5.991854 4.922465 4.823800 48 H 3.557344 5.139907 4.555421 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939049293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000042 -0.000000 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2653 15. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000487 -0.000000536 2 9 0.000000161 0.000000084 -0.000000008 3 9 0.000000615 0.000000847 0.000000345 4 8 0.000000106 0.000000154 0.000000102 5 7 -0.000000380 0.000000369 0.000000846 6 7 -0.000000273 -0.000000048 0.000000017 7 7 -0.000000207 0.000000616 0.000001021 8 7 -0.000000048 -0.000000185 -0.000000116 9 7 -0.000000321 -0.000000521 0.000000019 10 6 -0.000000312 0.000000249 0.000000871 11 6 -0.000000142 -0.000000344 0.000000232 12 6 -0.000000109 0.000000127 0.000000266 13 6 0.000000088 0.000000222 -0.000000069 14 6 0.000000161 0.000000040 -0.000000252 15 6 0.000000415 0.000000096 -0.000000359 16 6 0.000000075 -0.000000283 -0.000000308 17 6 -0.000000162 -0.000000641 -0.000000444 18 6 -0.000000093 -0.000000318 -0.000000388 19 6 -0.000000658 -0.000000230 -0.000000421 20 6 -0.000000204 -0.000000422 -0.000000307 21 6 -0.000000325 -0.000000574 -0.000000318 22 6 -0.000000142 -0.000000667 -0.000000303 23 6 -0.000000291 -0.000000455 -0.000000152 24 6 -0.000000223 -0.000000304 0.000000073 25 6 -0.000000133 -0.000000278 -0.000000104 26 6 0.000000239 0.000000293 0.000000075 27 6 0.000000291 0.000000497 0.000000248 28 6 0.000000489 0.000000626 0.000000285 29 6 0.000000509 0.000000659 0.000000223 30 6 0.000000331 0.000000441 0.000000161 31 6 0.000000227 0.000000235 0.000000160 32 1 -0.000000390 0.000000297 0.000000859 33 1 -0.000000150 0.000000302 0.000000483 34 1 0.000000087 0.000000074 0.000000020 35 1 0.000000132 -0.000000063 -0.000000296 36 1 -0.000000299 -0.000000716 -0.000000544 37 1 -0.000000457 -0.000000648 -0.000000376 38 1 -0.000000529 -0.000000685 -0.000000332 39 1 -0.000000144 -0.000000123 -0.000000057 40 1 -0.000000006 -0.000000122 -0.000000175 41 1 0.000000358 0.000000516 0.000000200 42 1 0.000000581 0.000000780 0.000000269 43 1 0.000000350 0.000000429 0.000000104 44 1 -0.000000177 -0.000000030 0.000000110 45 1 -0.000000235 -0.000000167 0.000000089 46 1 0.000000411 0.000000152 -0.000000336 47 1 0.000000405 -0.000000023 -0.000000550 48 1 0.000000489 0.000000230 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 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 0.000000354 RMS 0.000000081 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= 4.09D-11 DEPred=-2.48D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.63236210D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37005 0.62995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.632245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928233 6.666787 2 9 0 -2.010744 10.807681 2.820760 3 9 0 2.349017 9.406364 -0.071948 4 8 0 1.087310 8.425773 4.448298 5 7 0 1.127529 11.186772 5.096728 6 7 0 2.119153 10.907673 5.972518 7 7 0 2.735343 12.581985 4.589420 8 7 0 -0.487347 7.382552 6.488938 9 7 0 3.761474 4.252742 11.999759 10 6 0 3.055877 11.767496 5.628277 11 6 0 1.517487 12.184083 4.282647 12 6 0 -0.104808 10.428550 5.106726 13 6 0 -0.056367 9.192571 4.169299 14 6 0 -1.346835 8.332253 4.367482 15 6 0 -1.354423 7.107843 3.441621 16 6 0 -1.471174 7.876918 5.798357 17 6 0 -2.190567 7.235620 8.031518 18 6 0 -0.870980 7.018641 7.765206 19 6 0 2.981977 4.723813 11.286250 20 6 0 0.123614 6.437372 8.684351 21 6 0 -0.112466 6.380364 10.061753 22 6 0 0.818397 5.817843 10.916927 23 6 0 2.013417 5.306424 10.402801 24 6 0 2.264308 5.366674 9.029857 25 6 0 1.324670 5.928372 8.182147 26 6 0 0.058720 9.653790 2.719805 27 6 0 1.168858 9.310352 1.952775 28 6 0 1.266859 9.753461 0.645389 29 6 0 0.295526 10.538321 0.050611 30 6 0 -0.817126 10.888811 0.804696 31 6 0 -0.912047 10.444212 2.109791 32 1 0 4.002393 11.814544 6.147895 33 1 0 0.888649 12.583464 3.500061 34 1 0 0.945319 8.005934 5.317357 35 1 0 -2.208104 8.961262 4.132523 36 1 0 -2.740511 7.011514 8.932595 37 1 0 -1.024834 6.794637 10.475513 38 1 0 0.629638 5.779482 11.983394 39 1 0 3.192161 4.971413 8.633055 40 1 0 1.514409 5.970795 7.116912 41 1 0 1.950853 8.701017 2.384538 42 1 0 0.412445 10.864238 -0.975666 43 1 0 -1.611962 11.500808 0.395486 44 1 0 -0.927139 11.085602 4.823352 45 1 0 -0.254347 10.104957 6.136240 46 1 0 -0.464711 6.500676 3.615407 47 1 0 -2.238547 6.494279 3.627259 48 1 0 -1.365817 7.414831 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794380 0.000000 5 N 5.468539 3.895190 5.601527 2.836405 0.000000 6 N 5.941238 5.196117 6.232363 3.089948 1.352118 7 N 7.652997 5.366718 5.653510 4.473256 2.188389 8 N 2.551934 5.244785 7.428728 2.780660 4.360981 9 N 9.344257 12.670428 13.201552 9.032713 10.132633 10 C 7.223345 5.871461 6.210247 4.053976 2.082861 11 C 6.630911 4.059559 5.231603 3.786474 1.345149 12 C 4.113039 3.000329 5.821064 2.421939 1.446947 13 C 4.043269 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701007 3.808547 5.598557 2.951678 5.053427 16 C 1.736377 4.212670 7.168929 2.944443 4.266224 17 C 1.719250 6.320123 9.538664 5.000041 5.935853 18 C 2.540900 6.332728 8.802874 4.100830 5.337427 19 C 8.190255 11.558773 12.301853 8.003241 9.138873 20 C 3.985957 7.618188 9.510001 4.777719 6.036198 21 C 4.702077 8.696930 10.858522 6.093772 7.020728 22 C 6.074454 9.922220 11.660861 6.979741 7.924372 23 C 6.760552 10.195344 11.253555 6.785582 7.969799 24 C 6.291625 9.296962 9.958370 5.633302 7.115849 25 C 4.977299 7.979794 9.015309 4.498331 6.099954 26 C 5.268114 2.371569 3.619470 2.356631 3.023599 27 C 6.426091 3.620120 2.345527 2.648917 3.661571 28 C 7.587672 4.072628 1.343918 4.032010 4.678484 29 C 7.827868 3.614576 2.348014 4.942613 5.155193 30 C 6.912367 2.344316 3.604249 4.792626 4.721441 31 C 5.598894 1.358205 4.058528 3.679693 3.692298 32 H 8.002587 6.945605 6.871640 4.782270 3.124723 33 H 6.827785 3.467180 4.998589 4.269076 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193682 35 H 2.841847 2.273529 6.216353 3.353538 4.124201 36 H 2.455348 7.231734 10.616986 6.063107 6.863555 37 H 4.426094 8.698953 11.377738 6.591592 7.270133 38 H 6.772663 10.779994 12.705976 7.999375 8.769997 39 H 7.115431 9.742434 9.805956 5.820240 7.443050 40 H 4.917228 7.367435 8.011206 3.651141 5.606891 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859716 4.504208 2.586969 5.985059 6.122854 43 H 7.344889 2.553704 4.504946 5.759096 5.450239 44 H 4.190045 2.293865 6.125113 3.357583 2.075243 45 H 3.523578 3.817220 6.768097 2.732920 2.039727 46 H 4.200583 4.644564 5.473269 2.609306 5.166143 47 H 3.440306 4.394061 6.573440 3.932697 5.958968 48 H 4.593691 3.479808 4.883600 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414410 6.405310 0.000000 9 N 9.127593 11.195639 7.630029 0.000000 10 C 1.317288 1.358439 5.702886 9.877508 0.000000 11 C 2.201565 1.317425 5.651706 11.291389 2.085883 12 C 2.434165 3.601575 3.366741 10.030087 3.471991 13 C 3.305460 4.411153 2.973657 10.014685 4.294755 14 C 4.606735 5.896919 2.478150 10.049322 5.724891 15 C 5.736714 6.928915 3.180161 10.371389 6.778243 16 C 4.701729 6.426038 1.299698 8.886655 5.971575 17 C 6.024711 8.043397 2.302629 7.750567 7.337482 18 C 5.222950 7.351325 1.381473 6.858663 6.522139 19 C 8.198801 10.327595 6.489939 1.156987 9.035020 20 C 5.596411 7.832360 2.467079 5.385031 6.807935 21 C 6.496037 8.747374 3.729602 4.825977 7.662591 22 C 7.214258 9.458628 4.874462 3.504820 8.268888 23 C 7.142309 9.340790 5.087480 2.591568 8.101127 24 C 6.330171 8.485285 4.253427 3.507516 7.291629 25 C 5.505188 7.692089 2.874892 4.829069 6.604142 26 C 4.049414 4.385669 4.434306 11.357783 4.680803 27 C 4.428638 4.484345 5.199634 11.543091 4.807048 28 C 5.516967 5.070737 6.545648 12.860899 5.664459 29 C 6.207336 5.543470 7.212754 13.939276 6.343561 30 C 5.943776 5.459946 6.686793 13.796028 6.248133 31 C 4.931900 4.901234 5.360136 12.569310 5.465826 32 H 2.097562 2.150169 6.317961 9.564685 1.080791 33 H 3.230396 2.144058 6.154367 12.243321 3.145152 34 H 3.198002 4.967325 1.952880 8.165272 4.324405 35 H 5.089131 6.144596 3.317532 10.940723 6.149937 36 H 6.896263 8.937465 3.344529 7.700268 8.193656 37 H 6.861390 9.070744 4.065380 5.629680 8.054640 38 H 8.040375 10.265422 5.831513 3.484193 9.062586 39 H 6.593102 8.630207 4.893834 3.489312 7.431959 40 H 5.103736 7.182389 2.528723 5.642978 6.180121 41 H 4.215597 4.531979 4.952702 10.747928 4.598501 42 H 7.154859 6.270303 8.285654 14.942875 7.170472 43 H 6.736194 6.136537 7.440090 14.699232 7.017260 44 H 3.260696 3.963289 4.084136 10.962294 4.120352 45 H 2.510908 4.179301 2.755027 9.206307 3.738936 46 H 5.626185 6.940559 3.005894 9.654595 6.647224 47 H 6.630826 7.919943 3.470582 10.541513 7.735750 48 H 6.094852 6.952459 4.187745 11.337945 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975925 2.527142 1.506716 2.481795 17 C 7.231250 4.806204 4.827132 3.916586 4.667184 18 C 6.671941 4.391129 4.280201 3.673765 4.351443 19 C 10.336867 8.958727 8.936013 8.923497 9.275029 20 C 7.371742 5.364800 5.292373 4.938437 5.488200 21 C 8.350927 6.398450 6.529370 6.144776 6.774794 22 C 9.221248 7.474581 7.595031 7.342052 7.890846 23 C 9.219784 7.666255 7.631690 7.541353 7.940118 24 C 8.340912 6.828342 6.606666 6.600966 6.881515 25 C 7.374090 5.634999 5.353990 5.240921 5.571470 26 C 3.312531 2.514833 1.525451 2.537102 2.999974 27 C 3.715936 3.580502 2.535355 3.621629 3.665332 28 C 4.381825 4.716009 3.805715 4.764998 4.657181 29 C 4.702324 5.073126 4.347236 5.118541 5.097987 30 C 4.384551 4.384825 3.844026 4.417015 4.640882 31 C 3.694739 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221411 6.626498 7.627086 33 H 1.080455 2.865656 3.583168 4.880840 5.917535 34 H 4.342227 2.648811 1.931196 2.502542 3.100607 35 H 4.928402 2.743330 2.164446 1.092082 2.154363 36 H 8.155246 5.767178 5.886478 4.952468 5.664036 37 H 8.594249 6.547949 6.815889 6.306821 7.048571 38 H 10.055282 8.333175 8.554523 8.271953 8.869212 39 H 8.587968 7.285969 6.949549 7.077630 7.224039 40 H 6.829203 5.151144 4.640646 4.617636 4.799045 41 H 3.990285 3.823665 2.730554 3.865591 3.818439 42 H 5.532898 6.119874 5.430001 6.168893 6.061745 43 H 5.036897 5.061327 4.689296 5.087905 5.351954 44 H 2.734085 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177270 2.732127 4.177779 46 H 6.056025 4.216842 2.778460 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158850 3.753462 2.486646 3.719285 1.397793 26 C 3.869797 6.254689 5.767533 10.306992 6.776826 27 C 4.879856 7.248542 6.572460 10.556395 7.393285 28 C 6.129544 8.535116 7.920947 11.893986 8.770882 29 C 6.575779 8.987957 8.559431 12.933101 9.559749 30 C 5.868213 8.213348 7.964284 12.739833 9.098860 31 C 4.528701 6.855401 6.612106 11.493206 7.768668 32 H 6.751816 7.928893 7.026106 8.816032 7.098770 33 H 5.744780 7.656050 7.228763 11.259701 8.076917 34 H 2.467274 4.218274 3.204007 7.109710 3.804240 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645479 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.672999 3.401125 40 H 3.779629 4.020340 2.684837 4.592614 2.146828 41 H 4.903423 7.154517 6.304341 9.804175 6.939059 42 H 7.639337 10.053451 9.635281 13.952128 10.629981 43 H 6.507181 8.765591 8.657462 13.625002 9.866909 44 H 3.397390 5.168262 5.019744 9.875353 6.133306 45 H 2.561053 3.946406 3.543884 8.121152 4.481842 46 H 2.769888 4.797995 4.201688 8.595274 5.103365 47 H 2.685930 4.466474 4.389511 9.436555 5.581866 48 H 3.436698 5.699855 5.407990 10.257104 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082093 9.041507 7.941079 6.731905 27 C 8.716774 9.626861 9.388698 8.175432 7.089932 28 C 10.096942 11.008847 10.748980 9.515151 8.452063 29 C 10.847951 11.858884 11.725687 10.547459 9.403863 30 C 10.320647 11.430086 11.458561 10.375090 9.144398 31 C 8.965930 10.097692 10.184754 9.151936 7.891085 32 H 7.860068 8.297104 8.025950 7.273354 6.779041 33 H 9.084959 10.039346 10.092979 9.195278 8.148760 34 H 5.125494 6.013239 5.855760 4.742160 3.559100 35 H 6.797684 8.066532 8.396158 7.543700 6.170768 36 H 2.929158 4.245969 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281446 9.077269 8.707451 7.441529 6.456929 42 H 11.924985 12.925350 12.764086 11.565599 10.443201 43 H 11.041022 12.202601 12.315036 11.278538 10.015385 44 H 7.088287 8.241835 8.554298 7.783711 6.553561 45 H 5.413167 6.510384 6.809714 6.096553 4.911506 46 H 6.457084 7.444785 7.323665 6.168450 4.938070 47 H 6.777604 7.933583 8.086913 7.122869 5.810661 48 H 7.837592 8.941644 8.944135 7.835864 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654487 5.647914 6.481419 7.248895 7.254965 33 H 3.143338 3.631236 4.037464 4.053778 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308630 8.323803 9.604950 10.027239 9.208451 37 H 8.336657 9.153041 10.518452 11.155138 10.503813 38 H 10.057351 10.647587 12.031165 12.851050 12.375850 39 H 8.167597 8.218654 9.506713 10.631995 10.600622 40 H 5.917603 6.159574 7.500030 8.501798 8.334686 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903428 4.957165 4.024975 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319369 3.650640 4.732859 5.439514 5.223028 47 H 4.010414 4.727005 5.639299 5.963910 5.412874 48 H 2.673588 3.195731 3.931863 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506599 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953889 4.925399 0.000000 35 H 2.823180 7.125533 4.807310 3.501509 0.000000 36 H 7.853493 8.734438 8.586609 5.257771 5.208231 37 H 9.127838 8.318699 9.264386 5.652903 6.806461 38 H 11.028352 9.047127 10.877876 7.035112 8.933795 39 H 9.452462 7.325363 9.465575 5.024985 8.083103 40 H 7.139356 6.424832 7.563106 2.775617 5.630859 41 H 3.363095 5.297709 4.176848 3.177367 4.518860 42 H 3.383894 8.033426 4.818158 6.932242 6.048320 43 H 2.131928 8.044229 4.130809 6.555810 4.557425 44 H 2.788373 5.156168 2.700329 3.637925 2.575060 45 H 4.093893 4.587228 3.794585 2.552580 3.023258 46 H 4.244817 7.389568 6.232592 2.674064 3.059627 47 H 4.434443 8.579521 6.846438 3.908777 2.518378 48 H 3.076380 7.890702 5.746274 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829092 10.120228 7.382056 5.480872 42 H 11.088653 12.237520 13.922613 11.609467 9.521025 43 H 9.711313 11.140004 13.116324 11.557255 9.248394 44 H 6.064024 7.097101 9.046804 8.298541 6.114149 45 H 4.854895 5.511910 7.326689 6.668266 4.602337 46 H 5.806265 6.889209 8.470002 6.394384 4.056874 47 H 5.354072 6.961458 8.863544 7.541201 5.151349 48 H 6.693219 8.111951 9.929913 8.103399 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462835 5.955845 4.499708 0.000000 45 H 4.572660 7.183336 6.061994 1.771437 0.000000 46 H 3.491631 6.394374 6.056847 4.763877 4.403374 47 H 4.895418 6.878315 5.991853 4.922467 4.823799 48 H 3.557341 5.139904 4.555419 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940976499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000025 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3631 725. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000064 -0.000000426 -0.000000450 2 9 0.000000081 0.000000101 -0.000000016 3 9 0.000000601 0.000000842 0.000000360 4 8 0.000000180 0.000000198 0.000000086 5 7 -0.000000247 0.000000246 0.000000253 6 7 -0.000000148 -0.000000001 0.000000694 7 7 -0.000000464 0.000000240 0.000000715 8 7 -0.000000053 -0.000000209 -0.000000374 9 7 -0.000000436 -0.000000450 -0.000000107 10 6 -0.000000288 0.000000279 0.000000701 11 6 -0.000000113 0.000000396 0.000000571 12 6 -0.000000200 -0.000000089 0.000000123 13 6 0.000000063 0.000000057 0.000000089 14 6 0.000000158 -0.000000006 -0.000000202 15 6 0.000000355 0.000000066 -0.000000385 16 6 0.000000024 -0.000000219 -0.000000292 17 6 -0.000000260 -0.000000497 -0.000000465 18 6 -0.000000173 -0.000000400 -0.000000295 19 6 -0.000000333 -0.000000457 -0.000000094 20 6 -0.000000207 -0.000000400 -0.000000237 21 6 -0.000000379 -0.000000629 -0.000000244 22 6 -0.000000497 -0.000000603 -0.000000281 23 6 -0.000000297 -0.000000446 -0.000000140 24 6 -0.000000121 -0.000000230 -0.000000145 25 6 -0.000000030 -0.000000208 -0.000000232 26 6 0.000000220 0.000000303 0.000000120 27 6 0.000000417 0.000000484 0.000000165 28 6 0.000000456 0.000000697 0.000000241 29 6 0.000000470 0.000000622 0.000000246 30 6 0.000000380 0.000000436 0.000000128 31 6 0.000000245 0.000000324 0.000000003 32 1 -0.000000394 0.000000247 0.000000850 33 1 -0.000000104 0.000000270 0.000000632 34 1 0.000000064 0.000000084 -0.000000004 35 1 0.000000123 -0.000000086 -0.000000246 36 1 -0.000000281 -0.000000680 -0.000000566 37 1 -0.000000456 -0.000000749 -0.000000376 38 1 -0.000000566 -0.000000769 -0.000000291 39 1 -0.000000033 -0.000000094 -0.000000077 40 1 0.000000053 -0.000000063 -0.000000160 41 1 0.000000372 0.000000517 0.000000238 42 1 0.000000577 0.000000764 0.000000306 43 1 0.000000350 0.000000408 0.000000121 44 1 -0.000000154 -0.000000039 0.000000162 45 1 -0.000000231 -0.000000140 0.000000133 46 1 0.000000426 0.000000143 -0.000000339 47 1 0.000000427 -0.000000022 -0.000000564 48 1 0.000000483 0.000000189 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 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 0.000000211 RMS 0.000000041 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= -1.91D-11 DEPred=-3.63D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.80800317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.64708 0.35292 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 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 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0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.632172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928242 6.666790 2 9 0 -2.010744 10.807680 2.820759 3 9 0 2.349018 9.406362 -0.071948 4 8 0 1.087311 8.425773 4.448298 5 7 0 1.127529 11.186774 5.096726 6 7 0 2.119156 10.907676 5.972512 7 7 0 2.735338 12.581991 4.589415 8 7 0 -0.487347 7.382552 6.488938 9 7 0 3.761471 4.252734 11.999757 10 6 0 3.055877 11.767502 5.628269 11 6 0 1.517482 12.184088 4.282646 12 6 0 -0.104807 10.428550 5.106726 13 6 0 -0.056366 9.192571 4.169299 14 6 0 -1.346834 8.332253 4.367483 15 6 0 -1.354422 7.107842 3.441624 16 6 0 -1.471173 7.876920 5.798358 17 6 0 -2.190565 7.235627 8.031521 18 6 0 -0.870980 7.018643 7.765208 19 6 0 2.981974 4.723806 11.286249 20 6 0 0.123613 6.437371 8.684352 21 6 0 -0.112469 6.380356 10.061754 22 6 0 0.818393 5.817833 10.916927 23 6 0 2.013415 5.306419 10.402801 24 6 0 2.264309 5.366677 9.029858 25 6 0 1.324672 5.928377 8.182149 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168860 9.310351 1.952776 28 6 0 1.266860 9.753459 0.645389 29 6 0 0.295527 10.538319 0.050611 30 6 0 -0.817125 10.888809 0.804696 31 6 0 -0.912046 10.444211 2.109790 32 1 0 4.002396 11.814550 6.147884 33 1 0 0.888640 12.583470 3.500063 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208103 8.961262 4.132523 36 1 0 -2.740509 7.011525 8.932599 37 1 0 -1.024839 6.794624 10.475513 38 1 0 0.629631 5.779466 11.983393 39 1 0 3.192164 4.971420 8.633056 40 1 0 1.514413 5.970806 7.116914 41 1 0 1.950854 8.701017 2.384539 42 1 0 0.412445 10.864234 -0.975666 43 1 0 -1.611961 11.500805 0.395485 44 1 0 -0.927140 11.085601 4.823354 45 1 0 -0.254343 10.104957 6.136241 46 1 0 -0.464710 6.500675 3.615410 47 1 0 -2.238546 6.494278 3.627262 48 1 0 -1.365816 7.414829 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233238 4.794380 0.000000 5 N 5.468535 3.895188 5.601526 2.836406 0.000000 6 N 5.941237 5.196116 6.232357 3.089947 1.352118 7 N 7.652993 5.366714 5.653510 4.473260 2.188389 8 N 2.551934 5.244786 7.428729 2.780661 4.360985 9 N 9.344258 12.670430 13.201552 9.032714 10.132641 10 C 7.223343 5.871458 6.210242 4.053977 2.082861 11 C 6.630906 4.059555 5.231606 3.786479 1.345149 12 C 4.113034 3.000330 5.821064 2.421939 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701010 3.808548 5.598558 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320121 9.538664 5.000041 5.935851 18 C 2.540900 6.332728 8.802875 4.100831 5.337430 19 C 8.190255 11.558775 12.301854 8.003242 9.138880 20 C 3.985957 7.618189 9.510002 4.777720 6.036202 21 C 4.702077 8.696933 10.858524 6.093775 7.020738 22 C 6.074454 9.922224 11.660863 6.979744 7.924383 23 C 6.760552 10.195346 11.253556 6.785583 7.969805 24 C 6.291626 9.296961 9.958368 5.633301 7.115850 25 C 4.977300 7.979793 9.015308 4.498329 6.099954 26 C 5.268113 2.371569 3.619470 2.356631 3.023598 27 C 6.426090 3.620120 2.345527 2.648917 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827867 3.614576 2.348014 4.942613 5.155191 30 C 6.912366 2.344316 3.604249 4.792626 4.721439 31 C 5.598893 1.358205 4.058528 3.679693 3.692296 32 H 8.002587 6.945602 6.871633 4.782271 3.124723 33 H 6.827777 3.467176 4.998598 4.269082 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193685 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231731 10.616986 6.063107 6.863552 37 H 4.426094 8.698959 11.377743 6.591597 7.270146 38 H 6.772663 10.779999 12.705980 7.999379 8.770010 39 H 7.115432 9.742432 9.805953 5.820237 7.443049 40 H 4.917229 7.367430 8.011202 3.651136 5.606886 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859715 4.504208 2.586969 5.985059 6.122852 43 H 7.344887 2.553704 4.504946 5.759096 5.450237 44 H 4.190037 2.293866 6.125115 3.357583 2.075242 45 H 3.523574 3.817221 6.768096 2.732919 2.039728 46 H 4.200585 4.644565 5.473271 2.609306 5.166144 47 H 3.440310 4.394061 6.573441 3.932697 5.958968 48 H 4.593693 3.479809 4.883600 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405315 0.000000 9 N 9.127603 11.195653 7.630029 0.000000 10 C 1.317288 1.358439 5.702892 9.877523 0.000000 11 C 2.201565 1.317425 5.651710 11.291399 2.085883 12 C 2.434165 3.601575 3.366742 10.030089 3.471991 13 C 3.305459 4.411154 2.973658 10.014686 4.294755 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928916 3.180159 10.371386 6.778244 16 C 4.701731 6.426039 1.299698 8.886655 5.971577 17 C 6.024712 8.043396 2.302629 7.750567 7.337483 18 C 5.222955 7.351329 1.381473 6.858664 6.522145 19 C 8.198811 10.327608 6.489939 1.156987 9.035034 20 C 5.596418 7.832367 2.467079 5.385031 6.807944 21 C 6.496051 8.747387 3.729603 4.825976 7.662607 22 C 7.214272 9.458643 4.874463 3.504820 8.268905 23 C 7.142319 9.340801 5.087481 2.591568 8.101139 24 C 6.330174 8.485291 4.253426 3.507516 7.291635 25 C 5.505190 7.692093 2.874891 4.829069 6.604146 26 C 4.049411 4.385668 4.434307 11.357785 4.680800 27 C 4.428633 4.484345 5.199635 11.543092 4.807045 28 C 5.516962 5.070736 6.545649 12.860900 5.664455 29 C 6.207332 5.543467 7.212754 13.939277 6.343556 30 C 5.943773 5.459942 6.686794 13.796030 6.248129 31 C 4.931897 4.901230 5.360136 12.569312 5.465822 32 H 2.097562 2.150169 6.317968 9.564703 1.080791 33 H 3.230396 2.144058 6.154370 12.243330 3.145152 34 H 3.198004 4.967330 1.952881 8.165273 4.324409 35 H 5.089132 6.144594 3.317532 10.940724 6.149937 36 H 6.896264 8.937463 3.344529 7.700269 8.193656 37 H 6.861408 9.070761 4.065382 5.629680 8.054659 38 H 8.040393 10.265440 5.831514 3.484193 9.062607 39 H 6.593101 8.630210 4.893833 3.489312 7.431961 40 H 5.103730 7.182387 2.528720 5.642978 6.180118 41 H 4.215592 4.531981 4.952703 10.747929 4.598498 42 H 7.154854 6.270299 8.285654 14.942876 7.170466 43 H 6.736191 6.136532 7.440090 14.699233 7.017255 44 H 3.260697 3.963288 4.084136 10.962295 4.120352 45 H 2.510909 4.179301 2.755028 9.206308 3.738937 46 H 5.626185 6.940562 3.005892 9.654591 6.647225 47 H 6.630826 7.919944 3.470579 10.541509 7.735751 48 H 6.094851 6.952460 4.187743 11.337942 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231248 4.806201 4.827131 3.916586 4.667186 18 C 6.671943 4.391129 4.280201 3.673765 4.351443 19 C 10.336877 8.958729 8.936014 8.923497 9.275026 20 C 7.371747 5.364801 5.292374 4.938437 5.488198 21 C 8.350937 6.398456 6.529374 6.144777 6.774792 22 C 9.221259 7.474587 7.595034 7.342053 7.890843 23 C 9.219793 7.666257 7.631691 7.541353 7.940116 24 C 8.340916 6.828340 6.606665 6.600965 6.881513 25 C 7.374091 5.634997 5.353988 5.240920 5.571468 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715939 3.580502 2.535355 3.621629 3.665333 28 C 4.381827 4.716009 3.805715 4.764998 4.657182 29 C 4.702324 5.073127 4.347236 5.118541 5.097987 30 C 4.384549 4.384826 3.844026 4.417015 4.640882 31 C 3.694737 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221410 6.626499 7.627086 33 H 1.080455 2.865655 3.583170 4.880841 5.917537 34 H 4.342232 2.648812 1.931196 2.502542 3.100606 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155242 5.767174 5.886477 4.952468 5.664038 37 H 8.594261 6.547958 6.815895 6.306823 7.048569 38 H 10.055296 8.333183 8.554528 8.271954 8.869210 39 H 8.587970 7.285965 6.949546 7.077628 7.224037 40 H 6.829200 5.151137 4.640641 4.617634 4.799044 41 H 3.990289 3.823665 2.730554 3.865592 3.818440 42 H 5.532898 6.119874 5.430001 6.168893 6.061745 43 H 5.036894 5.061327 4.689296 5.087905 5.351955 44 H 2.734084 1.090068 2.183941 2.822213 4.232531 45 H 3.301207 1.089483 2.177270 2.732128 4.177779 46 H 6.056028 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453493 2.418334 25 C 4.158849 3.753463 2.486646 3.719285 1.397793 26 C 3.869797 6.254688 5.767533 10.306993 6.776827 27 C 4.879856 7.248542 6.572461 10.556396 7.393286 28 C 6.129544 8.535116 7.920947 11.893987 8.770883 29 C 6.575779 8.987956 8.559432 12.933102 9.559750 30 C 5.868212 8.213347 7.964284 12.739834 9.098861 31 C 4.528701 6.855400 6.612106 11.493208 7.768669 32 H 6.751819 7.928896 7.026113 8.816048 7.098780 33 H 5.744779 7.656045 7.228764 11.259710 8.076921 34 H 2.467274 4.218274 3.204007 7.109711 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821448 2.743447 2.723896 4.582590 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779628 4.020342 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804176 6.939059 42 H 7.639337 10.053451 9.635281 13.952129 10.629981 43 H 6.507181 8.765590 8.657462 13.625003 9.866909 44 H 3.397387 5.168257 5.019742 9.875355 6.133305 45 H 2.561052 3.946403 3.543884 8.121153 4.481842 46 H 2.769888 4.797997 4.201687 8.595270 5.103363 47 H 2.685930 4.466475 4.389510 9.436551 5.581864 48 H 3.436698 5.699856 5.407990 10.257102 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040453 9.082096 9.041509 7.941078 6.731903 27 C 8.716777 9.626864 9.388699 8.175430 7.089930 28 C 10.096945 11.008850 10.748981 9.515150 8.452061 29 C 10.847954 11.858887 11.725688 10.547457 9.403861 30 C 10.320650 11.430089 11.458562 10.375089 9.144396 31 C 8.965933 10.097695 10.184756 9.151935 7.891083 32 H 7.860087 8.297124 8.025966 7.273362 6.779046 33 H 9.084967 10.039355 10.092986 9.195281 8.148761 34 H 5.125497 6.013242 5.855761 4.742159 3.559098 35 H 6.797686 8.066534 8.396158 7.543699 6.170766 36 H 2.929156 4.245968 5.260102 5.269078 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281449 9.077272 8.707452 7.441528 6.456927 42 H 11.924988 12.925353 12.764087 11.565598 10.443200 43 H 11.041025 12.202604 12.315037 11.278537 10.015383 44 H 7.088290 8.241839 8.554299 7.783708 6.553558 45 H 5.413173 6.510389 6.809716 6.096550 4.911502 46 H 6.457082 7.444782 7.323662 6.168447 4.938068 47 H 6.777601 7.933579 8.086910 7.122867 5.810660 48 H 7.837591 8.941642 8.944133 7.835862 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481412 7.248889 7.254960 33 H 3.143342 3.631244 4.037471 4.053782 3.611996 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604950 10.027238 9.208450 37 H 8.336662 9.153046 10.518457 11.155143 10.503818 38 H 10.057355 10.647591 12.031169 12.851055 12.375854 39 H 8.167594 8.218651 9.506710 10.631991 10.600619 40 H 5.917599 6.159569 7.500026 8.501794 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418166 46 H 3.319370 3.650641 4.732860 5.439515 5.223029 47 H 4.010415 4.727006 5.639299 5.963910 5.412875 48 H 2.673589 3.195732 3.931864 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953893 4.925405 0.000000 35 H 2.823180 7.125534 4.807308 3.501508 0.000000 36 H 7.853491 8.734441 8.586602 5.257771 5.208230 37 H 9.127843 8.318721 9.264396 5.652908 6.806464 38 H 11.028356 9.047151 10.877888 7.035116 8.933797 39 H 9.452459 7.325366 9.465577 5.024982 8.083101 40 H 7.139352 6.424829 7.563103 2.775611 5.630857 41 H 3.363095 5.297705 4.176857 3.177367 4.518860 42 H 3.383894 8.033419 4.818162 6.932242 6.048320 43 H 2.131928 8.044223 4.130808 6.555810 4.557424 44 H 2.788375 5.156168 2.700327 3.637925 2.575059 45 H 4.093894 4.587229 3.794584 2.552580 3.023260 46 H 4.244817 7.389569 6.232596 2.674063 3.059627 47 H 4.434443 8.579522 6.846439 3.908776 2.518378 48 H 3.076381 7.890701 5.746277 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829096 10.120232 7.382053 5.480867 42 H 11.088652 12.237525 13.922617 11.609464 9.521021 43 H 9.711312 11.140010 13.116328 11.557252 9.248390 44 H 6.064017 7.097107 9.046810 8.298536 6.114142 45 H 4.854891 5.511919 7.326696 6.668261 4.602329 46 H 5.806267 6.889207 8.469998 6.394382 4.056874 47 H 5.354075 6.961454 8.863540 7.541200 5.151350 48 H 6.693221 8.111950 9.929911 8.103397 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499710 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491632 6.394375 6.056848 4.763876 4.403373 47 H 4.895419 6.878315 5.991853 4.922466 4.823799 48 H 3.557342 5.139905 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940002909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000023 -0.000000510 -0.000000470 2 9 0.000000082 0.000000107 -0.000000000 3 9 0.000000587 0.000000844 0.000000371 4 8 0.000000175 0.000000183 0.000000064 5 7 -0.000000380 0.000000323 0.000000166 6 7 -0.000000042 -0.000000047 0.000000889 7 7 -0.000000589 0.000000139 0.000000737 8 7 0.000000028 -0.000000088 -0.000000416 9 7 -0.000000421 -0.000000436 -0.000000090 10 6 -0.000000296 0.000000369 0.000000620 11 6 0.000000139 0.000000467 0.000000472 12 6 -0.000000301 -0.000000154 0.000000146 13 6 0.000000071 0.000000052 0.000000090 14 6 0.000000161 -0.000000001 -0.000000170 15 6 0.000000362 0.000000084 -0.000000372 16 6 -0.000000012 -0.000000200 -0.000000305 17 6 -0.000000337 -0.000000528 -0.000000484 18 6 -0.000000233 -0.000000396 -0.000000248 19 6 -0.000000398 -0.000000430 -0.000000165 20 6 -0.000000200 -0.000000409 -0.000000192 21 6 -0.000000360 -0.000000587 -0.000000193 22 6 -0.000000387 -0.000000577 -0.000000309 23 6 -0.000000303 -0.000000437 -0.000000107 24 6 -0.000000134 -0.000000286 -0.000000065 25 6 -0.000000019 -0.000000286 -0.000000258 26 6 0.000000206 0.000000315 0.000000148 27 6 0.000000434 0.000000467 0.000000141 28 6 0.000000444 0.000000702 0.000000207 29 6 0.000000475 0.000000628 0.000000276 30 6 0.000000402 0.000000431 0.000000126 31 6 0.000000227 0.000000333 -0.000000037 32 1 -0.000000422 0.000000240 0.000000861 33 1 -0.000000097 0.000000219 0.000000632 34 1 0.000000067 0.000000082 0.000000012 35 1 0.000000129 -0.000000085 -0.000000256 36 1 -0.000000274 -0.000000710 -0.000000571 37 1 -0.000000445 -0.000000708 -0.000000388 38 1 -0.000000547 -0.000000721 -0.000000302 39 1 -0.000000062 -0.000000128 -0.000000090 40 1 0.000000024 -0.000000103 -0.000000199 41 1 0.000000373 0.000000503 0.000000241 42 1 0.000000576 0.000000765 0.000000315 43 1 0.000000360 0.000000411 0.000000127 44 1 -0.000000154 -0.000000018 0.000000145 45 1 -0.000000226 -0.000000139 0.000000161 46 1 0.000000430 0.000000139 -0.000000340 47 1 0.000000425 -0.000000021 -0.000000564 48 1 0.000000484 0.000000201 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 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 0.000000370 RMS 0.000000052 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= -4.68D-11 DEPred=-6.63D-12 R= 7.06D+00 Trust test= 7.06D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.46456947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55468 0.44532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 -0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 -0.00000 0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 -0.00000 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2.06983 A73 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.13907 0.00000 -0.00000 0.00000 -0.00000 2.13907 A75 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 0.00000 -0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D2 3.11399 0.00000 -0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 0.00000 -0.00000 0.00000 -0.00000 1.23099 D6 -0.87997 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.200182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928239 6.666790 2 9 0 -2.010744 10.807680 2.820758 3 9 0 2.349019 9.406362 -0.071947 4 8 0 1.087311 8.425774 4.448299 5 7 0 1.127528 11.186775 5.096726 6 7 0 2.119155 10.907678 5.972515 7 7 0 2.735338 12.581990 4.589414 8 7 0 -0.487347 7.382552 6.488939 9 7 0 3.761472 4.252734 11.999757 10 6 0 3.055876 11.767503 5.628271 11 6 0 1.517483 12.184087 4.282644 12 6 0 -0.104808 10.428551 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346835 8.332254 4.367483 15 6 0 -1.354423 7.107842 3.441624 16 6 0 -1.471173 7.876920 5.798358 17 6 0 -2.190566 7.235625 8.031520 18 6 0 -0.870980 7.018642 7.765208 19 6 0 2.981975 4.723806 11.286249 20 6 0 0.123613 6.437371 8.684352 21 6 0 -0.112468 6.380358 10.061754 22 6 0 0.818395 5.817836 10.916927 23 6 0 2.013416 5.306419 10.402800 24 6 0 2.264308 5.366674 9.029857 25 6 0 1.324671 5.928374 8.182148 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168860 9.310351 1.952776 28 6 0 1.266860 9.753459 0.645390 29 6 0 0.295528 10.538319 0.050611 30 6 0 -0.817124 10.888809 0.804695 31 6 0 -0.912046 10.444211 2.109790 32 1 0 4.002394 11.814553 6.147887 33 1 0 0.888642 12.583466 3.500059 34 1 0 0.945319 8.005934 5.317358 35 1 0 -2.208103 8.961263 4.132524 36 1 0 -2.740510 7.011520 8.932598 37 1 0 -1.024836 6.794629 10.475514 38 1 0 0.629635 5.779471 11.983394 39 1 0 3.192162 4.971415 8.633055 40 1 0 1.514411 5.970801 7.116913 41 1 0 1.950854 8.701017 2.384540 42 1 0 0.412446 10.864234 -0.975666 43 1 0 -1.611961 11.500805 0.395485 44 1 0 -0.927140 11.085602 4.823353 45 1 0 -0.254344 10.104959 6.136241 46 1 0 -0.464710 6.500676 3.615409 47 1 0 -2.238547 6.494279 3.627262 48 1 0 -1.365817 7.414830 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468537 3.895188 5.601525 2.836406 0.000000 6 N 5.941239 5.196117 6.232359 3.089949 1.352118 7 N 7.652995 5.366714 5.653507 4.473258 2.188389 8 N 2.551933 5.244786 7.428728 2.780660 4.360985 9 N 9.344258 12.670430 13.201551 9.032714 10.132641 10 C 7.223345 5.871458 6.210243 4.053977 2.082861 11 C 6.630908 4.059555 5.231603 3.786477 1.345149 12 C 4.113036 3.000330 5.821064 2.421939 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701009 3.808547 5.598558 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320123 9.538664 5.000041 5.935853 18 C 2.540900 6.332728 8.802875 4.100830 5.337430 19 C 8.190255 11.558775 12.301853 8.003242 9.138880 20 C 3.985957 7.618190 9.510001 4.777720 6.036203 21 C 4.702077 8.696933 10.858523 6.093773 7.020736 22 C 6.074454 9.922224 11.660862 6.979743 7.924381 23 C 6.760552 10.195347 11.253555 6.785583 7.969806 24 C 6.291626 9.296963 9.958368 5.633302 7.115853 25 C 4.977299 7.979794 9.015308 4.498330 6.099956 26 C 5.268114 2.371569 3.619470 2.356631 3.023598 27 C 6.426091 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827868 3.614576 2.348014 4.942613 5.155191 30 C 6.912367 2.344316 3.604249 4.792626 4.721439 31 C 5.598894 1.358205 4.058528 3.679693 3.692296 32 H 8.002588 6.945603 6.871635 4.782272 3.124723 33 H 6.827780 3.467176 4.998592 4.269079 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193685 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455348 7.231733 10.616986 6.063107 6.863555 37 H 4.426094 8.698958 11.377740 6.591594 7.270143 38 H 6.772663 10.779999 12.705977 7.999378 8.770007 39 H 7.115432 9.742434 9.805953 5.820239 7.443053 40 H 4.917229 7.367433 8.011202 3.651138 5.606890 41 H 6.571764 4.508057 2.586576 2.254011 3.769988 42 H 8.859716 4.504208 2.586969 5.985059 6.122852 43 H 7.344889 2.553704 4.504946 5.759096 5.450237 44 H 4.190040 2.293866 6.125114 3.357583 2.075243 45 H 3.523576 3.817221 6.768097 2.732919 2.039728 46 H 4.200584 4.644564 5.473270 2.609306 5.166144 47 H 3.440308 4.394061 6.573442 3.932697 5.958968 48 H 4.593692 3.479808 4.883601 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405314 0.000000 9 N 9.127603 11.195652 7.630029 0.000000 10 C 1.317289 1.358439 5.702891 9.877522 0.000000 11 C 2.201566 1.317425 5.651709 11.291398 2.085883 12 C 2.434166 3.601575 3.366742 10.030090 3.471991 13 C 3.305461 4.411153 2.973657 10.014686 4.294756 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736715 6.928915 3.180159 10.371387 6.778244 16 C 4.701732 6.426038 1.299698 8.886655 5.971578 17 C 6.024714 8.043398 2.302629 7.750567 7.337485 18 C 5.222955 7.351329 1.381473 6.858664 6.522145 19 C 8.198811 10.327607 6.489940 1.156987 9.035034 20 C 5.596418 7.832367 2.467080 5.385031 6.807944 21 C 6.496048 8.747385 3.729603 4.825976 7.662604 22 C 7.214270 9.458640 4.874463 3.504820 8.268902 23 C 7.142319 9.340801 5.087481 2.591568 8.101139 24 C 6.330177 8.485292 4.253427 3.507516 7.291637 25 C 5.505193 7.692095 2.874892 4.829069 6.604149 26 C 4.049413 4.385667 4.434307 11.357784 4.680801 27 C 4.428635 4.484344 5.199634 11.543091 4.807045 28 C 5.516964 5.070734 6.545648 12.860899 5.664455 29 C 6.207333 5.543465 7.212754 13.939277 6.343556 30 C 5.943774 5.459941 6.686793 13.796030 6.248129 31 C 4.931898 4.901230 5.360136 12.569312 5.465823 32 H 2.097562 2.150169 6.317968 9.564702 1.080791 33 H 3.230396 2.144058 6.154369 12.243329 3.145152 34 H 3.198005 4.967329 1.952880 8.165273 4.324409 35 H 5.089132 6.144594 3.317532 10.940724 6.149937 36 H 6.896266 8.937466 3.344529 7.700268 8.193658 37 H 6.861403 9.070757 4.065382 5.629680 8.054654 38 H 8.040388 10.265436 5.831514 3.484193 9.062602 39 H 6.593106 8.630213 4.893834 3.489312 7.431966 40 H 5.103736 7.182391 2.528721 5.642978 6.180123 41 H 4.215595 4.531979 4.952703 10.747928 4.598499 42 H 7.154855 6.270297 8.285654 14.942875 7.170467 43 H 6.736192 6.136531 7.440090 14.699233 7.017256 44 H 3.260697 3.963289 4.084136 10.962296 4.120352 45 H 2.510909 4.179301 2.755028 9.206309 3.738937 46 H 5.626187 6.940561 3.005893 9.654592 6.647226 47 H 6.630827 7.919943 3.470580 10.541510 7.735751 48 H 6.094852 6.952459 4.187744 11.337943 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975925 2.527142 1.506716 2.481795 17 C 7.231250 4.806203 4.827131 3.916586 4.667185 18 C 6.671943 4.391130 4.280201 3.673765 4.351443 19 C 10.336876 8.958730 8.936014 8.923497 9.275027 20 C 7.371747 5.364802 5.292374 4.938437 5.488199 21 C 8.350935 6.398455 6.529373 6.144777 6.774792 22 C 9.221258 7.474586 7.595033 7.342053 7.890844 23 C 9.219793 7.666258 7.631691 7.541353 7.940116 24 C 8.340917 6.828343 6.606666 6.600965 6.881514 25 C 7.374093 5.634999 5.353989 5.240920 5.571468 26 C 3.312530 2.514833 1.525451 2.537102 2.999974 27 C 3.715936 3.580502 2.535355 3.621630 3.665333 28 C 4.381824 4.716009 3.805715 4.764998 4.657181 29 C 4.702322 5.073127 4.347236 5.118541 5.097987 30 C 4.384548 4.384826 3.844026 4.417015 4.640882 31 C 3.694736 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221411 6.626499 7.627087 33 H 1.080455 2.865656 3.583168 4.880839 5.917534 34 H 4.342230 2.648811 1.931196 2.502542 3.100607 35 H 4.928400 2.743329 2.164446 1.092082 2.154363 36 H 8.155245 5.767176 5.886478 4.952468 5.664037 37 H 8.594258 6.547956 6.815893 6.306822 7.048570 38 H 10.055294 8.333181 8.554526 8.271954 8.869210 39 H 8.587972 7.285969 6.949547 7.077629 7.224037 40 H 6.829203 5.151141 4.640643 4.617635 4.799044 41 H 3.990286 3.823664 2.730554 3.865592 3.818440 42 H 5.532896 6.119874 5.430001 6.168893 6.061745 43 H 5.036893 5.061327 4.689296 5.087906 5.351954 44 H 2.734085 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089484 2.177270 2.732128 4.177779 46 H 6.056026 4.216842 2.778460 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453493 2.418334 25 C 4.158849 3.753463 2.486646 3.719285 1.397793 26 C 3.869797 6.254689 5.767533 10.306993 6.776827 27 C 4.879856 7.248542 6.572461 10.556396 7.393285 28 C 6.129544 8.535117 7.920947 11.893987 8.770882 29 C 6.575779 8.987957 8.559432 12.933102 9.559750 30 C 5.868213 8.213348 7.964284 12.739834 9.098861 31 C 4.528702 6.855401 6.612107 11.493208 7.768669 32 H 6.751819 7.928897 7.026113 8.816048 7.098780 33 H 5.744779 7.656048 7.228764 11.259709 8.076921 34 H 2.467274 4.218274 3.204007 7.109711 3.804240 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821447 2.743448 2.723896 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670944 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903423 7.154517 6.304341 9.804174 6.939059 42 H 7.639337 10.053451 9.635281 13.952129 10.629981 43 H 6.507181 8.765591 8.657463 13.625003 9.866910 44 H 3.397388 5.168259 5.019744 9.875356 6.133307 45 H 2.561053 3.946405 3.543885 8.121154 4.481844 46 H 2.769888 4.797996 4.201687 8.595271 5.103363 47 H 2.685930 4.466474 4.389510 9.436552 5.581864 48 H 3.436698 5.699855 5.407990 10.257102 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082095 9.041508 7.941078 6.731904 27 C 8.716776 9.626863 9.388698 8.175430 7.089930 28 C 10.096944 11.008848 10.748980 9.515150 8.452061 29 C 10.847953 11.858886 11.725687 10.547458 9.403862 30 C 10.320649 11.430089 11.458562 10.375089 9.144397 31 C 8.965933 10.097695 10.184756 9.151936 7.891084 32 H 7.860083 8.297120 8.025965 7.273364 6.779049 33 H 9.084966 10.039354 10.092986 9.195282 8.148762 34 H 5.125496 6.013241 5.855761 4.742159 3.559099 35 H 6.797686 8.066533 8.396158 7.543700 6.170767 36 H 2.929158 4.245969 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281447 9.077270 8.707451 7.441527 6.456927 42 H 11.924987 12.925351 12.764087 11.565598 10.443200 43 H 11.041025 12.202603 12.315037 11.278538 10.015384 44 H 7.088290 8.241839 8.554300 7.783711 6.553560 45 H 5.413172 6.510388 6.809717 6.096553 4.911505 46 H 6.457082 7.444783 7.323663 6.168447 4.938068 47 H 6.777602 7.933580 8.086911 7.122867 5.810659 48 H 7.837591 8.941643 8.944133 7.835862 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647911 6.481414 7.248890 7.254961 33 H 3.143338 3.631238 4.037466 4.053777 3.611993 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308630 8.323803 9.604950 10.027239 9.208451 37 H 8.336661 9.153044 10.518455 11.155141 10.503817 38 H 10.057353 10.647589 12.031167 12.851053 12.375853 39 H 8.167595 8.218652 9.506710 10.631992 10.600620 40 H 5.917601 6.159571 7.500027 8.501795 8.334684 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728905 3.973027 4.903429 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418166 46 H 3.319370 3.650640 4.732859 5.439514 5.223028 47 H 4.010415 4.727006 5.639300 5.963910 5.412875 48 H 2.673588 3.195732 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122778 4.159046 0.000000 34 H 4.436608 4.953893 4.925402 0.000000 35 H 2.823181 7.125533 4.807307 3.501508 0.000000 36 H 7.853493 8.734442 8.586606 5.257771 5.208231 37 H 9.127842 8.318715 9.264394 5.652906 6.806463 38 H 11.028355 9.047146 10.877886 7.035114 8.933796 39 H 9.452460 7.325372 9.465579 5.024983 8.083102 40 H 7.139354 6.424835 7.563106 2.775614 5.630858 41 H 3.363095 5.297707 4.176852 3.177367 4.518861 42 H 3.383894 8.033420 4.818157 6.932242 6.048321 43 H 2.131928 8.044224 4.130805 6.555810 4.557425 44 H 2.788374 5.156168 2.700328 3.637925 2.575059 45 H 4.093894 4.587229 3.794585 2.552580 3.023259 46 H 4.244817 7.389570 6.232593 2.674064 3.059627 47 H 4.434443 8.579522 6.846437 3.908776 2.518378 48 H 3.076380 7.890702 5.746274 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829094 10.120229 7.382054 5.480868 42 H 11.088653 12.237524 13.922615 11.609464 9.521022 43 H 9.711313 11.140009 13.116328 11.557253 9.248392 44 H 6.064020 7.097106 9.046809 8.298540 6.114146 45 H 4.854894 5.511917 7.326695 6.668265 4.602334 46 H 5.806266 6.889208 8.469999 6.394382 4.056873 47 H 5.354073 6.961455 8.863541 7.541199 5.151348 48 H 6.693220 8.111950 9.929912 8.103397 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955847 4.499710 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491632 6.394374 6.056847 4.763876 4.403374 47 H 4.895419 6.878315 5.991853 4.922466 4.823800 48 H 3.557343 5.139904 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939508494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000080 -0.000000379 -0.000000467 2 9 0.000000123 0.000000091 -0.000000018 3 9 0.000000615 0.000000845 0.000000339 4 8 0.000000186 0.000000215 0.000000055 5 7 -0.000000386 0.000000073 0.000000452 6 7 -0.000000112 -0.000000038 0.000000356 7 7 -0.000000248 0.000000366 0.000000948 8 7 -0.000000025 -0.000000313 -0.000000267 9 7 -0.000000393 -0.000000485 -0.000000046 10 6 -0.000000304 0.000000316 0.000000600 11 6 -0.000000152 0.000000324 0.000000695 12 6 -0.000000133 -0.000000025 0.000000135 13 6 0.000000060 0.000000134 0.000000041 14 6 0.000000156 -0.000000028 -0.000000230 15 6 0.000000358 0.000000076 -0.000000373 16 6 -0.000000046 -0.000000222 -0.000000307 17 6 -0.000000154 -0.000000483 -0.000000508 18 6 -0.000000159 -0.000000413 -0.000000254 19 6 -0.000000455 -0.000000371 -0.000000223 20 6 -0.000000207 -0.000000387 -0.000000332 21 6 -0.000000389 -0.000000675 -0.000000275 22 6 -0.000000402 -0.000000692 -0.000000293 23 6 -0.000000292 -0.000000444 -0.000000173 24 6 -0.000000142 -0.000000176 -0.000000064 25 6 -0.000000000 -0.000000181 -0.000000161 26 6 0.000000237 0.000000300 0.000000092 27 6 0.000000371 0.000000489 0.000000204 28 6 0.000000471 0.000000663 0.000000284 29 6 0.000000481 0.000000635 0.000000221 30 6 0.000000350 0.000000444 0.000000146 31 6 0.000000224 0.000000284 0.000000075 32 1 -0.000000407 0.000000240 0.000000824 33 1 -0.000000201 0.000000333 0.000000544 34 1 0.000000067 0.000000047 0.000000031 35 1 0.000000124 -0.000000084 -0.000000260 36 1 -0.000000285 -0.000000674 -0.000000550 37 1 -0.000000491 -0.000000756 -0.000000372 38 1 -0.000000583 -0.000000779 -0.000000305 39 1 -0.000000058 -0.000000062 -0.000000069 40 1 0.000000054 -0.000000049 -0.000000148 41 1 0.000000364 0.000000518 0.000000224 42 1 0.000000576 0.000000773 0.000000283 43 1 0.000000341 0.000000420 0.000000114 44 1 -0.000000176 -0.000000044 0.000000163 45 1 -0.000000221 -0.000000144 0.000000112 46 1 0.000000426 0.000000142 -0.000000333 47 1 0.000000429 -0.000000021 -0.000000565 48 1 0.000000488 0.000000196 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000948 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 0.000000388 RMS 0.000000092 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= 3.37D-11 DEPred=-3.20D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.22977000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.28091 0.71909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 0.00000 -0.00000 2.88269 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? 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=-1.043436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928238 6.666788 2 9 0 -2.010742 10.807683 2.820763 3 9 0 2.349016 9.406364 -0.071949 4 8 0 1.087312 8.425770 4.448297 5 7 0 1.127530 11.186773 5.096725 6 7 0 2.119162 10.907673 5.972507 7 7 0 2.735335 12.581993 4.589411 8 7 0 -0.487348 7.382550 6.488938 9 7 0 3.761470 4.252740 11.999762 10 6 0 3.055880 11.767501 5.628262 11 6 0 1.517478 12.184090 4.282646 12 6 0 -0.104805 10.428546 5.106728 13 6 0 -0.056365 9.192569 4.169299 14 6 0 -1.346834 8.332251 4.367482 15 6 0 -1.354422 7.107841 3.441622 16 6 0 -1.471173 7.876918 5.798357 17 6 0 -2.190567 7.235624 8.031519 18 6 0 -0.870981 7.018640 7.765207 19 6 0 2.981973 4.723811 11.286253 20 6 0 0.123612 6.437370 8.684352 21 6 0 -0.112470 6.380358 10.061754 22 6 0 0.818392 5.817837 10.916929 23 6 0 2.013414 5.306422 10.402803 24 6 0 2.264308 5.366676 9.029860 25 6 0 1.324671 5.928375 8.182150 26 6 0 0.058722 9.653789 2.719806 27 6 0 1.168859 9.310351 1.952775 28 6 0 1.266859 9.753461 0.645389 29 6 0 0.295527 10.538323 0.050613 30 6 0 -0.817124 10.888813 0.804699 31 6 0 -0.912045 10.444213 2.109793 32 1 0 4.002401 11.814550 6.147873 33 1 0 0.888632 12.583472 3.500067 34 1 0 0.945321 8.005929 5.317355 35 1 0 -2.208102 8.961261 4.132522 36 1 0 -2.740511 7.011520 8.932597 37 1 0 -1.024840 6.794628 10.475513 38 1 0 0.629631 5.779472 11.983395 39 1 0 3.192163 4.971418 8.633059 40 1 0 1.514412 5.970801 7.116915 41 1 0 1.950853 8.701015 2.384537 42 1 0 0.412445 10.864241 -0.975664 43 1 0 -1.611960 11.500812 0.395490 44 1 0 -0.927140 11.085597 4.823360 45 1 0 -0.254337 10.104952 6.136243 46 1 0 -0.464710 6.500673 3.615408 47 1 0 -2.238547 6.494278 3.627259 48 1 0 -1.365815 7.414828 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794381 0.000000 5 N 5.468537 3.895184 5.601524 2.836408 0.000000 6 N 5.941244 5.196113 6.232352 3.089947 1.352118 7 N 7.652995 5.366706 5.653507 4.473263 2.188389 8 N 2.551933 5.244785 7.428730 2.780662 4.360986 9 N 9.344258 12.670427 13.201556 9.032715 10.132639 10 C 7.223349 5.871452 6.210236 4.053979 2.082861 11 C 6.630906 4.059548 5.231607 3.786482 1.345149 12 C 4.113035 3.000329 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875506 2.437282 3.847410 15 C 3.701009 3.808550 5.598557 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944444 4.266226 17 C 1.719250 6.320120 9.538665 5.000042 5.935854 18 C 2.540900 6.332726 8.802876 4.100832 5.337431 19 C 8.190255 11.558772 12.301858 8.003243 9.138878 20 C 3.985957 7.618187 9.510004 4.777721 6.036203 21 C 4.702077 8.696930 10.858526 6.093775 7.020737 22 C 6.074454 9.922220 11.660865 6.979745 7.924381 23 C 6.760552 10.195344 11.253559 6.785584 7.969805 24 C 6.291626 9.296961 9.958373 5.633303 7.115851 25 C 4.977300 7.979792 9.015312 4.498331 6.099956 26 C 5.268113 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827867 3.614576 2.348014 4.942613 5.155188 30 C 6.912365 2.344316 3.604249 4.792626 4.721435 31 C 5.598892 1.358205 4.058528 3.679693 3.692292 32 H 8.002594 6.945597 6.871625 4.782272 3.124723 33 H 6.827775 3.467168 4.998604 4.269086 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193688 35 H 2.841847 2.273529 6.216351 3.353538 4.124200 36 H 2.455347 7.231730 10.616987 6.063108 6.863555 37 H 4.426093 8.698954 11.377743 6.591597 7.270144 38 H 6.772662 10.779995 12.705981 7.999379 8.770007 39 H 7.115432 9.742432 9.805959 5.820239 7.443051 40 H 4.917229 7.367432 8.011207 3.651139 5.606889 41 H 6.571764 4.508057 2.586576 2.254011 3.769989 42 H 8.859714 4.504208 2.586969 5.985059 6.122849 43 H 7.344886 2.553704 4.504946 5.759096 5.450232 44 H 4.190034 2.293866 6.125118 3.357583 2.075243 45 H 3.523578 3.817224 6.768096 2.732917 2.039728 46 H 4.200585 4.644567 5.473272 2.609305 5.166145 47 H 3.440309 4.394063 6.573440 3.932697 5.958969 48 H 4.593693 3.479812 4.883599 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405318 0.000000 9 N 9.127602 11.195656 7.630029 0.000000 10 C 1.317289 1.358439 5.702896 9.877526 0.000000 11 C 2.201566 1.317425 5.651711 11.291399 2.085883 12 C 2.434166 3.601575 3.366740 10.030084 3.471992 13 C 3.305459 4.411154 2.973657 10.014685 4.294755 14 C 4.606737 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928916 3.180160 10.371389 6.778244 16 C 4.701735 6.426040 1.299698 8.886655 5.971581 17 C 6.024719 8.043400 2.302629 7.750567 7.337490 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198811 10.327611 6.489940 1.156987 9.035038 20 C 5.596422 7.832371 2.467080 5.385031 6.807950 21 C 6.496054 8.747389 3.729603 4.825976 7.662612 22 C 7.214274 9.458645 4.874463 3.504820 8.268909 23 C 7.142320 9.340805 5.087481 2.591568 8.101144 24 C 6.330176 8.485296 4.253427 3.507516 7.291641 25 C 5.505193 7.692099 2.874892 4.829069 6.604152 26 C 4.049408 4.385665 4.434307 11.357785 4.680796 27 C 4.428629 4.484344 5.199636 11.543094 4.807041 28 C 5.516956 5.070732 6.545649 12.860902 5.664448 29 C 6.207326 5.543459 7.212755 13.939279 6.343548 30 C 5.943767 5.459933 6.686793 13.796030 6.248121 31 C 4.931893 4.901224 5.360136 12.569311 5.465816 32 H 2.097562 2.150169 6.317974 9.564707 1.080791 33 H 3.230396 2.144058 6.154369 12.243329 3.145152 34 H 3.198006 4.967335 1.952882 8.165274 4.324413 35 H 5.089133 6.144593 3.317532 10.940723 6.149937 36 H 6.896272 8.937467 3.344529 7.700268 8.193664 37 H 6.861411 9.070761 4.065382 5.629680 8.054662 38 H 8.040393 10.265441 5.831514 3.484193 9.062609 39 H 6.593103 8.630217 4.893834 3.489312 7.431967 40 H 5.103734 7.182395 2.528721 5.642978 6.180125 41 H 4.215589 4.531983 4.952704 10.747932 4.598497 42 H 7.154847 6.270291 8.285655 14.942877 7.170457 43 H 6.736186 6.136522 7.440090 14.699232 7.017247 44 H 3.260697 3.963288 4.084131 10.962287 4.120353 45 H 2.510910 4.179301 2.755024 9.206299 3.738937 46 H 5.626185 6.940564 3.005893 9.654594 6.647226 47 H 6.630827 7.919944 3.470581 10.541513 7.735751 48 H 6.094849 6.952458 4.187744 11.337944 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806200 4.827131 3.916586 4.667186 18 C 6.671944 4.391127 4.280201 3.673765 4.351443 19 C 10.336877 8.958724 8.936013 8.923497 9.275029 20 C 7.371748 5.364798 5.292373 4.938437 5.488200 21 C 8.350936 6.398451 6.529372 6.144777 6.774793 22 C 9.221258 7.474581 7.595032 7.342053 7.890845 23 C 9.219794 7.666252 7.631690 7.541354 7.940118 24 C 8.340919 6.828337 6.606665 6.600966 6.881516 25 C 7.374095 5.634994 5.353988 5.240921 5.571470 26 C 3.312531 2.514833 1.525451 2.537102 2.999975 27 C 3.715940 3.580503 2.535355 3.621629 3.665332 28 C 4.381826 4.716009 3.805715 4.764998 4.657182 29 C 4.702320 5.073127 4.347236 5.118541 5.097988 30 C 4.384544 4.384826 3.844026 4.417015 4.640884 31 C 3.694732 3.103788 2.557414 3.121952 3.619509 32 H 3.128973 4.458040 5.221409 6.626500 7.627086 33 H 1.080455 2.865656 3.583172 4.880840 5.917537 34 H 4.342236 2.648811 1.931196 2.502542 3.100605 35 H 4.928398 2.743331 2.164446 1.092082 2.154363 36 H 8.155243 5.767173 5.886477 4.952468 5.664038 37 H 8.594259 6.547952 6.815893 6.306822 7.048570 38 H 10.055294 8.333176 8.554525 8.271954 8.869211 39 H 8.587974 7.285963 6.949547 7.077629 7.224040 40 H 6.829206 5.151137 4.640643 4.617635 4.799046 41 H 3.990293 3.823665 2.730554 3.865591 3.818439 42 H 5.532894 6.119874 5.430001 6.168893 6.061746 43 H 5.036887 5.061327 4.689296 5.087906 5.351957 44 H 2.734084 1.090068 2.183941 2.822211 4.232530 45 H 3.301207 1.089484 2.177270 2.732129 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452422 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540554 4.933108 3.762761 2.453493 2.418334 25 C 4.158850 3.753463 2.486646 3.719285 1.397793 26 C 3.869797 6.254688 5.767533 10.306993 6.776827 27 C 4.879857 7.248542 6.572462 10.556398 7.393287 28 C 6.129544 8.535117 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559432 12.933103 9.559751 30 C 5.868212 8.213347 7.964284 12.739834 9.098861 31 C 4.528701 6.855399 6.612106 11.493207 7.768668 32 H 6.751823 7.928905 7.026120 8.816054 7.098788 33 H 5.744778 7.656044 7.228763 11.259709 8.076920 34 H 2.467275 4.218275 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331058 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821447 2.743447 2.723896 4.582590 2.157505 38 H 6.860565 5.068650 4.645480 2.670944 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779629 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304343 9.804178 6.939061 42 H 7.639337 10.053451 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657461 13.625002 9.866909 44 H 3.397383 5.168252 5.019736 9.875347 6.133299 45 H 2.561053 3.946404 3.543881 8.121144 4.481837 46 H 2.769888 4.797996 4.201687 8.595273 5.103364 47 H 2.685930 4.466476 4.389511 9.436555 5.581866 48 H 3.436698 5.699856 5.407990 10.257104 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082095 9.041509 7.941079 6.731905 27 C 8.716777 9.626865 9.388700 8.175433 7.089933 28 C 10.096946 11.008850 10.748983 9.515153 8.452064 29 C 10.847954 11.858887 11.725689 10.547460 9.403864 30 C 10.320648 11.430088 11.458562 10.375090 9.144398 31 C 8.965932 10.097693 10.184755 9.151936 7.891084 32 H 7.860094 8.297130 8.025972 7.273369 6.779054 33 H 9.084964 10.039352 10.092986 9.195284 8.148764 34 H 5.125498 6.013242 5.855762 4.742160 3.559099 35 H 6.797685 8.066533 8.396158 7.543700 6.170767 36 H 2.929157 4.245968 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281450 9.077273 8.707455 7.441531 6.456931 42 H 11.924988 12.925352 12.764089 11.565601 10.443202 43 H 11.041023 12.202601 12.315036 11.278538 10.015384 44 H 7.088282 8.241830 8.554292 7.783703 6.553553 45 H 5.413166 6.510381 6.809708 6.096544 4.911496 46 H 6.457083 7.444784 7.323665 6.168450 4.938070 47 H 6.777604 7.933583 8.086914 7.122870 5.810662 48 H 7.837592 8.941644 8.944135 7.835864 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481404 7.248879 7.254951 33 H 3.143342 3.631248 4.037475 4.053782 3.611992 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089582 36 H 7.308629 8.323804 9.604950 10.027238 9.208449 37 H 8.336660 9.153045 10.518456 11.155141 10.503815 38 H 10.057353 10.647591 12.031169 12.851053 12.375852 39 H 8.167596 8.218655 9.506714 10.631995 10.600621 40 H 5.917602 6.159573 7.500030 8.501798 8.334685 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728907 3.973030 4.903433 4.957170 4.024980 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650642 4.732861 5.439517 5.223031 47 H 4.010415 4.727005 5.639299 5.963911 5.412876 48 H 2.673589 3.195731 3.931863 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122776 4.159046 0.000000 34 H 4.436608 4.953896 4.925408 0.000000 35 H 2.823180 7.125534 4.807305 3.501509 0.000000 36 H 7.853491 8.734451 8.586600 5.257773 5.208230 37 H 9.127840 8.318728 9.264391 5.652908 6.806463 38 H 11.028354 9.047157 10.877883 7.035116 8.933796 39 H 9.452461 7.325373 9.465581 5.024983 8.083102 40 H 7.139354 6.424837 7.563109 2.775613 5.630858 41 H 3.363095 5.297701 4.176864 3.177367 4.518859 42 H 3.383894 8.033408 4.818161 6.932242 6.048319 43 H 2.131928 8.044214 4.130801 6.555810 4.557424 44 H 2.788377 5.156168 2.700326 3.637924 2.575058 45 H 4.093895 4.587229 3.794584 2.552577 3.023264 46 H 4.244820 7.389569 6.232599 2.674062 3.059627 47 H 4.434444 8.579523 6.846438 3.908776 2.518377 48 H 3.076383 7.890698 5.746277 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829097 10.120233 7.382058 5.480872 42 H 11.088652 12.237523 13.922616 11.609468 9.521025 43 H 9.711310 11.140006 13.116325 11.557254 9.248393 44 H 6.064012 7.097097 9.046800 8.298533 6.114140 45 H 4.854892 5.511913 7.326688 6.668254 4.602325 46 H 5.806266 6.889208 8.470001 6.394385 4.056875 47 H 5.354075 6.961456 8.863543 7.541203 5.151352 48 H 6.693221 8.111950 9.929913 8.103399 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955851 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491632 6.394377 6.056851 4.763876 4.403372 47 H 4.895418 6.878316 5.991855 4.922464 4.823801 48 H 3.557339 5.139905 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939871603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3247 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000166 -0.000000417 -0.000000489 2 9 0.000000108 0.000000090 -0.000000041 3 9 0.000000622 0.000000846 0.000000347 4 8 0.000000149 0.000000171 0.000000073 5 7 -0.000000207 0.000000033 0.000000524 6 7 -0.000000389 0.000000252 0.000000367 7 7 -0.000000105 0.000000419 0.000000789 8 7 -0.000000036 -0.000000246 -0.000000118 9 7 -0.000000438 -0.000000459 -0.000000125 10 6 -0.000000336 0.000000175 0.000000790 11 6 -0.000000314 0.000000048 0.000000607 12 6 -0.000000024 0.000000077 0.000000186 13 6 0.000000065 0.000000165 0.000000037 14 6 0.000000157 -0.000000006 -0.000000279 15 6 0.000000357 0.000000055 -0.000000391 16 6 0.000000035 -0.000000249 -0.000000280 17 6 -0.000000067 -0.000000542 -0.000000488 18 6 -0.000000092 -0.000000406 -0.000000328 19 6 -0.000000185 -0.000000539 0.000000065 20 6 -0.000000208 -0.000000384 -0.000000360 21 6 -0.000000389 -0.000000574 -0.000000405 22 6 -0.000000576 -0.000000547 -0.000000199 23 6 -0.000000335 -0.000000420 -0.000000258 24 6 -0.000000162 -0.000000212 -0.000000315 25 6 -0.000000163 -0.000000175 -0.000000151 26 6 0.000000273 0.000000286 0.000000072 27 6 0.000000316 0.000000511 0.000000259 28 6 0.000000500 0.000000641 0.000000291 29 6 0.000000483 0.000000637 0.000000204 30 6 0.000000314 0.000000444 0.000000155 31 6 0.000000258 0.000000257 0.000000122 32 1 -0.000000379 0.000000284 0.000000859 33 1 -0.000000162 0.000000318 0.000000482 34 1 0.000000072 0.000000089 0.000000016 35 1 0.000000119 -0.000000074 -0.000000256 36 1 -0.000000300 -0.000000695 -0.000000561 37 1 -0.000000453 -0.000000738 -0.000000357 38 1 -0.000000552 -0.000000767 -0.000000247 39 1 -0.000000035 -0.000000116 -0.000000060 40 1 0.000000047 -0.000000088 -0.000000110 41 1 0.000000364 0.000000535 0.000000222 42 1 0.000000580 0.000000774 0.000000268 43 1 0.000000333 0.000000419 0.000000103 44 1 -0.000000151 -0.000000052 0.000000134 45 1 -0.000000254 -0.000000139 0.000000075 46 1 0.000000422 0.000000148 -0.000000337 47 1 0.000000422 -0.000000023 -0.000000558 48 1 0.000000483 0.000000199 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 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 0.000000235 RMS 0.000000045 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.18D-11 DEPred=-1.04D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.42162940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D6 -0.87997 -0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00205 D9 3.11376 0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D11 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 0.00000 0.00000 -3.11145 D13 0.03728 -0.00000 0.00000 0.00000 0.00000 0.03728 D14 -1.57843 -0.00000 0.00000 -0.00000 -0.00000 -1.57843 D15 2.56202 -0.00000 0.00000 -0.00000 -0.00000 2.56202 D16 0.52063 -0.00000 0.00000 -0.00000 -0.00000 0.52063 D17 1.52651 -0.00000 0.00000 -0.00001 -0.00001 1.52650 D18 -0.61623 -0.00000 0.00000 -0.00000 -0.00000 -0.61623 D19 -2.65762 -0.00000 0.00000 -0.00000 -0.00000 -2.65762 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D22 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D25 3.13698 0.00000 0.00000 -0.00000 -0.00000 3.13698 D26 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01217 D29 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 -0.00000 0.00000 -0.00001 -0.00001 0.90251 D31 3.02019 0.00000 0.00000 -0.00001 -0.00001 3.02019 D32 -1.14488 -0.00000 0.00000 -0.00001 -0.00001 -1.14489 D33 3.03231 -0.00000 0.00000 -0.00001 -0.00001 3.03230 D34 -1.13320 0.00000 0.00000 -0.00001 -0.00001 -1.13320 D35 0.98491 -0.00000 0.00000 -0.00001 -0.00001 0.98490 D36 -1.16024 -0.00000 0.00000 -0.00001 -0.00001 -1.16025 D37 0.95743 -0.00000 0.00000 -0.00001 -0.00001 0.95743 D38 3.07554 -0.00000 0.00000 -0.00001 -0.00001 3.07553 D39 -1.04444 -0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08537 -0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12509 -0.00000 0.00000 -0.00000 -0.00000 3.12509 D43 -1.02828 -0.00000 0.00000 -0.00001 -0.00001 -1.02829 D44 1.03672 -0.00000 0.00000 -0.00001 -0.00001 1.03671 D45 1.01570 -0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13768 -0.00000 0.00000 -0.00001 -0.00001 -3.13768 D47 -1.07267 -0.00000 0.00000 -0.00001 -0.00001 -1.07268 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06311 D51 -1.06035 -0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04928 -0.00000 0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 0.00000 -0.00000 -0.00000 0.99923 D55 3.09460 0.00000 0.00000 -0.00000 -0.00000 3.09459 D56 -1.09606 0.00000 0.00000 -0.00000 -0.00000 -1.09606 D57 -1.14491 -0.00000 0.00000 -0.00000 -0.00000 -1.14491 D58 0.95045 -0.00000 0.00000 -0.00000 -0.00000 0.95045 D59 3.04298 -0.00000 0.00000 -0.00000 -0.00000 3.04298 D60 3.07570 -0.00000 0.00000 -0.00000 -0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 -0.00000 -0.00000 -1.11213 D62 0.98040 -0.00000 0.00000 -0.00000 -0.00000 0.98040 D63 2.38022 -0.00000 0.00000 -0.00000 -0.00000 2.38021 D64 -0.79137 -0.00000 0.00000 -0.00000 -0.00000 -0.79137 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-3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.040209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928256 6.666800 2 9 0 -2.010746 10.807676 2.820749 3 9 0 2.349023 9.406349 -0.071943 4 8 0 1.087310 8.425781 4.448304 5 7 0 1.127528 11.186782 5.096722 6 7 0 2.119152 10.907689 5.972514 7 7 0 2.735343 12.581991 4.589407 8 7 0 -0.487348 7.382560 6.488944 9 7 0 3.761471 4.252709 11.999745 10 6 0 3.055876 11.767509 5.628269 11 6 0 1.517488 12.184088 4.282635 12 6 0 -0.104809 10.428561 5.106721 13 6 0 -0.056368 9.192577 4.169301 14 6 0 -1.346836 8.332261 4.367489 15 6 0 -1.354427 7.107847 3.441633 16 6 0 -1.471173 7.876931 5.798365 17 6 0 -2.190563 7.235640 8.031529 18 6 0 -0.870979 7.018651 7.765214 19 6 0 2.981975 4.723788 11.286241 20 6 0 0.123614 6.437374 8.684355 21 6 0 -0.112480 6.380325 10.061753 22 6 0 0.818383 5.817796 10.916923 23 6 0 2.013416 5.306409 10.402796 24 6 0 2.264321 5.366700 9.029856 25 6 0 1.324684 5.928406 8.182151 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168861 9.310347 1.952780 28 6 0 1.266863 9.753448 0.645390 29 6 0 0.295529 10.538302 0.050605 30 6 0 -0.817125 10.888794 0.804687 31 6 0 -0.912047 10.444204 2.109784 32 1 0 4.002392 11.814560 6.147888 33 1 0 0.888651 12.583465 3.500046 34 1 0 0.945318 8.005944 5.317364 35 1 0 -2.208105 8.961271 4.132530 36 1 0 -2.740507 7.011540 8.932608 37 1 0 -1.024859 6.794571 10.475515 38 1 0 0.629611 5.779403 11.983386 39 1 0 3.192185 4.971463 8.633054 40 1 0 1.514434 5.970859 7.116920 41 1 0 1.950856 8.701018 2.384548 42 1 0 0.412448 10.864211 -0.975673 43 1 0 -1.611962 11.500787 0.395472 44 1 0 -0.927139 11.085612 4.823341 45 1 0 -0.254351 10.104974 6.136237 46 1 0 -0.464714 6.500681 3.615418 47 1 0 -2.238550 6.494283 3.627277 48 1 0 -1.365826 7.414830 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900085 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654320 4.233239 4.794379 0.000000 5 N 5.468534 3.895195 5.601525 2.836405 0.000000 6 N 5.941232 5.196123 6.232361 3.089949 1.352118 7 N 7.652992 5.366723 5.653506 4.473255 2.188389 8 N 2.551933 5.244790 7.428725 2.780660 4.360988 9 N 9.344259 12.670440 13.201540 9.032714 10.132657 10 C 7.223339 5.871466 6.210244 4.053976 2.082862 11 C 6.630907 4.059564 5.231599 3.786473 1.345149 12 C 4.113035 3.000333 5.821062 2.421939 1.446947 13 C 4.043267 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847409 15 C 3.701009 3.808541 5.598560 2.951680 5.053428 16 C 1.736377 4.212672 7.168929 2.944442 4.266224 17 C 1.719250 6.320127 9.538662 5.000039 5.935853 18 C 2.540901 6.332734 8.802872 4.100830 5.337434 19 C 8.190256 11.558785 12.301843 8.003242 9.138895 20 C 3.985958 7.618196 9.509995 4.777719 6.036211 21 C 4.702077 8.696954 10.858528 6.093784 7.020769 22 C 6.074455 9.922243 11.660864 6.979752 7.924413 23 C 6.760553 10.195355 11.253546 6.785583 7.969819 24 C 6.291628 9.296959 9.958348 5.633290 7.115842 25 C 4.977301 7.979787 9.015289 4.498316 6.099940 26 C 5.268115 2.371570 3.619470 2.356630 3.023600 27 C 6.426091 3.620120 2.345527 2.648915 3.661569 28 C 7.587673 4.072628 1.343918 4.032008 4.678484 29 C 7.827870 3.614576 2.348014 4.942612 5.155195 30 C 6.912369 2.344316 3.604249 4.792625 4.721444 31 C 5.598896 1.358205 4.058528 3.679693 3.692301 32 H 8.002581 6.945611 6.871638 4.782271 3.124724 33 H 6.827782 3.467186 4.998586 4.269075 2.134750 34 H 4.145756 4.777144 5.742487 0.975546 3.193684 35 H 2.841846 2.273529 6.216357 3.353539 4.124199 36 H 2.455346 7.231737 10.616985 6.063105 6.863554 37 H 4.426094 8.698990 11.377756 6.591614 7.270193 38 H 6.772663 10.780025 12.705986 7.999392 8.770053 39 H 7.115433 9.742421 9.805923 5.820218 7.443027 40 H 4.917232 7.367413 8.011172 3.651107 5.606849 41 H 6.571764 4.508057 2.586577 2.254009 3.769984 42 H 8.859718 4.504208 2.586969 5.985057 6.122857 43 H 7.344891 2.553703 4.504946 5.759096 5.450244 44 H 4.190044 2.293868 6.125110 3.357583 2.075242 45 H 3.523571 3.817221 6.768097 2.732922 2.039728 46 H 4.200587 4.644558 5.473267 2.609307 5.166144 47 H 3.440308 4.394057 6.573445 3.932698 5.958968 48 H 4.593692 3.479800 4.883608 3.355292 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414416 6.405315 0.000000 9 N 9.127621 11.195668 7.630029 0.000000 10 C 1.317289 1.358439 5.702892 9.877540 0.000000 11 C 2.201565 1.317425 5.651711 11.291414 2.085883 12 C 2.434166 3.601575 3.366749 10.030106 3.471992 13 C 3.305461 4.411153 2.973659 10.014690 4.294756 14 C 4.606735 5.896918 2.478149 10.049322 5.724891 15 C 5.736716 6.928915 3.180157 10.371379 6.778245 16 C 4.701729 6.426037 1.299697 8.886656 5.971575 17 C 6.024710 8.043397 2.302628 7.750569 7.337481 18 C 5.222956 7.351331 1.381473 6.858664 6.522146 19 C 8.198827 10.327621 6.489940 1.156987 9.035049 20 C 5.596424 7.832372 2.467079 5.385032 6.807949 21 C 6.496082 8.747419 3.729607 4.825977 7.662638 22 C 7.214304 9.458675 4.874465 3.504821 8.268938 23 C 7.142332 9.340812 5.087481 2.591568 8.101151 24 C 6.330164 8.485275 4.253423 3.507516 7.291620 25 C 5.505173 7.692072 2.874887 4.829069 6.604125 26 C 4.049415 4.385669 4.434307 11.357786 4.680804 27 C 4.428636 4.484342 5.199633 11.543086 4.807046 28 C 5.516967 5.070736 6.545646 12.860893 5.664459 29 C 6.207339 5.543472 7.212753 13.939274 6.343563 30 C 5.943780 5.459950 6.686794 13.796032 6.248138 31 C 4.931904 4.901237 5.360138 12.569316 5.465829 32 H 2.097562 2.150169 6.317968 9.564720 1.080792 33 H 3.230396 2.144058 6.154372 12.243344 3.145152 34 H 3.198004 4.967325 1.952880 8.165274 4.324407 35 H 5.089130 6.144594 3.317532 10.940725 6.149936 36 H 6.896261 8.937464 3.344529 7.700272 8.193654 37 H 6.861454 9.070811 4.065390 5.629680 8.054707 38 H 8.040437 10.265488 5.831518 3.484194 9.062654 39 H 6.593075 8.630175 4.893828 3.489312 7.431928 40 H 5.103688 7.182340 2.528712 5.642977 6.180071 41 H 4.215592 4.531973 4.952700 10.747920 4.598496 42 H 7.154861 6.270305 8.285653 14.942871 7.170475 43 H 6.736200 6.136543 7.440091 14.699237 7.017266 44 H 3.260697 3.963288 4.084145 10.962317 4.120352 45 H 2.510911 4.179303 2.755037 9.206332 3.738938 46 H 5.626187 6.940558 3.005890 9.654582 6.647225 47 H 6.630826 7.919943 3.470574 10.541495 7.735751 48 H 6.094857 6.952463 4.187742 11.337936 6.996749 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382160 1.552018 0.000000 14 C 4.800846 2.546285 1.563563 0.000000 15 C 5.892657 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975927 2.527142 1.506716 2.481795 17 C 7.231251 4.806206 4.827131 3.916586 4.667183 18 C 6.671947 4.391138 4.280203 3.673765 4.351440 19 C 10.336890 8.958746 8.936018 8.923497 9.275019 20 C 7.371754 5.364813 5.292376 4.938436 5.488194 21 C 8.350969 6.398486 6.529388 6.144781 6.774785 22 C 9.221291 7.474616 7.595046 7.342056 7.890835 23 C 9.219805 7.666272 7.631695 7.541353 7.940109 24 C 8.340903 6.828338 6.606658 6.600960 6.881509 25 C 7.374074 5.634990 5.353978 5.240915 5.571466 26 C 3.312531 2.514833 1.525451 2.537102 2.999974 27 C 3.715932 3.580501 2.535355 3.621631 3.665335 28 C 4.381823 4.716008 3.805715 4.764999 4.657182 29 C 4.702326 5.073127 4.347236 5.118541 5.097985 30 C 4.384555 4.384827 3.844026 4.417015 4.640878 31 C 3.694742 3.103790 2.557415 3.121951 3.619503 32 H 3.128973 4.458041 5.221411 6.626498 7.627089 33 H 1.080455 2.865655 3.583167 4.880840 5.917534 34 H 4.342227 2.648813 1.931197 2.502542 3.100609 35 H 4.928400 2.743327 2.164446 1.092082 2.154364 36 H 8.155246 5.767179 5.886477 4.952467 5.664035 37 H 8.594311 6.548001 6.815918 6.306832 7.048563 38 H 10.055342 8.333221 8.554545 8.271960 8.869200 39 H 8.587941 7.285953 6.949531 7.077621 7.224034 40 H 6.829158 5.151112 4.640618 4.617625 4.799045 41 H 3.990278 3.823662 2.730553 3.865593 3.818445 42 H 5.532901 6.119875 5.430001 6.168893 6.061743 43 H 5.036903 5.061329 4.689296 5.087904 5.351948 44 H 2.734084 1.090068 2.183940 2.822214 4.232530 45 H 3.301207 1.089484 2.177270 2.732125 4.177778 46 H 6.056023 4.216842 2.778459 2.167587 1.091073 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028499 2.501374 3.717409 1.398650 22 C 5.973419 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933112 3.762761 2.453494 2.418334 25 C 4.158846 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254689 5.767534 10.306994 6.776828 27 C 4.879856 7.248541 6.572459 10.556391 7.393283 28 C 6.129544 8.535116 7.920946 11.893981 8.770879 29 C 6.575780 8.987957 8.559432 12.933099 9.559749 30 C 5.868213 8.213350 7.964286 12.739836 9.098863 31 C 4.528703 6.855403 6.612110 11.493212 7.768672 32 H 6.751816 7.928891 7.026112 8.816063 7.098783 33 H 5.744781 7.656052 7.228770 11.259723 8.076929 34 H 2.467273 4.218271 3.204006 7.109712 3.804239 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204085 6.596983 2.931635 37 H 4.821454 2.743442 2.723898 4.582590 2.157506 38 H 6.860569 5.068647 4.645480 2.670945 3.401848 39 H 6.182565 5.870460 4.631784 2.673000 3.401125 40 H 3.779623 4.020347 2.684838 4.592613 2.146828 41 H 4.903423 7.154515 6.304338 9.804167 6.939054 42 H 7.639337 10.053452 9.635281 13.952125 10.629979 43 H 6.507182 8.765594 8.657465 13.625007 9.866913 44 H 3.397393 5.168268 5.019755 9.875375 6.133321 45 H 2.561053 3.946407 3.543895 8.121176 4.481859 46 H 2.769889 4.797996 4.201685 8.595262 5.103358 47 H 2.685928 4.466469 4.389503 9.436538 5.581854 48 H 3.436698 5.699853 5.407988 10.257096 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040465 9.082107 9.041510 7.941067 6.731891 27 C 8.716784 9.626869 9.388694 8.175415 7.089914 28 C 10.096952 11.008854 10.748975 9.515133 8.452044 29 C 10.847964 11.858896 11.725685 10.547443 9.403847 30 C 10.320664 11.430102 11.458564 10.375078 9.144385 31 C 8.965949 10.097709 10.184759 9.151927 7.891074 32 H 7.860117 8.297156 8.025977 7.273345 6.779024 33 H 9.085000 10.039386 10.092998 9.195269 8.148745 34 H 5.125505 6.013249 5.855761 4.742149 3.559085 35 H 6.797692 8.066539 8.396159 7.543695 6.170762 36 H 2.929152 4.245966 5.260106 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281452 9.077273 8.707444 7.441509 6.456909 42 H 11.924998 12.925360 12.764084 11.565582 10.443184 43 H 11.041041 12.202618 12.315041 11.278528 10.015373 44 H 7.088326 8.241873 8.554319 7.783710 6.553555 45 H 5.413208 6.510423 6.809738 6.096556 4.911501 46 H 6.457074 7.444773 7.323655 6.168443 4.938066 47 H 6.777584 7.933562 8.086898 7.122861 5.810657 48 H 7.837586 8.941637 8.944128 7.835858 6.553254 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654488 5.647913 6.481419 7.248898 7.254970 33 H 3.143337 3.631233 4.037462 4.053780 3.612000 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759325 4.034485 4.986290 5.041559 4.089586 36 H 7.308630 8.323802 9.604949 10.027240 9.208453 37 H 8.336684 9.153062 10.518474 11.155164 10.503844 38 H 10.057371 10.647602 12.031180 12.851070 12.375874 39 H 8.167575 8.218627 9.506683 10.631968 10.600599 40 H 5.917574 6.159541 7.499998 8.501768 8.334659 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728902 3.973023 4.903425 4.957164 4.024975 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319366 3.650638 4.732855 5.439507 5.223020 47 H 4.010416 4.727009 5.639302 5.963910 5.412873 48 H 2.673590 3.195739 3.931869 4.243825 3.859667 31 32 33 34 35 31 C 0.000000 32 H 6.506603 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953891 4.925399 0.000000 35 H 2.823182 7.125532 4.807309 3.501508 0.000000 36 H 7.853495 8.734436 8.586610 5.257769 5.208229 37 H 9.127869 8.318768 9.264447 5.652923 6.806476 38 H 11.028377 9.047200 10.877933 7.035127 8.933805 39 H 9.452442 7.325331 9.465549 5.024966 8.083094 40 H 7.139330 6.424781 7.563064 2.775583 5.630847 41 H 3.363095 5.297704 4.176843 3.177364 4.518864 42 H 3.383894 8.033429 4.818160 6.932241 6.048324 43 H 2.131927 8.044235 4.130816 6.555809 4.557426 44 H 2.788373 5.156168 2.700327 3.637927 2.575058 45 H 4.093894 4.587231 3.794585 2.552585 3.023252 46 H 4.244810 7.389571 6.232589 2.674066 3.059627 47 H 4.434442 8.579522 6.846438 3.908776 2.518379 48 H 3.076376 7.890708 5.746275 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317560 0.000000 38 H 4.709895 2.457949 0.000000 39 H 6.280802 4.949933 4.294680 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230450 8.829109 10.120238 7.382026 5.480837 42 H 11.088654 12.237546 13.922631 11.609439 9.520994 43 H 9.711316 11.140037 13.116351 11.557234 9.248368 44 H 6.064029 7.097158 9.046854 8.298527 6.114122 45 H 4.854894 5.511967 7.326740 6.668256 4.602309 46 H 5.806266 6.889199 8.469987 6.394380 4.056877 47 H 5.354068 6.961435 8.863519 7.541198 5.151356 48 H 6.693218 8.111946 9.929905 8.103393 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462831 5.955844 4.499709 0.000000 45 H 4.572658 7.183337 6.061995 1.771437 0.000000 46 H 3.491633 6.394367 6.056838 4.763875 4.403375 47 H 4.895425 6.878315 5.991850 4.922466 4.823797 48 H 3.557353 5.139903 4.555411 4.423384 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937150042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000032 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2449 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1364 733. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000040 -0.000000423 -0.000000505 2 9 0.000000245 0.000000058 -0.000000014 3 9 0.000000591 0.000000855 0.000000360 4 8 0.000000044 0.000000271 0.000000142 5 7 0.000000141 -0.000000049 0.000000464 6 7 -0.000000460 0.000000118 0.000000451 7 7 -0.000000165 0.000000381 0.000000696 8 7 0.000000023 -0.000000300 -0.000000026 9 7 -0.000000302 -0.000000496 0.000000048 10 6 -0.000000535 0.000000110 0.000000713 11 6 -0.000000241 0.000000469 0.000000732 12 6 -0.000000185 -0.000000033 0.000000181 13 6 0.000000215 0.000000133 -0.000000155 14 6 0.000000117 -0.000000136 -0.000000232 15 6 0.000000523 0.000000137 -0.000000376 16 6 -0.000000042 -0.000000110 -0.000000371 17 6 -0.000000137 -0.000000691 -0.000000459 18 6 -0.000000123 -0.000000295 -0.000000387 19 6 -0.000000654 -0.000000287 -0.000000418 20 6 -0.000000219 -0.000000420 -0.000000230 21 6 -0.000000338 -0.000000518 -0.000000420 22 6 -0.000000138 -0.000000713 -0.000000269 23 6 -0.000000320 -0.000000407 -0.000000173 24 6 -0.000000139 -0.000000300 0.000000068 25 6 -0.000000196 -0.000000303 -0.000000102 26 6 0.000000180 0.000000315 0.000000069 27 6 0.000000351 0.000000514 0.000000147 28 6 0.000000549 0.000000591 0.000000288 29 6 0.000000495 0.000000682 0.000000236 30 6 0.000000350 0.000000476 0.000000113 31 6 0.000000101 0.000000250 0.000000219 32 1 -0.000000387 0.000000250 0.000000807 33 1 -0.000000185 0.000000292 0.000000541 34 1 0.000000016 -0.000000001 0.000000064 35 1 0.000000136 -0.000000086 -0.000000309 36 1 -0.000000278 -0.000000710 -0.000000537 37 1 -0.000000475 -0.000000658 -0.000000390 38 1 -0.000000531 -0.000000700 -0.000000327 39 1 -0.000000145 -0.000000107 -0.000000046 40 1 -0.000000004 -0.000000092 -0.000000186 41 1 0.000000339 0.000000501 0.000000166 42 1 0.000000579 0.000000783 0.000000260 43 1 0.000000371 0.000000428 0.000000094 44 1 -0.000000228 -0.000000031 0.000000166 45 1 -0.000000138 -0.000000111 0.000000126 46 1 0.000000376 0.000000145 -0.000000342 47 1 0.000000382 -0.000000025 -0.000000552 48 1 0.000000481 0.000000243 -0.000000327 ------------------------------------------------------------------- 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 0.000000332 RMS 0.000000087 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= -5.46D-11 DEPred=-9.04D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.74482860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.17689 0.82311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 -0.00000 0.00000 -0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 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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 0.000017 0.000004 NO Predicted change in Energy=-3.324551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928250 6.666795 2 9 0 -2.010747 10.807674 2.820753 3 9 0 2.349023 9.406360 -0.071945 4 8 0 1.087312 8.425779 4.448302 5 7 0 1.127525 11.186780 5.096725 6 7 0 2.119149 10.907687 5.972517 7 7 0 2.735337 12.581996 4.589415 8 7 0 -0.487346 7.382554 6.488940 9 7 0 3.761469 4.252715 11.999750 10 6 0 3.055871 11.767511 5.628275 11 6 0 1.517482 12.184091 4.282642 12 6 0 -0.104810 10.428556 5.106723 13 6 0 -0.056366 9.192574 4.169300 14 6 0 -1.346834 8.332255 4.367485 15 6 0 -1.354420 7.107842 3.441628 16 6 0 -1.471171 7.876924 5.798361 17 6 0 -2.190562 7.235635 8.031525 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981973 4.723792 11.286244 20 6 0 0.123615 6.437372 8.684353 21 6 0 -0.112467 6.380355 10.061755 22 6 0 0.818395 5.817827 10.916926 23 6 0 2.013415 5.306411 10.402797 24 6 0 2.264308 5.366670 9.029854 25 6 0 1.324672 5.928375 8.182147 26 6 0 0.058722 9.653789 2.719804 27 6 0 1.168862 9.310351 1.952778 28 6 0 1.266863 9.753456 0.645390 29 6 0 0.295528 10.538311 0.050608 30 6 0 -0.817126 10.888800 0.804690 31 6 0 -0.912048 10.444206 2.109786 32 1 0 4.002387 11.814563 6.147894 33 1 0 0.888644 12.583468 3.500054 34 1 0 0.945320 8.005940 5.317361 35 1 0 -2.208103 8.961263 4.132524 36 1 0 -2.740506 7.011534 8.932604 37 1 0 -1.024835 6.794625 10.475516 38 1 0 0.629634 5.779459 11.983392 39 1 0 3.192161 4.971411 8.633051 40 1 0 1.514412 5.970805 7.116913 41 1 0 1.950858 8.701021 2.384544 42 1 0 0.412447 10.864224 -0.975670 43 1 0 -1.611963 11.500793 0.395477 44 1 0 -0.927142 11.085606 4.823345 45 1 0 -0.254350 10.104967 6.136238 46 1 0 -0.464707 6.500677 3.615414 47 1 0 -2.238544 6.494278 3.627268 48 1 0 -1.365816 7.414827 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654319 4.233239 4.794380 0.000000 5 N 5.468531 3.895192 5.601526 2.836405 0.000000 6 N 5.941230 5.196120 6.232363 3.089949 1.352118 7 N 7.652989 5.366720 5.653510 4.473257 2.188389 8 N 2.551933 5.244788 7.428727 2.780660 4.360987 9 N 9.344258 12.670436 13.201548 9.032715 10.132654 10 C 7.223336 5.871463 6.210247 4.053977 2.082861 11 C 6.630903 4.059561 5.231603 3.786475 1.345149 12 C 4.113032 3.000331 5.821063 2.421939 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847409 15 C 3.701011 3.808544 5.598559 2.951679 5.053428 16 C 1.736377 4.212670 7.168929 2.944442 4.266224 17 C 1.719250 6.320123 9.538664 5.000039 5.935849 18 C 2.540900 6.332730 8.802874 4.100830 5.337431 19 C 8.190255 11.558781 12.301850 8.003243 9.138892 20 C 3.985957 7.618192 9.509999 4.777720 6.036207 21 C 4.702077 8.696939 10.858522 6.093774 7.020743 22 C 6.074454 9.922230 11.660861 6.979744 7.924390 23 C 6.760552 10.195351 11.253552 6.785584 7.969815 24 C 6.291626 9.296965 9.958364 5.633302 7.115860 25 C 4.977299 7.979795 9.015304 4.498329 6.099961 26 C 5.268113 2.371569 3.619470 2.356631 3.023599 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678484 29 C 7.827868 3.614576 2.348014 4.942613 5.155194 30 C 6.912366 2.344316 3.604249 4.792626 4.721442 31 C 5.598893 1.358205 4.058528 3.679693 3.692299 32 H 8.002578 6.945608 6.871641 4.782272 3.124724 33 H 6.827778 3.467183 4.998589 4.269077 2.134750 34 H 4.145756 4.777143 5.742488 0.975546 3.193685 35 H 2.841846 2.273528 6.216355 3.353538 4.124200 36 H 2.455347 7.231733 10.616986 6.063105 6.863550 37 H 4.426094 8.698965 11.377741 6.591596 7.270150 38 H 6.772663 10.780006 12.705977 7.999379 8.770018 39 H 7.115431 9.742435 9.805948 5.820238 7.443060 40 H 4.917228 7.367431 8.011197 3.651136 5.606892 41 H 6.571764 4.508056 2.586576 2.254011 3.769986 42 H 8.859716 4.504208 2.586969 5.985058 6.122855 43 H 7.344887 2.553704 4.504946 5.759096 5.450241 44 H 4.190039 2.293866 6.125111 3.357583 2.075242 45 H 3.523569 3.817220 6.768097 2.732921 2.039728 46 H 4.200588 4.644561 5.473270 2.609307 5.166144 47 H 3.440313 4.394058 6.573444 3.932698 5.958968 48 H 4.593695 3.479804 4.883604 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414416 6.405316 0.000000 9 N 9.127617 11.195665 7.630029 0.000000 10 C 1.317289 1.358439 5.702892 9.877536 0.000000 11 C 2.201565 1.317425 5.651711 11.291411 2.085883 12 C 2.434166 3.601575 3.366747 10.030102 3.471991 13 C 3.305461 4.411154 2.973659 10.014690 4.294756 14 C 4.606736 5.896919 2.478149 10.049322 5.724891 15 C 5.736716 6.928916 3.180157 10.371380 6.778245 16 C 4.701729 6.426037 1.299698 8.886655 5.971575 17 C 6.024707 8.043393 2.302629 7.750567 7.337478 18 C 5.222953 7.351328 1.381473 6.858664 6.522143 19 C 8.198824 10.327619 6.489939 1.156987 9.035046 20 C 5.596421 7.832369 2.467079 5.385031 6.807946 21 C 6.496053 8.747390 3.729603 4.825977 7.662608 22 C 7.214278 9.458649 4.874463 3.504821 8.268910 23 C 7.142328 9.340809 5.087480 2.591568 8.101148 24 C 6.330185 8.485298 4.253426 3.507516 7.291644 25 C 5.505198 7.692097 2.874890 4.829069 6.604152 26 C 4.049415 4.385671 4.434307 11.357787 4.680804 27 C 4.428638 4.484345 5.199634 11.543091 4.807048 28 C 5.516967 5.070738 6.545648 12.860898 5.664460 29 C 6.207338 5.543472 7.212754 13.939277 6.343563 30 C 5.943779 5.459949 6.686794 13.796032 6.248136 31 C 4.931902 4.901236 5.360137 12.569315 5.465828 32 H 2.097562 2.150169 6.317967 9.564716 1.080791 33 H 3.230396 2.144058 6.154372 12.243341 3.145152 34 H 3.198005 4.967328 1.952880 8.165275 4.324408 35 H 5.089131 6.144595 3.317533 10.940724 6.149937 36 H 6.896257 8.937459 3.344529 7.700269 8.193650 37 H 6.861407 9.070762 4.065383 5.629680 8.054657 38 H 8.040398 10.265446 5.831515 3.484193 9.062611 39 H 6.593115 8.630219 4.893832 3.489312 7.431973 40 H 5.103739 7.182391 2.528719 5.642978 6.180124 41 H 4.215595 4.531978 4.952702 10.747926 4.598500 42 H 7.154860 6.270305 8.285654 14.942875 7.170474 43 H 6.736197 6.136541 7.440091 14.699237 7.017264 44 H 3.260696 3.963288 4.084142 10.962311 4.120352 45 H 2.510909 4.179302 2.755034 9.206325 3.738937 46 H 5.626187 6.940561 3.005890 9.654583 6.647226 47 H 6.630827 7.919944 3.470576 10.541500 7.735751 48 H 6.094854 6.952462 4.187742 11.337936 6.996746 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975925 2.527142 1.506716 2.481795 17 C 7.231247 4.806202 4.827130 3.916586 4.667186 18 C 6.671944 4.391133 4.280202 3.673765 4.351441 19 C 10.336887 8.958741 8.936018 8.923497 9.275021 20 C 7.371751 5.364808 5.292375 4.938436 5.488195 21 C 8.350942 6.398464 6.529376 6.144777 6.774789 22 C 9.221267 7.474596 7.595037 7.342053 7.890840 23 C 9.219802 7.666268 7.631694 7.541353 7.940110 24 C 8.340923 6.828350 6.606667 6.600964 6.881508 25 C 7.374096 5.635005 5.353989 5.240919 5.571463 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715936 3.580501 2.535355 3.621630 3.665334 28 C 4.381825 4.716008 3.805715 4.764999 4.657182 29 C 4.702326 5.073127 4.347236 5.118541 5.097986 30 C 4.384554 4.384826 3.844026 4.417014 4.640880 31 C 3.694741 3.103789 2.557414 3.121951 3.619505 32 H 3.128973 4.458040 5.221412 6.626499 7.627089 33 H 1.080455 2.865655 3.583169 4.880841 5.917536 34 H 4.342230 2.648813 1.931197 2.502542 3.100607 35 H 4.928401 2.743328 2.164446 1.092082 2.154363 36 H 8.155241 5.767174 5.886476 4.952468 5.664038 37 H 8.594266 6.547964 6.815897 6.306824 7.048568 38 H 10.055304 8.333193 8.554531 8.271955 8.869206 39 H 8.587978 7.285976 6.949548 7.077627 7.224030 40 H 6.829204 5.151144 4.640642 4.617632 4.799038 41 H 3.990283 3.823663 2.730554 3.865593 3.818443 42 H 5.532901 6.119874 5.430001 6.168893 6.061744 43 H 5.036901 5.061328 4.689296 5.087905 5.351951 44 H 2.734084 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177270 2.732126 4.177778 46 H 6.056027 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453494 2.418334 25 C 4.158848 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306995 6.776827 27 C 4.879856 7.248541 6.572460 10.556395 7.393285 28 C 6.129544 8.535116 7.920946 11.893986 8.770881 29 C 6.575779 8.987956 8.559432 12.933102 9.559750 30 C 5.868212 8.213348 7.964285 12.739837 9.098862 31 C 4.528701 6.855401 6.612107 11.493211 7.768671 32 H 6.751815 7.928888 7.026109 8.816060 7.098780 33 H 5.744780 7.656047 7.228766 11.259720 8.076925 34 H 2.467273 4.218272 3.204006 7.109713 3.804240 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821449 2.743447 2.723896 4.582591 2.157506 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779626 4.020341 2.684837 4.592614 2.146828 41 H 4.903423 7.154517 6.304340 9.804173 6.939057 42 H 7.639337 10.053451 9.635281 13.952129 10.629981 43 H 6.507181 8.765591 8.657463 13.625006 9.866911 44 H 3.397391 5.168261 5.019749 9.875369 6.133315 45 H 2.561052 3.946403 3.543889 8.121169 4.481852 46 H 2.769888 4.797997 4.201685 8.595263 5.103359 47 H 2.685930 4.466475 4.389507 9.436543 5.581859 48 H 3.436698 5.699856 5.407989 10.257096 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082098 9.041510 7.941078 6.731903 27 C 8.716776 9.626864 9.388697 8.175428 7.089928 28 C 10.096945 11.008849 10.748979 9.515147 8.452059 29 C 10.847955 11.858888 11.725687 10.547456 9.403860 30 C 10.320653 11.430092 11.458564 10.375089 9.144396 31 C 8.965937 10.097699 10.184758 9.151936 7.891084 32 H 7.860086 8.297126 8.025974 7.273371 6.779052 33 H 9.084974 10.039364 10.092995 9.195287 8.148765 34 H 5.125496 6.013242 5.855762 4.742160 3.559099 35 H 6.797687 8.066535 8.396159 7.543699 6.170766 36 H 2.929156 4.245968 5.260102 5.269078 4.273416 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281447 9.077269 8.707449 7.441525 6.456924 42 H 11.924989 12.925353 12.764086 11.565595 10.443197 43 H 11.041028 12.202608 12.315040 11.278538 10.015383 44 H 7.088302 8.241852 8.554313 7.783720 6.553567 45 H 5.413183 6.510401 6.809730 6.096565 4.911514 46 H 6.457078 7.444777 7.323656 6.168440 4.938062 47 H 6.777596 7.933573 8.086902 7.122859 5.810652 48 H 7.837589 8.941639 8.944128 7.835857 6.553252 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654488 5.647914 6.481420 7.248898 7.254968 33 H 3.143339 3.631236 4.037465 4.053780 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034483 4.986288 5.041557 4.089584 36 H 7.308629 8.323803 9.604950 10.027239 9.208451 37 H 8.336664 9.153046 10.518457 11.155145 10.503822 38 H 10.057357 10.647591 12.031168 12.851056 12.375858 39 H 8.167594 8.218649 9.506706 10.631989 10.600618 40 H 5.917598 6.159567 7.500022 8.501791 8.334680 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728903 3.973024 4.903426 4.957164 4.024975 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319369 3.650641 4.732859 5.439512 5.223025 47 H 4.010415 4.727007 5.639301 5.963910 5.412873 48 H 2.673589 3.195735 3.931866 4.243825 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506601 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953892 4.925401 0.000000 35 H 2.823180 7.125533 4.807310 3.501508 0.000000 36 H 7.853492 8.734432 8.586604 5.257769 5.208230 37 H 9.127847 8.318716 9.264403 5.652907 6.806466 38 H 11.028361 9.047153 10.877898 7.035115 8.933799 39 H 9.452460 7.325380 9.465583 5.024984 8.083100 40 H 7.139351 6.424836 7.563105 2.775613 5.630855 41 H 3.363095 5.297708 4.176847 3.177366 4.518862 42 H 3.383894 8.033429 4.818160 6.932242 6.048321 43 H 2.131928 8.044233 4.130813 6.555810 4.557425 44 H 2.788373 5.156168 2.700327 3.637926 2.575059 45 H 4.093893 4.587229 3.794584 2.552583 3.023256 46 H 4.244814 7.389571 6.232593 2.674064 3.059627 47 H 4.434441 8.579522 6.846439 3.908776 2.518378 48 H 3.076378 7.890705 5.746275 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949956 2.472308 0.000000 41 H 8.230452 8.829094 10.120229 7.382050 5.480864 42 H 11.088653 12.237527 13.922618 11.609460 9.521017 43 H 9.711313 11.140014 13.116334 11.557252 9.248388 44 H 6.064022 7.097119 9.046824 8.298548 6.114150 45 H 4.854890 5.511927 7.326709 6.668276 4.602340 46 H 5.806267 6.889205 8.469994 6.394374 4.056867 47 H 5.354075 6.961451 8.863534 7.541190 5.151342 48 H 6.693221 8.111949 9.929908 8.103391 5.716824 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462833 5.955845 4.499709 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491634 6.394372 6.056844 4.763876 4.403374 47 H 4.895422 6.878315 5.991850 4.922466 4.823798 48 H 3.557347 5.139903 4.555415 4.423385 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937680007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000020 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2247 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3516 3438. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 -0.000000446 -0.000000456 2 9 0.000000089 0.000000109 -0.000000015 3 9 0.000000628 0.000000836 0.000000334 4 8 0.000000122 0.000000217 0.000000134 5 7 -0.000000212 0.000000182 0.000000461 6 7 -0.000000333 0.000000043 0.000000395 7 7 -0.000000158 0.000000356 0.000000785 8 7 -0.000000108 -0.000000177 -0.000000363 9 7 -0.000000461 -0.000000429 -0.000000120 10 6 -0.000000324 0.000000283 0.000000768 11 6 -0.000000332 0.000000106 0.000000615 12 6 -0.000000101 0.000000040 0.000000147 13 6 0.000000110 0.000000123 0.000000010 14 6 0.000000166 -0.000000016 -0.000000214 15 6 0.000000377 0.000000102 -0.000000365 16 6 0.000000129 -0.000000233 -0.000000248 17 6 -0.000000312 -0.000000537 -0.000000445 18 6 -0.000000125 -0.000000359 -0.000000394 19 6 -0.000000307 -0.000000471 -0.000000088 20 6 -0.000000192 -0.000000417 -0.000000218 21 6 -0.000000362 -0.000000619 -0.000000243 22 6 -0.000000433 -0.000000618 -0.000000278 23 6 -0.000000343 -0.000000417 -0.000000135 24 6 -0.000000126 -0.000000238 -0.000000120 25 6 -0.000000050 -0.000000234 -0.000000245 26 6 0.000000216 0.000000292 0.000000108 27 6 0.000000363 0.000000491 0.000000189 28 6 0.000000418 0.000000694 0.000000286 29 6 0.000000504 0.000000630 0.000000222 30 6 0.000000371 0.000000448 0.000000144 31 6 0.000000303 0.000000254 0.000000043 32 1 -0.000000389 0.000000261 0.000000829 33 1 -0.000000126 0.000000306 0.000000555 34 1 0.000000071 0.000000064 -0.000000035 35 1 0.000000115 -0.000000097 -0.000000259 36 1 -0.000000285 -0.000000691 -0.000000554 37 1 -0.000000468 -0.000000739 -0.000000377 38 1 -0.000000558 -0.000000766 -0.000000303 39 1 -0.000000036 -0.000000091 -0.000000066 40 1 0.000000044 -0.000000058 -0.000000153 41 1 0.000000359 0.000000515 0.000000215 42 1 0.000000572 0.000000767 0.000000301 43 1 0.000000345 0.000000420 0.000000113 44 1 -0.000000174 -0.000000071 0.000000193 45 1 -0.000000209 -0.000000125 0.000000107 46 1 0.000000423 0.000000144 -0.000000337 47 1 0.000000422 -0.000000029 -0.000000565 48 1 0.000000485 0.000000194 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000836 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 0.000000131 RMS 0.000000035 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.96D-11 DEPred=-3.32D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.85677124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67905 0.32095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 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 0.000010 0.000004 NO Predicted change in Energy=-5.583132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928247 6.666792 2 9 0 -2.010742 10.807681 2.820761 3 9 0 2.349017 9.406361 -0.071949 4 8 0 1.087312 8.425772 4.448298 5 7 0 1.127530 11.186775 5.096723 6 7 0 2.119162 10.907675 5.972504 7 7 0 2.735335 12.581995 4.589408 8 7 0 -0.487348 7.382550 6.488939 9 7 0 3.761469 4.252731 11.999759 10 6 0 3.055880 11.767503 5.628259 11 6 0 1.517477 12.184092 4.282644 12 6 0 -0.104805 10.428548 5.106727 13 6 0 -0.056365 9.192570 4.169299 14 6 0 -1.346833 8.332253 4.367483 15 6 0 -1.354422 7.107841 3.441625 16 6 0 -1.471172 7.876921 5.798359 17 6 0 -2.190565 7.235632 8.031523 18 6 0 -0.870981 7.018644 7.765209 19 6 0 2.981972 4.723804 11.286251 20 6 0 0.123612 6.437371 8.684354 21 6 0 -0.112475 6.380346 10.061754 22 6 0 0.818387 5.817823 10.916927 23 6 0 2.013414 5.306418 10.402802 24 6 0 2.264312 5.366685 9.029860 25 6 0 1.324675 5.928386 8.182151 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168860 9.310350 1.952775 28 6 0 1.266859 9.753459 0.645389 29 6 0 0.295527 10.538319 0.050611 30 6 0 -0.817124 10.888810 0.804697 31 6 0 -0.912045 10.444211 2.109791 32 1 0 4.002401 11.814551 6.147869 33 1 0 0.888631 12.583475 3.500066 34 1 0 0.945320 8.005931 5.317356 35 1 0 -2.208102 8.961262 4.132523 36 1 0 -2.740509 7.011532 8.932601 37 1 0 -1.024848 6.794608 10.475513 38 1 0 0.629622 5.779448 11.983393 39 1 0 3.192170 4.971435 8.633060 40 1 0 1.514420 5.970821 7.116918 41 1 0 1.950854 8.701015 2.384538 42 1 0 0.412445 10.864235 -0.975666 43 1 0 -1.611960 11.500807 0.395487 44 1 0 -0.927140 11.085598 4.823358 45 1 0 -0.254337 10.104955 6.136242 46 1 0 -0.464710 6.500674 3.615412 47 1 0 -2.238546 6.494278 3.627263 48 1 0 -1.365815 7.414827 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468533 3.895185 5.601525 2.836408 0.000000 6 N 5.941239 5.196113 6.232351 3.089946 1.352118 7 N 7.652991 5.366707 5.653507 4.473263 2.188389 8 N 2.551934 5.244786 7.428730 2.780662 4.360988 9 N 9.344258 12.670430 13.201555 9.032716 10.132645 10 C 7.223344 5.871453 6.210235 4.053977 2.082861 11 C 6.630902 4.059549 5.231609 3.786483 1.345149 12 C 4.113031 3.000330 5.821064 2.421938 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847409 15 C 3.701011 3.808550 5.598558 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320120 9.538665 5.000042 5.935851 18 C 2.540900 6.332727 8.802876 4.100832 5.337431 19 C 8.190255 11.558775 12.301857 8.003244 9.138884 20 C 3.985957 7.618189 9.510003 4.777722 6.036205 21 C 4.702077 8.696936 10.858529 6.093780 7.020748 22 C 6.074454 9.922226 11.660868 6.979749 7.924392 23 C 6.760553 10.195346 11.253559 6.785585 7.969809 24 C 6.291627 9.296959 9.958368 5.633299 7.115848 25 C 4.977301 7.979790 9.015307 4.498327 6.099950 26 C 5.268112 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155189 30 C 6.912364 2.344316 3.604249 4.792626 4.721436 31 C 5.598891 1.358205 4.058528 3.679693 3.692293 32 H 8.002589 6.945598 6.871622 4.782270 3.124723 33 H 6.827771 3.467169 4.998607 4.269088 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193689 35 H 2.841846 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231729 10.616987 6.063107 6.863551 37 H 4.426093 8.698964 11.377749 6.591604 7.270161 38 H 6.772662 10.780003 12.705986 7.999385 8.770023 39 H 7.115433 9.742428 9.805950 5.820233 7.443042 40 H 4.917231 7.367425 8.011198 3.651128 5.606874 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859714 4.504208 2.586969 5.985059 6.122850 43 H 7.344885 2.553704 4.504946 5.759096 5.450234 44 H 4.190030 2.293867 6.125118 3.357583 2.075243 45 H 3.523574 3.817224 6.768096 2.732916 2.039727 46 H 4.200587 4.644567 5.473272 2.609305 5.166145 47 H 3.440313 4.394063 6.573442 3.932697 5.958969 48 H 4.593695 3.479812 4.883600 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405320 0.000000 9 N 9.127610 11.195664 7.630030 0.000000 10 C 1.317288 1.358439 5.702898 9.877533 0.000000 11 C 2.201565 1.317425 5.651713 11.291406 2.085883 12 C 2.434166 3.601575 3.366742 10.030089 3.471991 13 C 3.305458 4.411154 2.973658 10.014687 4.294754 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736713 6.928916 3.180158 10.371386 6.778243 16 C 4.701734 6.426040 1.299698 8.886656 5.971580 17 C 6.024717 8.043397 2.302629 7.750568 7.337487 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198818 10.327618 6.489940 1.156987 9.035045 20 C 5.596424 7.832373 2.467080 5.385032 6.807952 21 C 6.496066 8.747402 3.729605 4.825976 7.662624 22 C 7.214287 9.458658 4.874464 3.504820 8.268923 23 C 7.142325 9.340810 5.087481 2.591568 8.101149 24 C 6.330172 8.485292 4.253425 3.507516 7.291635 25 C 5.505186 7.692092 2.874890 4.829069 6.604145 26 C 4.049407 4.385666 4.434308 11.357786 4.680796 27 C 4.428628 4.484344 5.199636 11.543094 4.807039 28 C 5.516955 5.070733 6.545650 12.860902 5.664447 29 C 6.207325 5.543461 7.212755 13.939279 6.343548 30 C 5.943767 5.459935 6.686794 13.796031 6.248121 31 C 4.931893 4.901225 5.360137 12.569313 5.465816 32 H 2.097562 2.150169 6.317975 9.564716 1.080791 33 H 3.230396 2.144058 6.154372 12.243336 3.145152 34 H 3.198007 4.967336 1.952882 8.165275 4.324413 35 H 5.089133 6.144593 3.317532 10.940724 6.149937 36 H 6.896268 8.937463 3.344529 7.700270 8.193660 37 H 6.861429 9.070780 4.065385 5.629680 8.054682 38 H 8.040412 10.265460 5.831516 3.484193 9.062629 39 H 6.593092 8.630205 4.893832 3.489312 7.431954 40 H 5.103717 7.182378 2.528718 5.642978 6.180107 41 H 4.215587 4.531983 4.952704 10.747931 4.598495 42 H 7.154847 6.270293 8.285655 14.942878 7.170458 43 H 6.736186 6.136523 7.440091 14.699234 7.017248 44 H 3.260698 3.963289 4.084133 10.962292 4.120353 45 H 2.510910 4.179301 2.755027 9.206305 3.738937 46 H 5.626183 6.940563 3.005890 9.654590 6.647224 47 H 6.630826 7.919944 3.470578 10.541508 7.735751 48 H 6.094849 6.952459 4.187742 11.337941 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975923 2.527142 1.506716 2.481795 17 C 7.231246 4.806198 4.827130 3.916586 4.667186 18 C 6.671945 4.391128 4.280201 3.673765 4.351442 19 C 10.336883 8.958729 8.936015 8.923498 9.275025 20 C 7.371750 5.364800 5.292374 4.938437 5.488198 21 C 8.350947 6.398460 6.529378 6.144778 6.774790 22 C 9.221270 7.474591 7.595037 7.342054 7.890842 23 C 9.219799 7.666256 7.631692 7.541354 7.940115 24 C 8.340915 6.828335 6.606663 6.600964 6.881514 25 C 7.374089 5.634990 5.353985 5.240919 5.571469 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580503 2.535355 3.621629 3.665333 28 C 4.381828 4.716010 3.805715 4.764998 4.657182 29 C 4.702322 5.073127 4.347236 5.118541 5.097989 30 C 4.384546 4.384826 3.844026 4.417015 4.640884 31 C 3.694733 3.103789 2.557414 3.121952 3.619509 32 H 3.128973 4.458040 5.221409 6.626499 7.627085 33 H 1.080455 2.865655 3.583173 4.880840 5.917539 34 H 4.342237 2.648812 1.931196 2.502541 3.100604 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155239 5.767170 5.886476 4.952468 5.664039 37 H 8.594276 6.547967 6.815901 6.306826 7.048568 38 H 10.055310 8.333189 8.554533 8.271956 8.869207 39 H 8.587965 7.285956 6.949541 7.077627 7.224038 40 H 6.829191 5.151125 4.640634 4.617632 4.799046 41 H 3.990294 3.823665 2.730554 3.865591 3.818440 42 H 5.532896 6.119875 5.430001 6.168893 6.061747 43 H 5.036889 5.061328 4.689296 5.087906 5.351957 44 H 2.734084 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732129 4.177779 46 H 6.056030 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453493 2.418334 25 C 4.158849 3.753465 2.486646 3.719285 1.397793 26 C 3.869797 6.254688 5.767533 10.306995 6.776828 27 C 4.879857 7.248542 6.572462 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213346 7.964284 12.739836 9.098862 31 C 4.528701 6.855399 6.612106 11.493209 7.768669 32 H 6.751822 7.928902 7.026120 8.816062 7.098790 33 H 5.744778 7.656042 7.228764 11.259715 8.076923 34 H 2.467275 4.218274 3.204009 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821450 2.743444 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870458 4.631784 2.672999 3.401125 40 H 3.779627 4.020344 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804178 6.939061 42 H 7.639337 10.053450 9.635282 13.952131 10.629982 43 H 6.507181 8.765589 8.657462 13.625004 9.866910 44 H 3.397382 5.168250 5.019737 9.875351 6.133301 45 H 2.561052 3.946401 3.543882 8.121150 4.481840 46 H 2.769888 4.797997 4.201686 8.595269 5.103361 47 H 2.685930 4.466476 4.389509 9.436550 5.581863 48 H 3.436698 5.699856 5.407990 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040457 9.082100 9.041510 7.941076 6.731901 27 C 8.716781 9.626869 9.388701 8.175429 7.089928 28 C 10.096949 11.008854 10.748983 9.515149 8.452060 29 C 10.847958 11.858891 11.725689 10.547456 9.403860 30 C 10.320653 11.430093 11.458563 10.375087 9.144394 31 C 8.965937 10.097698 10.184756 9.151933 7.891081 32 H 7.860107 8.297145 8.025978 7.273363 6.779046 33 H 9.084975 10.039363 10.092991 9.195280 8.148759 34 H 5.125502 6.013246 5.855763 4.742157 3.559095 35 H 6.797688 8.066535 8.396159 7.543698 6.170765 36 H 2.929154 4.245967 5.260103 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281454 9.077276 8.707454 7.441527 6.456926 42 H 11.924992 12.925356 12.764089 11.565597 10.443198 43 H 11.041028 12.202607 12.315038 11.278535 10.015381 44 H 7.088291 8.241839 8.554296 7.783701 6.553549 45 H 5.413176 6.510391 6.809713 6.096542 4.911492 46 H 6.457079 7.444780 7.323661 6.168447 4.938068 47 H 6.777598 7.933576 8.086909 7.122868 5.810661 48 H 7.837590 8.941641 8.944132 7.835862 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647902 6.481403 7.248878 7.254951 33 H 3.143345 3.631251 4.037478 4.053785 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308629 8.323803 9.604950 10.027238 9.208449 37 H 8.336669 9.153052 10.518463 11.155149 10.503824 38 H 10.057360 10.647597 12.031175 12.851060 12.375859 39 H 8.167590 8.218648 9.506707 10.631988 10.600615 40 H 5.917593 6.159564 7.500021 8.501790 8.334677 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903433 4.957171 4.024981 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650642 4.732862 5.439517 5.223031 47 H 4.010415 4.727006 5.639300 5.963911 5.412877 48 H 2.673590 3.195732 3.931865 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953896 4.925410 0.000000 35 H 2.823180 7.125534 4.807305 3.501508 0.000000 36 H 7.853490 8.734447 8.586597 5.257772 5.208230 37 H 9.127849 8.318748 9.264407 5.652915 6.806468 38 H 11.028361 9.047179 10.877899 7.035122 8.933799 39 H 9.452455 7.325359 9.465573 5.024977 8.083100 40 H 7.139347 6.424818 7.563096 2.775603 5.630855 41 H 3.363095 5.297699 4.176866 3.177367 4.518860 42 H 3.383894 8.033407 4.818165 6.932242 6.048319 43 H 2.131928 8.044215 4.130804 6.555810 4.557424 44 H 2.788378 5.156169 2.700326 3.637924 2.575058 45 H 4.093895 4.587229 3.794583 2.552578 3.023263 46 H 4.244819 7.389568 6.232600 2.674060 3.059627 47 H 4.434445 8.579521 6.846440 3.908774 2.518378 48 H 3.076384 7.890698 5.746280 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317569 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280797 4.949933 4.294679 0.000000 40 H 4.741752 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829103 10.120238 7.382050 5.480862 42 H 11.088652 12.237531 13.922622 11.609461 9.521017 43 H 9.711310 11.140015 13.116333 11.557248 9.248386 44 H 6.064009 7.097112 9.046813 8.298526 6.114129 45 H 4.854888 5.511929 7.326702 6.668249 4.602313 46 H 5.806267 6.889204 8.469996 6.394383 4.056876 47 H 5.354076 6.961450 8.863535 7.541202 5.151354 48 H 6.693221 8.111949 9.929910 8.103397 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955852 4.499713 0.000000 45 H 4.572657 7.183337 6.061998 1.771437 0.000000 46 H 3.491633 6.394377 6.056850 4.763875 4.403372 47 H 4.895419 6.878317 5.991855 4.922464 4.823800 48 H 3.557341 5.139906 4.555422 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939750977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000002 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2855 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000100 -0.000000457 -0.000000488 2 9 0.000000119 0.000000080 -0.000000019 3 9 0.000000582 0.000000861 0.000000379 4 8 0.000000127 0.000000149 0.000000055 5 7 -0.000000174 0.000000077 0.000000484 6 7 -0.000000324 0.000000217 0.000000513 7 7 -0.000000287 0.000000378 0.000000832 8 7 0.000000045 -0.000000203 -0.000000095 9 7 -0.000000417 -0.000000471 -0.000000104 10 6 -0.000000311 0.000000154 0.000000719 11 6 -0.000000168 0.000000220 0.000000442 12 6 -0.000000122 0.000000008 0.000000216 13 6 0.000000093 0.000000145 0.000000034 14 6 0.000000138 -0.000000035 -0.000000280 15 6 0.000000398 0.000000065 -0.000000387 16 6 -0.000000029 -0.000000217 -0.000000370 17 6 -0.000000088 -0.000000535 -0.000000436 18 6 -0.000000141 -0.000000430 -0.000000304 19 6 -0.000000223 -0.000000523 0.000000035 20 6 -0.000000202 -0.000000399 -0.000000333 21 6 -0.000000397 -0.000000540 -0.000000446 22 6 -0.000000543 -0.000000533 -0.000000191 23 6 -0.000000324 -0.000000425 -0.000000244 24 6 -0.000000149 -0.000000240 -0.000000302 25 6 -0.000000223 -0.000000176 -0.000000127 26 6 0.000000261 0.000000286 0.000000114 27 6 0.000000341 0.000000515 0.000000227 28 6 0.000000536 0.000000630 0.000000224 29 6 0.000000472 0.000000639 0.000000241 30 6 0.000000332 0.000000436 0.000000118 31 6 0.000000194 0.000000287 0.000000124 32 1 -0.000000404 0.000000286 0.000000870 33 1 -0.000000137 0.000000273 0.000000519 34 1 0.000000072 0.000000096 0.000000032 35 1 0.000000127 -0.000000067 -0.000000267 36 1 -0.000000292 -0.000000706 -0.000000573 37 1 -0.000000440 -0.000000715 -0.000000366 38 1 -0.000000537 -0.000000749 -0.000000251 39 1 -0.000000052 -0.000000142 -0.000000057 40 1 0.000000034 -0.000000111 -0.000000147 41 1 0.000000384 0.000000526 0.000000231 42 1 0.000000579 0.000000770 0.000000278 43 1 0.000000344 0.000000410 0.000000106 44 1 -0.000000136 -0.000000013 0.000000105 45 1 -0.000000267 -0.000000163 0.000000112 46 1 0.000000415 0.000000145 -0.000000341 47 1 0.000000408 -0.000000021 -0.000000551 48 1 0.000000484 0.000000217 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 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 0.000000216 RMS 0.000000050 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= -4.18D-11 DEPred=-5.58D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.95045310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 0.00000 0.00000 0.00001 0.00001 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23100 D6 -0.87996 -0.00000 0.00000 0.00000 0.00000 -0.87996 D7 -2.97662 -0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 -0.00001 -0.00001 -3.11146 D13 0.03728 -0.00000 0.00000 -0.00001 -0.00001 0.03727 D14 -1.57842 -0.00000 0.00000 -0.00002 -0.00002 -1.57844 D15 2.56202 -0.00000 0.00000 -0.00002 -0.00002 2.56201 D16 0.52063 -0.00000 0.00000 -0.00002 -0.00002 0.52062 D17 1.52651 -0.00000 0.00000 -0.00001 -0.00001 1.52650 D18 -0.61623 -0.00000 0.00000 -0.00001 -0.00001 -0.61623 D19 -2.65762 -0.00000 0.00000 -0.00001 -0.00001 -2.65762 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13599 D24 0.00284 0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 0.00000 0.00000 -0.00000 -0.00000 -3.12036 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01218 D29 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D30 0.90252 -0.00000 0.00000 -0.00001 -0.00001 0.90250 D31 3.02019 0.00000 0.00000 -0.00001 -0.00001 3.02018 D32 -1.14488 -0.00000 0.00000 -0.00001 -0.00001 -1.14490 D33 3.03231 -0.00000 0.00000 -0.00001 -0.00001 3.03230 D34 -1.13320 -0.00000 0.00000 -0.00001 -0.00001 -1.13321 D35 0.98491 -0.00000 0.00000 -0.00001 -0.00001 0.98490 D36 -1.16024 -0.00000 0.00000 -0.00001 -0.00001 -1.16025 D37 0.95743 -0.00000 0.00000 -0.00001 -0.00001 0.95742 D38 3.07554 -0.00000 0.00000 -0.00001 -0.00001 3.07553 D39 -1.04444 -0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08537 -0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12509 -0.00000 0.00000 -0.00000 -0.00000 3.12509 D43 -1.02828 -0.00000 0.00000 -0.00000 -0.00000 -1.02829 D44 1.03672 -0.00000 0.00000 -0.00000 -0.00000 1.03672 D45 1.01570 -0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D47 -1.07267 -0.00000 0.00000 -0.00000 -0.00000 -1.07267 D48 -0.01563 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06311 D51 -1.06035 -0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04928 -0.00000 0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 0.00000 0.00000 -1.14490 D58 0.95045 0.00000 0.00000 0.00000 0.00000 0.95046 D59 3.04298 0.00000 0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 0.00000 0.00000 0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38021 -0.00000 0.00000 -0.00001 -0.00001 2.38020 D64 -0.79137 -0.00000 0.00000 -0.00001 -0.00001 -0.79138 D65 -1.75135 -0.00000 0.00000 -0.00001 -0.00001 -1.75136 D66 1.36025 -0.00000 0.00000 -0.00001 -0.00001 1.36024 D67 0.31942 -0.00000 0.00000 -0.00001 -0.00001 0.31941 D68 -2.85217 -0.00000 0.00000 -0.00001 -0.00001 -2.85217 D69 -0.01223 0.00000 0.00000 0.00000 0.00000 -0.01223 D70 -3.13919 0.00000 0.00000 0.00001 0.00001 -3.13919 D71 3.10549 -0.00000 0.00000 -0.00001 -0.00001 3.10549 D72 -0.02147 0.00000 0.00000 -0.00000 -0.00000 -0.02147 D73 2.84657 -0.00000 0.00000 -0.00006 -0.00006 2.84651 D74 -0.29805 -0.00000 0.00000 -0.00006 -0.00006 -0.29811 D75 -0.31038 -0.00000 0.00000 -0.00006 -0.00006 -0.31044 D76 2.82819 -0.00000 0.00000 -0.00007 -0.00007 2.82812 D77 3.12713 -0.00000 0.00000 -0.00000 -0.00000 3.12713 D78 -0.03324 -0.00000 0.00000 -0.00001 -0.00001 -0.03325 D79 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D80 3.11134 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13026 0.00000 0.00000 0.00000 0.00000 -3.13025 D82 0.00461 0.00000 0.00000 0.00000 0.00000 0.00462 D83 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D84 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D86 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13075 -0.00000 0.00000 0.00000 0.00000 -3.13074 D93 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D95 -0.00470 0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.393915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928250 6.666794 2 9 0 -2.010754 10.807661 2.820747 3 9 0 2.349031 9.406378 -0.071941 4 8 0 1.087316 8.425789 4.448305 5 7 0 1.127514 11.186787 5.096729 6 7 0 2.119126 10.907705 5.972538 7 7 0 2.735326 12.582007 4.589434 8 7 0 -0.487340 7.382552 6.488937 9 7 0 3.761462 4.252693 11.999745 10 6 0 3.055849 11.767530 5.628302 11 6 0 1.517477 12.184096 4.282646 12 6 0 -0.104820 10.428560 5.106719 13 6 0 -0.056366 9.192577 4.169298 14 6 0 -1.346828 8.332250 4.367481 15 6 0 -1.354405 7.107837 3.441625 16 6 0 -1.471166 7.876920 5.798357 17 6 0 -2.190555 7.235638 8.031525 18 6 0 -0.870972 7.018648 7.765209 19 6 0 2.981968 4.723775 11.286240 20 6 0 0.123620 6.437371 8.684351 21 6 0 -0.112436 6.380411 10.061759 22 6 0 0.818423 5.817878 10.916930 23 6 0 2.013413 5.306399 10.402794 24 6 0 2.264280 5.366603 9.029843 25 6 0 1.324647 5.928314 8.182137 26 6 0 0.058723 9.653791 2.719803 27 6 0 1.168867 9.310361 1.952779 28 6 0 1.266867 9.753465 0.645391 29 6 0 0.295528 10.538312 0.050606 30 6 0 -0.817131 10.888793 0.804686 31 6 0 -0.912052 10.444200 2.109782 32 1 0 4.002358 11.814589 6.147935 33 1 0 0.888647 12.583465 3.500047 34 1 0 0.945324 8.005949 5.317364 35 1 0 -2.208101 8.961252 4.132517 36 1 0 -2.740497 7.011535 8.932604 37 1 0 -1.024779 6.794733 10.475523 38 1 0 0.629684 5.779554 11.983402 39 1 0 3.192110 4.971295 8.633035 40 1 0 1.514365 5.970701 7.116896 41 1 0 1.950866 8.701037 2.384547 42 1 0 0.412445 10.864225 -0.975672 43 1 0 -1.611972 11.500780 0.395470 44 1 0 -0.927151 11.085608 4.823334 45 1 0 -0.254366 10.104973 6.136234 46 1 0 -0.464690 6.500675 3.615415 47 1 0 -2.238527 6.494269 3.627260 48 1 0 -1.365796 7.414823 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654316 4.233237 4.794383 0.000000 5 N 5.468519 3.895197 5.601528 2.836402 0.000000 6 N 5.941210 5.196124 6.232381 3.089955 1.352118 7 N 7.652977 5.366734 5.653518 4.473254 2.188389 8 N 2.551934 5.244787 7.428728 2.780660 4.360987 9 N 9.344255 12.670442 13.201555 9.032721 10.132669 10 C 7.223318 5.871472 6.210266 4.053979 2.082861 11 C 6.630896 4.059574 5.231600 3.786470 1.345149 12 C 4.113023 3.000328 5.821062 2.421939 1.446947 13 C 4.043262 2.871711 4.880549 1.404925 2.497714 14 C 2.845592 2.993467 5.875508 2.437281 3.847409 15 C 3.701018 3.808541 5.598560 2.951678 5.053427 16 C 1.736377 4.212667 7.168929 2.944440 4.266221 17 C 1.719250 6.320118 9.538664 5.000037 5.935840 18 C 2.540899 6.332726 8.802874 4.100827 5.337425 19 C 8.190252 11.558786 12.301856 8.003248 9.138905 20 C 3.985955 7.618191 9.510000 4.777719 6.036207 21 C 4.702078 8.696920 10.858507 6.093754 7.020701 22 C 6.074454 9.922216 11.660848 6.979729 7.924359 23 C 6.760549 10.195354 11.253556 6.785587 7.969824 24 C 6.291621 9.296984 9.958386 5.633326 7.115910 25 C 4.977294 7.979814 9.015326 4.498356 6.100012 26 C 5.268110 2.371569 3.619470 2.356632 3.023602 27 C 6.426089 3.620120 2.345527 2.648918 3.661572 28 C 7.587671 4.072629 1.343917 4.032012 4.678487 29 C 7.827865 3.614577 2.348014 4.942614 5.155199 30 C 6.912362 2.344317 3.604249 4.792626 4.721449 31 C 5.598888 1.358205 4.058528 3.679693 3.692305 32 H 8.002557 6.945617 6.871668 4.782277 3.124723 33 H 6.827776 3.467197 4.998570 4.269066 2.134750 34 H 4.145752 4.777142 5.742491 0.975546 3.193682 35 H 2.841846 2.273524 6.216354 3.353538 4.124201 36 H 2.455349 7.231729 10.616987 6.063102 6.863540 37 H 4.426096 8.698928 11.377710 6.591559 7.270071 38 H 6.772665 10.779983 12.705955 7.999355 8.769964 39 H 7.115425 9.742467 9.805985 5.820279 7.443142 40 H 4.917220 7.367466 8.011238 3.651193 5.606986 41 H 6.571764 4.508056 2.586576 2.254014 3.769986 42 H 8.859713 4.504208 2.586970 5.985060 6.122861 43 H 7.344882 2.553705 4.504946 5.759097 5.450249 44 H 4.190036 2.293862 6.125104 3.357583 2.075243 45 H 3.523555 3.817214 6.768098 2.732924 2.039727 46 H 4.200593 4.644560 5.473274 2.609309 5.166145 47 H 3.440324 4.394052 6.573443 3.932698 5.958968 48 H 4.593701 3.479800 4.883601 3.355285 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414412 6.405312 0.000000 9 N 9.127633 11.195676 7.630029 0.000000 10 C 1.317288 1.358439 5.702887 9.877548 0.000000 11 C 2.201566 1.317425 5.651711 11.291424 2.085883 12 C 2.434165 3.601576 3.366752 10.030119 3.471991 13 C 3.305465 4.411156 2.973660 10.014697 4.294759 14 C 4.606735 5.896921 2.478149 10.049322 5.724892 15 C 5.736718 6.928918 3.180155 10.371372 6.778247 16 C 4.701722 6.426034 1.299698 8.886655 5.971568 17 C 6.024687 8.043380 2.302629 7.750564 7.337458 18 C 5.222941 7.351319 1.381473 6.858662 6.522129 19 C 8.198836 10.327626 6.489939 1.156987 9.035054 20 C 5.596415 7.832363 2.467079 5.385031 6.807936 21 C 6.495997 8.747336 3.729597 4.825977 7.662546 22 C 7.214234 9.458603 4.874458 3.504821 8.268858 23 C 7.142336 9.340813 5.087479 2.591568 8.101151 24 C 6.330245 8.485351 4.253430 3.507516 7.291703 25 C 5.505257 7.692150 2.874896 4.829069 6.604209 26 C 4.049426 4.385679 4.434308 11.357793 4.680815 27 C 4.428652 4.484352 5.199635 11.543097 4.807063 28 C 5.516984 5.070749 6.545648 12.860905 5.664479 29 C 6.207354 5.543488 7.212754 13.939284 6.343583 30 C 5.943791 5.459967 6.686793 13.796039 6.248154 31 C 4.931912 4.901250 5.360137 12.569322 5.465841 32 H 2.097562 2.150169 6.317960 9.564726 1.080791 33 H 3.230396 2.144058 6.154373 12.243353 3.145153 34 H 3.198007 4.967323 1.952879 8.165279 4.324407 35 H 5.089130 6.144600 3.317534 10.940726 6.149938 36 H 6.896235 8.937445 3.344529 7.700261 8.193627 37 H 6.861308 9.070666 4.065371 5.629682 8.054551 38 H 8.040326 10.265372 5.831508 3.484193 9.062528 39 H 6.593216 8.630313 4.893839 3.489311 7.432079 40 H 5.103851 7.182492 2.528731 5.642979 6.180236 41 H 4.215611 4.531979 4.952704 10.747933 4.598512 42 H 7.154877 6.270323 8.285653 14.942882 7.170496 43 H 6.736209 6.136561 7.440090 14.699244 7.017282 44 H 3.260694 3.963289 4.084152 10.962331 4.120350 45 H 2.510904 4.179300 2.755041 9.206347 3.738933 46 H 5.626192 6.940563 3.005886 9.654573 6.647230 47 H 6.630828 7.919946 3.470576 10.541491 7.735753 48 H 6.094856 6.952463 4.187739 11.337928 6.996749 11 12 13 14 15 11 C 0.000000 12 C 2.528409 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975925 2.527142 1.506716 2.481796 17 C 7.231240 4.806198 4.827128 3.916587 4.667190 18 C 6.671940 4.391134 4.280201 3.673764 4.351441 19 C 10.336898 8.958757 8.936024 8.923497 9.275013 20 C 7.371749 5.364814 5.292377 4.938436 5.488192 21 C 8.350899 6.398437 6.529358 6.144770 6.774793 22 C 9.221232 7.474578 7.595024 7.342048 7.890841 23 C 9.219809 7.666280 7.631699 7.541352 7.940104 24 C 8.340972 6.828393 6.606691 6.600968 6.881494 25 C 7.374146 5.635050 5.354015 5.240924 5.571449 26 C 3.312535 2.514832 1.525451 2.537102 2.999973 27 C 3.715934 3.580501 2.535355 3.621631 3.665334 28 C 4.381826 4.716008 3.805715 4.764999 4.657182 29 C 4.702332 5.073125 4.347236 5.118540 5.097984 30 C 4.384565 4.384825 3.844025 4.417013 4.640877 31 C 3.694751 3.103787 2.557414 3.121949 3.619502 32 H 3.128973 4.458039 5.221416 6.626499 7.627092 33 H 1.080455 2.865656 3.583164 4.880842 5.917533 34 H 4.342225 2.648815 1.931197 2.502541 3.100605 35 H 4.928407 2.743328 2.164446 1.092082 2.154363 36 H 8.155234 5.767170 5.886475 4.952469 5.664043 37 H 8.594186 6.547907 6.815860 6.306810 7.048575 38 H 10.055246 8.333158 8.554508 8.271947 8.869211 39 H 8.588060 7.286041 6.949587 7.077636 7.224012 40 H 6.829295 5.151222 4.640691 4.617643 4.799014 41 H 3.990277 3.823664 2.730555 3.865594 3.818444 42 H 5.532908 6.119873 5.430001 6.168891 6.061742 43 H 5.036915 5.061327 4.689296 5.087903 5.351948 44 H 2.734086 1.090068 2.183941 2.822217 4.232532 45 H 3.301207 1.089483 2.177270 2.732125 4.177778 46 H 6.056027 4.216844 2.778462 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246035 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607392 5.701689 0.000000 20 C 3.597861 2.533538 1.473743 4.228049 0.000000 21 C 4.718292 3.028505 2.501373 3.717409 1.398649 22 C 5.973413 4.403358 3.772168 2.452423 2.418870 23 C 6.320657 5.197906 4.267122 1.434583 2.793468 24 C 5.540555 4.933101 3.762759 2.453494 2.418333 25 C 4.158851 3.753455 2.486644 3.719286 1.397793 26 C 3.869796 6.254687 5.767532 10.307001 6.776828 27 C 4.879857 7.248541 6.572460 10.556401 7.393286 28 C 6.129544 8.535116 7.920946 11.893992 8.770882 29 C 6.575778 8.987955 8.559430 12.933108 9.559750 30 C 5.868210 8.213345 7.964282 12.739842 9.098862 31 C 4.528699 6.855397 6.612105 11.493216 7.768670 32 H 6.751807 7.928863 7.026091 8.816066 7.098767 33 H 5.744781 7.656045 7.228765 11.259730 8.076926 34 H 2.467271 4.218268 3.204003 7.109717 3.804239 35 H 2.119875 4.263838 4.331059 9.801468 5.703165 36 H 3.490501 1.079167 2.204084 6.596973 2.931630 37 H 4.821439 2.743457 2.723894 4.582592 2.157504 38 H 6.860561 5.068655 4.645479 2.670945 3.401847 39 H 6.182572 5.870447 4.631783 2.672999 3.401124 40 H 3.779631 4.020329 2.684834 4.592615 2.146827 41 H 4.903425 7.154518 6.304341 9.804179 6.939059 42 H 7.639336 10.053450 9.635279 13.952135 10.629981 43 H 6.507179 8.765588 8.657461 13.625012 9.866911 44 H 3.397396 5.168264 5.019755 9.875388 6.133325 45 H 2.561050 3.946396 3.543890 8.121189 4.481861 46 H 2.769888 4.798000 4.201684 8.595253 5.103354 47 H 2.685932 4.466484 4.389510 9.436535 5.581858 48 H 3.436698 5.699860 5.407988 10.257088 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040437 9.082085 9.041514 7.941100 6.731927 27 C 8.716760 9.626851 9.388702 8.175451 7.089952 28 C 10.096929 11.008836 10.748983 9.515169 8.452081 29 C 10.847938 11.858875 11.725691 10.547477 9.403880 30 C 10.320635 11.430079 11.458568 10.375109 9.144416 31 C 8.965918 10.097685 10.184762 9.151957 7.891105 32 H 7.860015 8.297065 8.025974 7.273434 6.779111 33 H 9.084938 10.039335 10.093002 9.195331 8.148809 34 H 5.125477 6.013227 5.855765 4.742183 3.559126 35 H 6.797681 8.066530 8.396160 7.543706 6.170773 36 H 2.929166 4.245972 5.260095 5.269065 4.273402 37 H 1.084082 2.132248 3.383939 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281431 9.077257 8.707454 7.441548 6.456949 42 H 11.924972 12.925340 12.764090 11.565616 10.443217 43 H 11.041011 12.202595 12.315043 11.278557 10.015403 44 H 7.088282 8.241840 8.554329 7.783764 6.553613 45 H 5.413155 6.510385 6.809748 6.096614 4.911566 46 H 6.457081 7.444777 7.323646 6.168422 4.938043 47 H 6.777611 7.933583 8.086896 7.122837 5.810629 48 H 7.837589 8.941638 8.944121 7.835844 6.553240 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382010 32 H 5.654502 5.647934 6.481445 7.248923 7.254990 33 H 3.143334 3.631222 4.037451 4.053774 3.612003 34 H 3.201370 3.615507 4.998453 5.879952 5.637490 35 H 2.759322 4.034482 4.986287 5.041554 4.089581 36 H 7.308628 8.323803 9.604950 10.027237 9.208449 37 H 8.336629 9.153013 10.518424 11.155111 10.503787 38 H 10.057334 10.647569 12.031146 12.851033 12.375835 39 H 8.167631 8.218688 9.506744 10.632025 10.600653 40 H 5.917641 6.159611 7.500063 8.501829 8.334717 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728899 3.973019 4.903420 4.957157 4.024969 45 H 3.460288 4.489799 5.708508 6.125768 5.418162 46 H 3.319371 3.650644 4.732862 5.439514 5.223025 47 H 4.010413 4.727007 5.639299 5.963905 5.412867 48 H 2.673585 3.195731 3.931863 4.243821 3.859664 31 32 33 34 35 31 C 0.000000 32 H 6.506616 0.000000 33 H 3.122789 4.159047 0.000000 34 H 4.436608 4.953892 4.925394 0.000000 35 H 2.823178 7.125534 4.807316 3.501507 0.000000 36 H 7.853489 8.734403 8.586603 5.257765 5.208232 37 H 9.127811 8.318599 9.264334 5.652872 6.806451 38 H 11.028338 9.047057 10.877847 7.035093 8.933791 39 H 9.452494 7.325497 9.465655 5.025022 8.083112 40 H 7.139389 6.424953 7.563185 2.775673 5.630868 41 H 3.363095 5.297727 4.176829 3.177369 4.518863 42 H 3.383894 8.033457 4.818155 6.932243 6.048319 43 H 2.131928 8.044254 4.130824 6.555810 4.557422 44 H 2.788368 5.156165 2.700331 3.637929 2.575063 45 H 4.093890 4.587224 3.794586 2.552588 3.023252 46 H 4.244814 7.389577 6.232589 2.674064 3.059627 47 H 4.434436 8.579524 6.846437 3.908776 2.518376 48 H 3.076373 7.890710 5.746270 3.772777 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317604 0.000000 38 H 4.709911 2.457954 0.000000 39 H 6.280776 4.949934 4.294679 0.000000 40 H 4.741727 4.290298 4.949957 2.472310 0.000000 41 H 8.230453 8.829063 10.120208 7.382091 5.480912 42 H 11.088652 12.237494 13.922595 11.609496 9.521054 43 H 9.711310 11.139980 13.116311 11.557286 9.248423 44 H 6.064025 7.097069 9.046796 8.298612 6.114222 45 H 4.854883 5.511865 7.326675 6.668348 4.602425 46 H 5.806270 6.889213 8.469998 6.394348 4.056834 47 H 5.354084 6.961478 8.863552 7.541157 5.151299 48 H 6.693226 8.111952 9.929910 8.103374 5.716805 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462829 5.955837 4.499703 0.000000 45 H 4.572662 7.183335 6.061991 1.771438 0.000000 46 H 3.491639 6.394374 6.056843 4.763880 4.403376 47 H 4.895424 6.878310 5.991843 4.922468 4.823798 48 H 3.557344 5.139899 4.555410 4.423383 4.740545 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934429132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000029 0.000014 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000320 -0.000000433 -0.000000446 2 9 0.000000055 0.000000126 -0.000000145 3 9 0.000000721 0.000000788 0.000000247 4 8 0.000000376 0.000000288 0.000000084 5 7 -0.000000587 0.000000639 0.000000545 6 7 0.000000044 -0.000000261 0.000000227 7 7 -0.000000241 0.000000296 0.000000772 8 7 -0.000000360 -0.000000164 -0.000000650 9 7 -0.000000525 -0.000000389 -0.000000175 10 6 -0.000000264 0.000000527 0.000000992 11 6 -0.000000428 -0.000000344 0.000000486 12 6 0.000000029 0.000000094 0.000000020 13 6 -0.000000222 0.000000050 0.000000249 14 6 0.000000311 0.000000169 -0.000000140 15 6 0.000000095 0.000000052 -0.000000355 16 6 0.000000263 -0.000000294 -0.000000077 17 6 -0.000000318 -0.000000409 -0.000000584 18 6 -0.000000053 -0.000000431 -0.000000266 19 6 -0.000000307 -0.000000460 -0.000000088 20 6 -0.000000262 -0.000000340 -0.000000277 21 6 -0.000000340 -0.000000739 -0.000000075 22 6 -0.000000564 -0.000000549 -0.000000362 23 6 -0.000000225 -0.000000489 -0.000000076 24 6 -0.000000235 -0.000000195 -0.000000132 25 6 0.000000260 -0.000000276 -0.000000320 26 6 0.000000349 0.000000253 0.000000018 27 6 0.000000474 0.000000386 0.000000189 28 6 0.000000264 0.000000776 0.000000464 29 6 0.000000522 0.000000596 0.000000094 30 6 0.000000391 0.000000434 0.000000267 31 6 0.000000245 0.000000432 -0.000000096 32 1 -0.000000326 0.000000254 0.000000836 33 1 -0.000000048 0.000000375 0.000000627 34 1 0.000000095 0.000000044 -0.000000090 35 1 0.000000076 -0.000000097 -0.000000187 36 1 -0.000000313 -0.000000640 -0.000000582 37 1 -0.000000435 -0.000000792 -0.000000312 38 1 -0.000000589 -0.000000757 -0.000000267 39 1 0.000000020 -0.000000083 -0.000000100 40 1 0.000000092 -0.000000076 -0.000000098 41 1 0.000000338 0.000000530 0.000000257 42 1 0.000000578 0.000000767 0.000000330 43 1 0.000000321 0.000000431 0.000000153 44 1 -0.000000223 -0.000000156 0.000000265 45 1 -0.000000261 -0.000000132 0.000000112 46 1 0.000000517 0.000000129 -0.000000319 47 1 0.000000515 -0.000000025 -0.000000596 48 1 0.000000495 0.000000096 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000992 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 0.000000430 RMS 0.000000106 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= 1.01D-10 DEPred=-2.39D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.84405155D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25763 0.74237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91293 0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 -0.00000 0.00000 2.09047 A55 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0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 -0.00000 0.00000 2.13907 A75 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 -0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 -0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 A85 3.14339 0.00000 -0.00000 0.00000 0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D2 3.11399 -0.00000 -0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 -0.00000 -0.00000 0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 -0.00000 0.00000 -0.00000 1.23100 D6 -0.87996 0.00000 -0.00000 0.00000 -0.00000 -0.87996 D7 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0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.308348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928257 6.666799 2 9 0 -2.010749 10.807669 2.820748 3 9 0 2.349026 9.406362 -0.071943 4 8 0 1.087313 8.425784 4.448304 5 7 0 1.127522 11.186785 5.096724 6 7 0 2.119142 10.907696 5.972521 7 7 0 2.735333 12.582001 4.589416 8 7 0 -0.487344 7.382555 6.488941 9 7 0 3.761465 4.252698 11.999745 10 6 0 3.055865 11.767520 5.628279 11 6 0 1.517480 12.184094 4.282639 12 6 0 -0.104813 10.428560 5.106721 13 6 0 -0.056366 9.192576 4.169300 14 6 0 -1.346832 8.332256 4.367486 15 6 0 -1.354416 7.107841 3.441631 16 6 0 -1.471169 7.876927 5.798362 17 6 0 -2.190559 7.235642 8.031529 18 6 0 -0.870976 7.018650 7.765212 19 6 0 2.981970 4.723779 11.286241 20 6 0 0.123616 6.437372 8.684354 21 6 0 -0.112462 6.380360 10.061756 22 6 0 0.818398 5.817829 10.916926 23 6 0 2.013414 5.306403 10.402796 24 6 0 2.264303 5.366658 9.029851 25 6 0 1.324668 5.928367 8.182146 26 6 0 0.058722 9.653789 2.719804 27 6 0 1.168864 9.310353 1.952779 28 6 0 1.266865 9.753456 0.645390 29 6 0 0.295529 10.538306 0.050606 30 6 0 -0.817127 10.888794 0.804687 31 6 0 -0.912049 10.444202 2.109784 32 1 0 4.002378 11.814575 6.147902 33 1 0 0.888644 12.583467 3.500047 34 1 0 0.945321 8.005945 5.317363 35 1 0 -2.208102 8.961262 4.132524 36 1 0 -2.740502 7.011543 8.932608 37 1 0 -1.024826 6.794638 10.475519 38 1 0 0.629640 5.779464 11.983393 39 1 0 3.192153 4.971391 8.633047 40 1 0 1.514406 5.970793 7.116911 41 1 0 1.950861 8.701026 2.384547 42 1 0 0.412447 10.864217 -0.975673 43 1 0 -1.611966 11.500784 0.395471 44 1 0 -0.927145 11.085609 4.823340 45 1 0 -0.254355 10.104973 6.136236 46 1 0 -0.464702 6.500678 3.615418 47 1 0 -2.238538 6.494276 3.627271 48 1 0 -1.365811 7.414825 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900078 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654318 4.233238 4.794380 0.000000 5 N 5.468525 3.895195 5.601526 2.836404 0.000000 6 N 5.941222 5.196122 6.232367 3.089950 1.352118 7 N 7.652983 5.366725 5.653511 4.473256 2.188389 8 N 2.551934 5.244789 7.428727 2.780661 4.360989 9 N 9.344257 12.670442 13.201548 9.032718 10.132666 10 C 7.223329 5.871467 6.210251 4.053977 2.082861 11 C 6.630899 4.059565 5.231600 3.786473 1.345149 12 C 4.113027 3.000331 5.821063 2.421939 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847409 15 C 3.701015 3.808542 5.598560 2.951679 5.053428 16 C 1.736377 4.212670 7.168929 2.944442 4.266223 17 C 1.719250 6.320122 9.538663 5.000038 5.935846 18 C 2.540900 6.332730 8.802873 4.100829 5.337431 19 C 8.190255 11.558786 12.301850 8.003246 9.138903 20 C 3.985957 7.618194 9.509998 4.777720 6.036211 21 C 4.702077 8.696940 10.858520 6.093773 7.020743 22 C 6.074454 9.922232 11.660859 6.979743 7.924393 23 C 6.760552 10.195355 11.253552 6.785585 7.969824 24 C 6.291625 9.296970 9.958365 5.633306 7.115873 25 C 4.977298 7.979799 9.015305 4.498333 6.099972 26 C 5.268112 2.371569 3.619470 2.356631 3.023600 27 C 6.426090 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678485 29 C 7.827867 3.614576 2.348014 4.942613 5.155196 30 C 6.912365 2.344316 3.604249 4.792626 4.721445 31 C 5.598891 1.358205 4.058528 3.679693 3.692301 32 H 8.002570 6.945611 6.871647 4.782273 3.124723 33 H 6.827775 3.467187 4.998582 4.269073 2.134750 34 H 4.145754 4.777143 5.742488 0.975546 3.193685 35 H 2.841846 2.273527 6.216355 3.353538 4.124200 36 H 2.455347 7.231732 10.616986 6.063104 6.863546 37 H 4.426095 8.698964 11.377738 6.591592 7.270144 38 H 6.772663 10.780008 12.705975 7.999378 8.770019 39 H 7.115430 9.742441 9.805951 5.820245 7.443078 40 H 4.917227 7.367435 8.011200 3.651144 5.606907 41 H 6.571764 4.508056 2.586576 2.254011 3.769985 42 H 8.859715 4.504208 2.586969 5.985059 6.122857 43 H 7.344886 2.553704 4.504946 5.759096 5.450244 44 H 4.190036 2.293867 6.125109 3.357583 2.075242 45 H 3.523562 3.817219 6.768097 2.732922 2.039728 46 H 4.200591 4.644560 5.473271 2.609307 5.166144 47 H 3.440318 4.394056 6.573444 3.932698 5.958968 48 H 4.593697 3.479802 4.883604 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414417 6.405317 0.000000 9 N 9.127631 11.195679 7.630029 0.000000 10 C 1.317288 1.358439 5.702893 9.877551 0.000000 11 C 2.201565 1.317425 5.651713 11.291423 2.085883 12 C 2.434165 3.601575 3.366750 10.030113 3.471991 13 C 3.305462 4.411154 2.973660 10.014694 4.294757 14 C 4.606735 5.896919 2.478149 10.049322 5.724891 15 C 5.736716 6.928916 3.180155 10.371374 6.778246 16 C 4.701727 6.426036 1.299698 8.886655 5.971573 17 C 6.024701 8.043389 2.302629 7.750567 7.337472 18 C 5.222952 7.351328 1.381473 6.858664 6.522141 19 C 8.198836 10.327630 6.489940 1.156987 9.035058 20 C 5.596424 7.832372 2.467079 5.385032 6.807948 21 C 6.496051 8.747388 3.729603 4.825977 7.662605 22 C 7.214280 9.458650 4.874463 3.504821 8.268910 23 C 7.142338 9.340818 5.087480 2.591568 8.101157 24 C 6.330201 8.485312 4.253426 3.507516 7.291660 25 C 5.505211 7.692108 2.874891 4.829069 6.604164 26 C 4.049418 4.385672 4.434308 11.357790 4.680807 27 C 4.428641 4.484346 5.199634 11.543093 4.807051 28 C 5.516971 5.070740 6.545648 12.860900 5.664465 29 C 6.207342 5.543476 7.212754 13.939280 6.343569 30 C 5.943783 5.459954 6.686794 13.796036 6.248142 31 C 4.931905 4.901240 5.360138 12.569320 5.465832 32 H 2.097562 2.150169 6.317968 9.564732 1.080791 33 H 3.230396 2.144058 6.154374 12.243352 3.145152 34 H 3.198007 4.967327 1.952880 8.165278 4.324409 35 H 5.089130 6.144596 3.317533 10.940726 6.149937 36 H 6.896250 8.937454 3.344529 7.700268 8.193642 37 H 6.861397 9.070754 4.065382 5.629681 8.054647 38 H 8.040396 10.265445 5.831514 3.484194 9.062608 39 H 6.593138 8.630239 4.893833 3.489312 7.431997 40 H 5.103758 7.182407 2.528719 5.642978 6.180143 41 H 4.215598 4.531976 4.952702 10.747927 4.598502 42 H 7.154865 6.270310 8.285654 14.942877 7.170481 43 H 6.736201 6.136547 7.440091 14.699241 7.017270 44 H 3.260696 3.963288 4.084147 10.962323 4.120352 45 H 2.510908 4.179301 2.755039 9.206338 3.738936 46 H 5.626188 6.940561 3.005887 9.654576 6.647227 47 H 6.630827 7.919944 3.470573 10.541491 7.735751 48 H 6.094855 6.952462 4.187740 11.337931 6.996748 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975925 2.527142 1.506716 2.481795 17 C 7.231245 4.806200 4.827129 3.916586 4.667187 18 C 6.671944 4.391135 4.280202 3.673764 4.351440 19 C 10.336898 8.958751 8.936022 8.923497 9.275015 20 C 7.371754 5.364813 5.292377 4.938436 5.488192 21 C 8.350942 6.398465 6.529376 6.144777 6.774787 22 C 9.221270 7.474601 7.595038 7.342053 7.890837 23 C 9.219810 7.666276 7.631697 7.541353 7.940106 24 C 8.340936 6.828362 6.606672 6.600964 6.881501 25 C 7.374107 5.635015 5.353994 5.240919 5.571457 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715934 3.580501 2.535355 3.621631 3.665335 28 C 4.381824 4.716008 3.805715 4.764999 4.657182 29 C 4.702328 5.073127 4.347236 5.118541 5.097985 30 C 4.384558 4.384826 3.844026 4.417014 4.640879 31 C 3.694744 3.103789 2.557414 3.121950 3.619504 32 H 3.128973 4.458040 5.221413 6.626499 7.627090 33 H 1.080455 2.865655 3.583167 4.880840 5.917534 34 H 4.342228 2.648814 1.931197 2.502541 3.100605 35 H 4.928402 2.743328 2.164446 1.092082 2.154363 36 H 8.155238 5.767172 5.886475 4.952468 5.664039 37 H 8.594261 6.547962 6.815894 6.306823 7.048568 38 H 10.055305 8.333195 8.554531 8.271955 8.869204 39 H 8.587995 7.285990 6.949555 7.077627 7.224023 40 H 6.829217 5.151157 4.640649 4.617632 4.799031 41 H 3.990279 3.823663 2.730554 3.865594 3.818444 42 H 5.532903 6.119874 5.430001 6.168892 6.061743 43 H 5.036905 5.061328 4.689296 5.087904 5.351949 44 H 2.734085 1.090068 2.183941 2.822215 4.232531 45 H 3.301207 1.089484 2.177270 2.732125 4.177778 46 H 6.056025 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933107 3.762760 2.453494 2.418334 25 C 4.158848 3.753462 2.486645 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306998 6.776828 27 C 4.879856 7.248541 6.572460 10.556397 7.393285 28 C 6.129544 8.535116 7.920946 11.893987 8.770881 29 C 6.575779 8.987956 8.559431 12.933104 9.559750 30 C 5.868212 8.213347 7.964285 12.739840 9.098863 31 C 4.528701 6.855400 6.612108 11.493215 7.768672 32 H 6.751813 7.928881 7.026106 8.816073 7.098781 33 H 5.744780 7.656046 7.228767 11.259730 8.076929 34 H 2.467272 4.218270 3.204005 7.109715 3.804240 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743448 2.723896 4.582591 2.157505 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870455 4.631784 2.673000 3.401125 40 H 3.779626 4.020340 2.684836 4.592614 2.146828 41 H 4.903424 7.154516 6.304340 9.804174 6.939057 42 H 7.639337 10.053451 9.635280 13.952131 10.629981 43 H 6.507180 8.765590 8.657463 13.625010 9.866912 44 H 3.397392 5.168262 5.019753 9.875381 6.133321 45 H 2.561051 3.946400 3.543892 8.121182 4.481859 46 H 2.769888 4.797998 4.201683 8.595256 5.103355 47 H 2.685930 4.466477 4.389505 9.436535 5.581855 48 H 3.436698 5.699857 5.407987 10.257091 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082099 9.041512 7.941082 6.731907 27 C 8.716775 9.626863 9.388699 8.175431 7.089931 28 C 10.096943 11.008848 10.748980 9.515149 8.452061 29 C 10.847954 11.858888 11.725689 10.547458 9.403862 30 C 10.320652 11.430093 11.458567 10.375092 9.144399 31 C 8.965937 10.097700 10.184761 9.151940 7.891087 32 H 7.860080 8.297126 8.025983 7.273389 6.779065 33 H 9.084975 10.039367 10.093003 9.195298 8.148774 34 H 5.125495 6.013241 5.855764 4.742164 3.559103 35 H 6.797688 8.066536 8.396160 7.543700 6.170766 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281445 9.077268 8.707450 7.441527 6.456927 42 H 11.924988 12.925353 12.764088 11.565597 10.443199 43 H 11.041029 12.202609 12.315043 11.278541 10.015386 44 H 7.088306 8.241858 8.554323 7.783732 6.553578 45 H 5.413186 6.510407 6.809741 6.096579 4.911527 46 H 6.457075 7.444773 7.323649 6.168432 4.938055 47 H 6.777594 7.933569 8.086895 7.122849 5.810644 48 H 7.837587 8.941636 8.944123 7.835851 6.553246 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654492 5.647919 6.481426 7.248905 7.254975 33 H 3.143337 3.631231 4.037460 4.053778 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034483 4.986288 5.041557 4.089583 36 H 7.308629 8.323802 9.604949 10.027238 9.208450 37 H 8.336662 9.153043 10.518454 11.155142 10.503820 38 H 10.057357 10.647590 12.031167 12.851056 12.375858 39 H 8.167599 8.218654 9.506710 10.631993 10.600623 40 H 5.917603 6.159571 7.500026 8.501794 8.334684 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728902 3.973023 4.903425 4.957163 4.024974 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319369 3.650641 4.732859 5.439511 5.223024 47 H 4.010415 4.727008 5.639301 5.963909 5.412872 48 H 2.673588 3.195736 3.931866 4.243824 3.859667 31 32 33 34 35 31 C 0.000000 32 H 6.506606 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953893 4.925399 0.000000 35 H 2.823180 7.125533 4.807311 3.501508 0.000000 36 H 7.853491 8.734423 8.586603 5.257768 5.208230 37 H 9.127845 8.318703 9.264400 5.652903 6.806466 38 H 11.028361 9.047148 10.877900 7.035114 8.933799 39 H 9.452465 7.325407 9.465597 5.024990 8.083101 40 H 7.139355 6.424856 7.563117 2.775621 5.630856 41 H 3.363095 5.297712 4.176840 3.177366 4.518863 42 H 3.383894 8.033437 4.818159 6.932242 6.048321 43 H 2.131928 8.044240 4.130817 6.555810 4.557424 44 H 2.788372 5.156167 2.700328 3.637928 2.575059 45 H 4.093893 4.587228 3.794585 2.552586 3.023254 46 H 4.244813 7.389573 6.232590 2.674062 3.059627 47 H 4.434440 8.579523 6.846438 3.908774 2.518378 48 H 3.076376 7.890707 5.746273 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230452 8.829091 10.120227 7.382054 5.480869 42 H 11.088652 12.237525 13.922618 11.609464 9.521020 43 H 9.711312 11.140013 13.116335 11.557256 9.248392 44 H 6.064022 7.097119 9.046829 8.298562 6.114162 45 H 4.854887 5.511925 7.326713 6.668294 4.602356 46 H 5.806269 6.889204 8.469990 6.394364 4.056857 47 H 5.354077 6.961452 8.863531 7.541179 5.151331 48 H 6.693222 8.111948 9.929906 8.103383 5.716818 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462831 5.955843 4.499708 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491635 6.394371 6.056842 4.763877 4.403375 47 H 4.895424 6.878314 5.991848 4.922467 4.823798 48 H 3.557348 5.139903 4.555413 4.423385 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935853598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000031 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2809. 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 4.00D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1364 733. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000113 -0.000000424 -0.000000489 2 9 0.000000146 0.000000092 -0.000000048 3 9 0.000000635 0.000000830 0.000000325 4 8 0.000000181 0.000000237 0.000000097 5 7 -0.000000269 0.000000131 0.000000464 6 7 -0.000000258 0.000000058 0.000000468 7 7 -0.000000135 0.000000296 0.000000790 8 7 -0.000000088 -0.000000242 -0.000000232 9 7 -0.000000411 -0.000000450 -0.000000070 10 6 -0.000000357 0.000000318 0.000000714 11 6 -0.000000270 0.000000201 0.000000631 12 6 -0.000000140 -0.000000009 0.000000102 13 6 0.000000068 0.000000146 0.000000011 14 6 0.000000179 -0.000000022 -0.000000210 15 6 0.000000354 0.000000088 -0.000000377 16 6 -0.000000001 -0.000000186 -0.000000297 17 6 -0.000000142 -0.000000575 -0.000000530 18 6 -0.000000136 -0.000000374 -0.000000264 19 6 -0.000000359 -0.000000445 -0.000000132 20 6 -0.000000214 -0.000000385 -0.000000309 21 6 -0.000000341 -0.000000626 -0.000000315 22 6 -0.000000410 -0.000000623 -0.000000258 23 6 -0.000000362 -0.000000399 -0.000000191 24 6 -0.000000176 -0.000000220 -0.000000160 25 6 -0.000000039 -0.000000253 -0.000000148 26 6 0.000000240 0.000000289 0.000000071 27 6 0.000000369 0.000000480 0.000000192 28 6 0.000000441 0.000000674 0.000000320 29 6 0.000000500 0.000000640 0.000000197 30 6 0.000000368 0.000000455 0.000000150 31 6 0.000000209 0.000000287 0.000000104 32 1 -0.000000399 0.000000253 0.000000822 33 1 -0.000000145 0.000000317 0.000000552 34 1 0.000000059 0.000000037 0.000000009 35 1 0.000000118 -0.000000091 -0.000000254 36 1 -0.000000297 -0.000000687 -0.000000554 37 1 -0.000000470 -0.000000710 -0.000000351 38 1 -0.000000549 -0.000000732 -0.000000294 39 1 -0.000000063 -0.000000109 -0.000000062 40 1 0.000000040 -0.000000091 -0.000000145 41 1 0.000000353 0.000000516 0.000000212 42 1 0.000000576 0.000000774 0.000000289 43 1 0.000000343 0.000000425 0.000000113 44 1 -0.000000184 -0.000000073 0.000000199 45 1 -0.000000196 -0.000000125 0.000000111 46 1 0.000000427 0.000000143 -0.000000336 47 1 0.000000432 -0.000000023 -0.000000566 48 1 0.000000485 0.000000188 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000830 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -5.64D-11 DEPred=-6.31D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.33848673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.692789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928255 6.666796 2 9 0 -2.010745 10.807676 2.820756 3 9 0 2.349021 9.406363 -0.071947 4 8 0 1.087314 8.425778 4.448300 5 7 0 1.127525 11.186780 5.096723 6 7 0 2.119154 10.907685 5.972509 7 7 0 2.735330 12.582001 4.589410 8 7 0 -0.487346 7.382550 6.488939 9 7 0 3.761464 4.252713 11.999754 10 6 0 3.055873 11.767513 5.628265 11 6 0 1.517475 12.184094 4.282642 12 6 0 -0.104808 10.428552 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346831 8.332253 4.367484 15 6 0 -1.354416 7.107839 3.441628 16 6 0 -1.471170 7.876923 5.798360 17 6 0 -2.190561 7.235640 8.031526 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981969 4.723791 11.286247 20 6 0 0.123614 6.437371 8.684354 21 6 0 -0.112468 6.380355 10.061755 22 6 0 0.818392 5.817827 10.916928 23 6 0 2.013412 5.306409 10.402800 24 6 0 2.264306 5.366668 9.029857 25 6 0 1.324671 5.928374 8.182149 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168862 9.310352 1.952777 28 6 0 1.266862 9.753459 0.645389 29 6 0 0.295527 10.538315 0.050609 30 6 0 -0.817126 10.888804 0.804693 31 6 0 -0.912047 10.444208 2.109789 32 1 0 4.002391 11.814565 6.147878 33 1 0 0.888632 12.583473 3.500059 34 1 0 0.945322 8.005935 5.317358 35 1 0 -2.208101 8.961260 4.132522 36 1 0 -2.740505 7.011543 8.932606 37 1 0 -1.024836 6.794626 10.475516 38 1 0 0.629631 5.779459 11.983394 39 1 0 3.192159 4.971408 8.633055 40 1 0 1.514412 5.970803 7.116915 41 1 0 1.950857 8.701021 2.384541 42 1 0 0.412445 10.864229 -0.975668 43 1 0 -1.611963 11.500798 0.395481 44 1 0 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6.320118 9.538664 5.000040 5.935847 18 C 2.540900 6.332728 8.802876 4.100831 5.337431 19 C 8.190255 11.558780 12.301857 8.003246 9.138895 20 C 3.985957 7.618190 9.510003 4.777722 6.036209 21 C 4.702077 8.696936 10.858526 6.093776 7.020745 22 C 6.074454 9.922227 11.660865 6.979747 7.924393 23 C 6.760552 10.195350 11.253558 6.785586 7.969818 24 C 6.291626 9.296965 9.958370 5.633304 7.115863 25 C 4.977300 7.979794 9.015309 4.498332 6.099964 26 C 5.268111 2.371569 3.619470 2.356631 3.023597 27 C 6.426089 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827865 3.614576 2.348014 4.942614 5.155191 30 C 6.912363 2.344316 3.604249 4.792626 4.721438 31 C 5.598889 1.358205 4.058528 3.679693 3.692295 32 H 8.002580 6.945601 6.871630 4.782272 3.124723 33 H 6.827767 3.467174 4.998599 4.269083 2.134750 34 H 4.145756 4.777143 5.742489 0.975546 3.193689 35 H 2.841845 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231727 10.616986 6.063106 6.863545 37 H 4.426094 8.698961 11.377744 6.591598 7.270150 38 H 6.772663 10.780003 12.705982 7.999382 8.770020 39 H 7.115432 9.742435 9.805955 5.820241 7.443064 40 H 4.917230 7.367431 8.011203 3.651139 5.606895 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122852 43 H 7.344883 2.553704 4.504946 5.759096 5.450237 44 H 4.190025 2.293867 6.125116 3.357583 2.075243 45 H 3.523566 3.817223 6.768096 2.732917 2.039727 46 H 4.200591 4.644566 5.473273 2.609306 5.166144 47 H 3.440319 4.394062 6.573443 3.932697 5.958968 48 H 4.593698 3.479811 4.883601 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405321 0.000000 9 N 9.127624 11.195677 7.630030 0.000000 10 C 1.317288 1.358439 5.702899 9.877548 0.000000 11 C 2.201565 1.317425 5.651715 11.291418 2.085883 12 C 2.434165 3.601575 3.366746 10.030100 3.471991 13 C 3.305459 4.411154 2.973660 10.014691 4.294755 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736714 6.928916 3.180155 10.371379 6.778244 16 C 4.701732 6.426038 1.299698 8.886656 5.971578 17 C 6.024709 8.043392 2.302628 7.750568 7.337480 18 C 5.222958 7.351332 1.381473 6.858664 6.522149 19 C 8.198831 10.327630 6.489940 1.156987 9.035057 20 C 5.596427 7.832375 2.467079 5.385032 6.807954 21 C 6.496060 8.747396 3.729604 4.825977 7.662617 22 C 7.214286 9.458656 4.874463 3.504821 8.268920 23 C 7.142335 9.340819 5.087481 2.591568 8.101159 24 C 6.330191 8.485308 4.253426 3.507516 7.291654 25 C 5.505203 7.692106 2.874890 4.829069 6.604161 26 C 4.049410 4.385667 4.434309 11.357789 4.680799 27 C 4.428632 4.484344 5.199636 11.543096 4.807043 28 C 5.516960 5.070734 6.545650 12.860904 5.664452 29 C 6.207330 5.543465 7.212755 13.939282 6.343554 30 C 5.943771 5.459940 6.686795 13.796035 6.248127 31 C 4.931896 4.901229 5.360138 12.569317 5.465821 32 H 2.097562 2.150169 6.317976 9.564732 1.080791 33 H 3.230396 2.144058 6.154374 12.243347 3.145152 34 H 3.198009 4.967335 1.952882 8.165277 4.324414 35 H 5.089132 6.144594 3.317533 10.940725 6.149937 36 H 6.896259 8.937456 3.344529 7.700269 8.193651 37 H 6.861414 9.070767 4.065383 5.629680 8.054666 38 H 8.040406 10.265454 5.831515 3.484193 9.062621 39 H 6.593120 8.630230 4.893832 3.489312 7.431984 40 H 5.103742 7.182399 2.528719 5.642978 6.180132 41 H 4.215591 4.531981 4.952705 10.747932 4.598497 42 H 7.154852 6.270297 8.285655 14.942880 7.170464 43 H 6.736190 6.136530 7.440091 14.699238 7.017254 44 H 3.260697 3.963289 4.084138 10.962305 4.120353 45 H 2.510909 4.179301 2.755032 9.206318 3.738936 46 H 5.626185 6.940563 3.005887 9.654581 6.647225 47 H 6.630826 7.919944 3.470574 10.541499 7.735751 48 H 6.094850 6.952460 4.187740 11.337935 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975923 2.527142 1.506716 2.481796 17 C 7.231243 4.806196 4.827129 3.916586 4.667187 18 C 6.671944 4.391129 4.280201 3.673764 4.351441 19 C 10.336894 8.958739 8.936019 8.923497 9.275019 20 C 7.371753 5.364805 5.292376 4.938436 5.488194 21 C 8.350944 6.398460 6.529376 6.144777 6.774788 22 C 9.221270 7.474593 7.595037 7.342053 7.890839 23 C 9.219807 7.666265 7.631695 7.541353 7.940109 24 C 8.340930 6.828348 6.606669 6.600964 6.881506 25 C 7.374102 5.635002 5.353990 5.240919 5.571462 26 C 3.312531 2.514834 1.525451 2.537102 2.999975 27 C 3.715938 3.580502 2.535355 3.621630 3.665334 28 C 4.381826 4.716009 3.805715 4.764998 4.657183 29 C 4.702323 5.073127 4.347236 5.118541 5.097988 30 C 4.384548 4.384827 3.844026 4.417015 4.640883 31 C 3.694736 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626499 7.627086 33 H 1.080455 2.865656 3.583170 4.880840 5.917537 34 H 4.342236 2.648813 1.931197 2.502541 3.100602 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155234 5.767167 5.886475 4.952468 5.664040 37 H 8.594266 6.547961 6.815897 6.306824 7.048568 38 H 10.055307 8.333189 8.554531 8.271955 8.869205 39 H 8.587986 7.285974 6.949550 7.077627 7.224029 40 H 6.829210 5.151142 4.640643 4.617632 4.799037 41 H 3.990289 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119875 5.430001 6.168892 6.061746 43 H 5.036893 5.061328 4.689296 5.087905 5.351955 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056029 4.216841 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306998 6.776828 27 C 4.879857 7.248541 6.572461 10.556400 7.393287 28 C 6.129544 8.535116 7.920948 11.893991 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559751 30 C 5.868212 8.213345 7.964284 12.739839 9.098862 31 C 4.528701 6.855398 6.612106 11.493212 7.768670 32 H 6.751819 7.928893 7.026117 8.816075 7.098791 33 H 5.744777 7.656040 7.228764 11.259725 8.076926 34 H 2.467274 4.218273 3.204008 7.109715 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821449 2.743446 2.723896 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804179 6.939061 42 H 7.639337 10.053450 9.635281 13.952133 10.629982 43 H 6.507180 8.765588 8.657462 13.625008 9.866911 44 H 3.397384 5.168249 5.019740 9.875363 6.133307 45 H 2.561051 3.946397 3.543884 8.121162 4.481846 46 H 2.769888 4.797998 4.201684 8.595261 5.103357 47 H 2.685930 4.466478 4.389508 9.436542 5.581858 48 H 3.436698 5.699857 5.407988 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082099 9.041512 7.941081 6.731906 27 C 8.716779 9.626867 9.388702 8.175433 7.089932 28 C 10.096947 11.008852 10.748984 9.515152 8.452063 29 C 10.847956 11.858890 11.725691 10.547460 9.403863 30 C 10.320652 11.430092 11.458566 10.375091 9.144398 31 C 8.965936 10.097698 10.184759 9.151938 7.891085 32 H 7.860098 8.297141 8.025988 7.273384 6.779063 33 H 9.084973 10.039365 10.092999 9.195293 8.148770 34 H 5.125499 6.013245 5.855765 4.742162 3.559101 35 H 6.797688 8.066535 8.396160 7.543699 6.170766 36 H 2.929155 4.245967 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281450 9.077274 8.707455 7.441530 6.456929 42 H 11.924990 12.925355 12.764090 11.565600 10.443201 43 H 11.041027 12.202607 12.315040 11.278539 10.015384 44 H 7.088293 8.241844 8.554306 7.783714 6.553562 45 H 5.413177 6.510395 6.809724 6.096558 4.911507 46 H 6.457076 7.444776 7.323654 6.168438 4.938060 47 H 6.777596 7.933573 8.086902 7.122857 5.810651 48 H 7.837588 8.941638 8.944127 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481409 7.248886 7.254957 33 H 3.143341 3.631244 4.037472 4.053782 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089582 36 H 7.308628 8.323802 9.604949 10.027237 9.208447 37 H 8.336664 9.153047 10.518458 11.155145 10.503821 38 H 10.057358 10.647594 12.031171 12.851058 12.375858 39 H 8.167597 8.218654 9.506712 10.631994 10.600622 40 H 5.917600 6.159571 7.500027 8.501795 8.334683 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957169 4.024979 45 H 3.460289 4.489797 5.708508 6.125770 5.418167 46 H 3.319372 3.650643 4.732862 5.439517 5.223030 47 H 4.010415 4.727007 5.639301 5.963911 5.412876 48 H 2.673590 3.195733 3.931865 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953897 4.925408 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853488 8.734436 8.586594 5.257770 5.208230 37 H 9.127845 8.318729 9.264400 5.652909 6.806467 38 H 11.028360 9.047168 10.877898 7.035118 8.933799 39 H 9.452462 7.325392 9.465591 5.024985 8.083101 40 H 7.139353 6.424845 7.563111 2.775614 5.630855 41 H 3.363095 5.297703 4.176858 3.177367 4.518860 42 H 3.383894 8.033416 4.818162 6.932242 6.048319 43 H 2.131928 8.044221 4.130807 6.555810 4.557423 44 H 2.788377 5.156168 2.700327 3.637926 2.575058 45 H 4.093895 4.587229 3.794584 2.552580 3.023262 46 H 4.244819 7.389569 6.232597 2.674058 3.059627 47 H 4.434444 8.579522 6.846439 3.908772 2.518378 48 H 3.076383 7.890700 5.746277 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829097 10.120234 7.382056 5.480870 42 H 11.088651 12.237527 13.922620 11.609466 9.521022 43 H 9.711308 11.140012 13.116332 11.557255 9.248391 44 H 6.064007 7.097109 9.046815 8.298544 6.114145 45 H 4.854884 5.511922 7.326703 6.668269 4.602333 46 H 5.806269 6.889204 8.469992 6.394372 4.056865 47 H 5.354079 6.961452 8.863534 7.541189 5.151341 48 H 6.693223 8.111949 9.929908 8.103389 5.716823 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572658 7.183337 6.061997 1.771437 0.000000 46 H 3.491634 6.394377 6.056849 4.763876 4.403372 47 H 4.895420 6.878316 5.991853 4.922465 4.823800 48 H 3.557342 5.139906 4.555421 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938179783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000000 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3158 1673. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2432 612. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000072 -0.000000473 -0.000000456 2 9 0.000000085 0.000000097 -0.000000009 3 9 0.000000603 0.000000853 0.000000369 4 8 0.000000150 0.000000149 0.000000068 5 7 -0.000000195 0.000000210 0.000000353 6 7 -0.000000314 0.000000158 0.000000609 7 7 -0.000000362 0.000000320 0.000000790 8 7 0.000000025 -0.000000099 -0.000000318 9 7 -0.000000380 -0.000000490 -0.000000064 10 6 -0.000000265 0.000000212 0.000000710 11 6 -0.000000157 0.000000201 0.000000486 12 6 -0.000000111 -0.000000024 0.000000198 13 6 0.000000058 0.000000108 0.000000057 14 6 0.000000136 -0.000000021 -0.000000245 15 6 0.000000384 0.000000076 -0.000000377 16 6 0.000000056 -0.000000276 -0.000000298 17 6 -0.000000282 -0.000000502 -0.000000413 18 6 -0.000000182 -0.000000401 -0.000000376 19 6 -0.000000531 -0.000000334 -0.000000263 20 6 -0.000000202 -0.000000406 -0.000000258 21 6 -0.000000373 -0.000000581 -0.000000219 22 6 -0.000000325 -0.000000620 -0.000000296 23 6 -0.000000258 -0.000000473 -0.000000125 24 6 -0.000000143 -0.000000286 -0.000000004 25 6 -0.000000050 -0.000000246 -0.000000212 26 6 0.000000243 0.000000292 0.000000129 27 6 0.000000363 0.000000505 0.000000212 28 6 0.000000473 0.000000664 0.000000235 29 6 0.000000471 0.000000630 0.000000255 30 6 0.000000351 0.000000425 0.000000132 31 6 0.000000255 0.000000284 0.000000040 32 1 -0.000000400 0.000000275 0.000000876 33 1 -0.000000115 0.000000267 0.000000558 34 1 0.000000077 0.000000098 0.000000009 35 1 0.000000124 -0.000000079 -0.000000261 36 1 -0.000000292 -0.000000708 -0.000000566 37 1 -0.000000452 -0.000000719 -0.000000386 38 1 -0.000000561 -0.000000739 -0.000000315 39 1 -0.000000085 -0.000000110 -0.000000080 40 1 0.000000025 -0.000000092 -0.000000181 41 1 0.000000383 0.000000522 0.000000236 42 1 0.000000577 0.000000766 0.000000293 43 1 0.000000350 0.000000406 0.000000112 44 1 -0.000000139 -0.000000009 0.000000124 45 1 -0.000000263 -0.000000163 0.000000108 46 1 0.000000418 0.000000145 -0.000000341 47 1 0.000000416 -0.000000021 -0.000000557 48 1 0.000000484 0.000000210 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000043 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= -9.09D-12 DEPred=-2.69D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.38477604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 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0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 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D29 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D30 0.90252 -0.00000 0.00000 -0.00001 -0.00001 0.90250 D31 3.02019 0.00000 0.00000 -0.00001 -0.00001 3.02018 D32 -1.14489 -0.00000 0.00000 -0.00001 -0.00001 -1.14490 D33 3.03231 -0.00000 0.00000 -0.00001 -0.00001 3.03230 D34 -1.13320 -0.00000 0.00000 -0.00001 -0.00001 -1.13321 D35 0.98491 -0.00000 0.00000 -0.00001 -0.00001 0.98490 D36 -1.16024 -0.00000 0.00000 -0.00001 -0.00001 -1.16026 D37 0.95743 -0.00000 0.00000 -0.00001 -0.00001 0.95742 D38 3.07554 -0.00000 0.00000 -0.00001 -0.00001 3.07553 D39 -1.04444 -0.00000 0.00000 -0.00000 -0.00000 -1.04445 D40 1.08537 -0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12509 -0.00000 0.00000 -0.00001 -0.00001 3.12509 D43 -1.02828 -0.00000 0.00000 -0.00001 -0.00001 -1.02829 D44 1.03672 -0.00000 0.00000 -0.00001 -0.00001 1.03672 D45 1.01570 -0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000029 0.000004 NO Predicted change in Energy=-1.391061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928258 6.666798 2 9 0 -2.010755 10.807660 2.820742 3 9 0 2.349033 9.406371 -0.071939 4 8 0 1.087316 8.425792 4.448308 5 7 0 1.127514 11.186791 5.096727 6 7 0 2.119125 10.907710 5.972538 7 7 0 2.735328 12.582007 4.589428 8 7 0 -0.487341 7.382555 6.488940 9 7 0 3.761461 4.252682 11.999740 10 6 0 3.055850 11.767533 5.628300 11 6 0 1.517479 12.184095 4.282640 12 6 0 -0.104821 10.428565 5.106717 13 6 0 -0.056366 9.192579 4.169299 14 6 0 -1.346829 8.332254 4.367484 15 6 0 -1.354407 7.107839 3.441629 16 6 0 -1.471166 7.876925 5.798361 17 6 0 -2.190555 7.235644 8.031529 18 6 0 -0.870972 7.018652 7.765211 19 6 0 2.981968 4.723767 11.286236 20 6 0 0.123620 6.437372 8.684352 21 6 0 -0.112442 6.380394 10.061759 22 6 0 0.818417 5.817859 10.916928 23 6 0 2.013414 5.306395 10.402792 24 6 0 2.264286 5.366616 9.029843 25 6 0 1.324654 5.928329 8.182138 26 6 0 0.058722 9.653790 2.719803 27 6 0 1.168867 9.310359 1.952781 28 6 0 1.266868 9.753460 0.645391 29 6 0 0.295529 10.538305 0.050604 30 6 0 -0.817130 10.888787 0.804682 31 6 0 -0.912051 10.444197 2.109780 32 1 0 4.002357 11.814593 6.147934 33 1 0 0.888651 12.583462 3.500039 34 1 0 0.945323 8.005952 5.317366 35 1 0 -2.208102 8.961256 4.132520 36 1 0 -2.740496 7.011544 8.932609 37 1 0 -1.024791 6.794703 10.475524 38 1 0 0.629673 5.779521 11.983398 39 1 0 3.192121 4.971319 8.633035 40 1 0 1.514377 5.970729 7.116900 41 1 0 1.950867 8.701036 2.384551 42 1 0 0.412447 10.864215 -0.975675 43 1 0 -1.611971 11.500773 0.395464 44 1 0 -0.927151 11.085612 4.823331 45 1 0 -0.254368 10.104979 6.136233 46 1 0 -0.464691 6.500678 3.615419 47 1 0 -2.238528 6.494271 3.627267 48 1 0 -1.365801 7.414823 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654315 4.233238 4.794381 0.000000 5 N 5.468518 3.895199 5.601528 2.836402 0.000000 6 N 5.941208 5.196126 6.232382 3.089955 1.352118 7 N 7.652976 5.366736 5.653515 4.473251 2.188389 8 N 2.551933 5.244789 7.428726 2.780659 4.360989 9 N 9.344255 12.670446 13.201549 9.032720 10.132676 10 C 7.223316 5.871475 6.210266 4.053978 2.082861 11 C 6.630896 4.059575 5.231596 3.786466 1.345149 12 C 4.113023 3.000330 5.821062 2.421939 1.446947 13 C 4.043262 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993467 5.875508 2.437282 3.847409 15 C 3.701018 3.808539 5.598560 2.951679 5.053427 16 C 1.736377 4.212668 7.168929 2.944440 4.266221 17 C 1.719250 6.320120 9.538663 5.000036 5.935840 18 C 2.540899 6.332730 8.802872 4.100827 5.337428 19 C 8.190253 11.558790 12.301850 8.003247 9.138911 20 C 3.985956 7.618195 9.509997 4.777719 6.036210 21 C 4.702078 8.696930 10.858509 6.093760 7.020718 22 C 6.074455 9.922225 11.660849 6.979733 7.924374 23 C 6.760550 10.195358 11.253552 6.785586 7.969830 24 C 6.291622 9.296982 9.958376 5.633320 7.115904 25 C 4.977295 7.979811 9.015316 4.498349 6.100004 26 C 5.268110 2.371569 3.619470 2.356631 3.023603 27 C 6.426089 3.620120 2.345527 2.648917 3.661572 28 C 7.587671 4.072628 1.343917 4.032011 4.678488 29 C 7.827866 3.614576 2.348014 4.942614 5.155200 30 C 6.912363 2.344317 3.604249 4.792626 4.721451 31 C 5.598889 1.358205 4.058528 3.679693 3.692306 32 H 8.002555 6.945620 6.871669 4.782276 3.124723 33 H 6.827776 3.467199 4.998565 4.269062 2.134750 34 H 4.145751 4.777143 5.742489 0.975546 3.193683 35 H 2.841846 2.273525 6.216356 3.353538 4.124201 36 H 2.455349 7.231731 10.616986 6.063101 6.863540 37 H 4.426097 8.698944 11.377718 6.591569 7.270096 38 H 6.772665 10.779996 12.705959 7.999361 8.769986 39 H 7.115427 9.742461 9.805970 5.820269 7.443129 40 H 4.917222 7.367457 8.011222 3.651178 5.606965 41 H 6.571764 4.508056 2.586576 2.254012 3.769985 42 H 8.859714 4.504208 2.586969 5.985059 6.122862 43 H 7.344884 2.553704 4.504946 5.759096 5.450251 44 H 4.190037 2.293864 6.125104 3.357583 2.075243 45 H 3.523553 3.817215 6.768098 2.732925 2.039727 46 H 4.200594 4.644558 5.473272 2.609309 5.166144 47 H 3.440324 4.394052 6.573444 3.932699 5.958968 48 H 4.593701 3.479798 4.883604 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405313 0.000000 9 N 9.127641 11.195683 7.630029 0.000000 10 C 1.317288 1.358439 5.702888 9.877556 0.000000 11 C 2.201565 1.317425 5.651712 11.291430 2.085883 12 C 2.434165 3.601575 3.366754 10.030125 3.471991 13 C 3.305466 4.411154 2.973661 10.014698 4.294759 14 C 4.606735 5.896920 2.478149 10.049321 5.724892 15 C 5.736719 6.928917 3.180153 10.371368 6.778248 16 C 4.701721 6.426033 1.299698 8.886655 5.971568 17 C 6.024686 8.043380 2.302629 7.750565 7.337457 18 C 5.222942 7.351320 1.381473 6.858663 6.522131 19 C 8.198844 10.327633 6.489939 1.156987 9.035061 20 C 5.596418 7.832366 2.467079 5.385031 6.807940 21 C 6.496014 8.747353 3.729599 4.825977 7.662564 22 C 7.214251 9.458620 4.874460 3.504821 8.268876 23 C 7.142342 9.340818 5.087480 2.591568 8.101157 24 C 6.330238 8.485342 4.253428 3.507516 7.291695 25 C 5.505248 7.692138 2.874894 4.829069 6.604198 26 C 4.049427 4.385678 4.434308 11.357793 4.680816 27 C 4.428653 4.484349 5.199634 11.543094 4.807063 28 C 5.516985 5.070747 6.545647 12.860901 5.664480 29 C 6.207356 5.543488 7.212753 13.939282 6.343585 30 C 5.943794 5.459968 6.686794 13.796039 6.248156 31 C 4.931914 4.901251 5.360138 12.569323 5.465843 32 H 2.097562 2.150169 6.317961 9.564735 1.080791 33 H 3.230396 2.144058 6.154373 12.243359 3.145153 34 H 3.198009 4.967322 1.952878 8.165279 4.324407 35 H 5.089129 6.144599 3.317534 10.940726 6.149938 36 H 6.896234 8.937445 3.344529 7.700263 8.193626 37 H 6.861334 9.070694 4.065375 5.629681 8.054579 38 H 8.040350 10.265398 5.831510 3.484193 9.062554 39 H 6.593201 8.630294 4.893837 3.489311 7.432060 40 H 5.103828 7.182466 2.528727 5.642978 6.180210 41 H 4.215610 4.531975 4.952702 10.747928 4.598511 42 H 7.154879 6.270323 8.285653 14.942879 7.170498 43 H 6.736212 6.136563 7.440091 14.699245 7.017285 44 H 3.260694 3.963289 4.084155 10.962339 4.120350 45 H 2.510904 4.179301 2.755045 9.206355 3.738933 46 H 5.626193 6.940560 3.005884 9.654568 6.647230 47 H 6.630828 7.919945 3.470573 10.541484 7.735752 48 H 6.094859 6.952463 4.187738 11.337924 6.996751 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382160 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975926 2.527142 1.506716 2.481796 17 C 7.231241 4.806199 4.827129 3.916586 4.667189 18 C 6.671942 4.391137 4.280202 3.673764 4.351439 19 C 10.336904 8.958763 8.936025 8.923496 9.275009 20 C 7.371753 5.364818 5.292378 4.938436 5.488190 21 C 8.350916 6.398451 6.529365 6.144773 6.774789 22 C 9.221249 7.474592 7.595030 7.342050 7.890837 23 C 9.219814 7.666286 7.631700 7.541352 7.940101 24 C 8.340964 6.828390 6.606687 6.600966 6.881492 25 C 7.374136 5.635045 5.354010 5.240922 5.571448 26 C 3.312533 2.514832 1.525451 2.537102 2.999973 27 C 3.715930 3.580501 2.535355 3.621631 3.665335 28 C 4.381823 4.716008 3.805715 4.764999 4.657182 29 C 4.702331 5.073126 4.347236 5.118540 5.097984 30 C 4.384566 4.384826 3.844026 4.417013 4.640876 31 C 3.694751 3.103788 2.557414 3.121949 3.619501 32 H 3.128973 4.458040 5.221416 6.626499 7.627093 33 H 1.080455 2.865656 3.583162 4.880840 5.917530 34 H 4.342223 2.648816 1.931197 2.502541 3.100605 35 H 4.928406 2.743328 2.164446 1.092082 2.154363 36 H 8.155234 5.767171 5.886475 4.952469 5.664042 37 H 8.594212 6.547929 6.815873 6.306815 7.048572 38 H 10.055269 8.333176 8.554517 8.271950 8.869206 39 H 8.588044 7.286032 6.949579 7.077632 7.224010 40 H 6.829271 5.151206 4.640679 4.617638 4.799016 41 H 3.990272 3.823663 2.730554 3.865595 3.818445 42 H 5.532907 6.119873 5.430001 6.168892 6.061741 43 H 5.036916 5.061328 4.689296 5.087903 5.351946 44 H 2.734086 1.090068 2.183941 2.822217 4.232532 45 H 3.301208 1.089483 2.177270 2.732124 4.177777 46 H 6.056023 4.216844 2.778461 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884244 4.246036 2.832833 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738836 6.607392 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028504 2.501374 3.717409 1.398649 22 C 5.973414 4.403357 3.772169 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434582 2.793468 24 C 5.540554 4.933103 3.762760 2.453493 2.418333 25 C 4.158850 3.753458 2.486645 3.719285 1.397793 26 C 3.869797 6.254687 5.767532 10.307001 6.776829 27 C 4.879856 7.248540 6.572459 10.556398 7.393284 28 C 6.129544 8.535115 7.920945 11.893988 8.770881 29 C 6.575778 8.987955 8.559430 12.933106 9.559749 30 C 5.868211 8.213347 7.964284 12.739843 9.098863 31 C 4.528700 6.855399 6.612107 11.493218 7.768672 32 H 6.751806 7.928862 7.026092 8.816074 7.098770 33 H 5.744781 7.656047 7.228767 11.259735 8.076930 34 H 2.467270 4.218267 3.204003 7.109716 3.804239 35 H 2.119875 4.263838 4.331059 9.801469 5.703165 36 H 3.490501 1.079167 2.204085 6.596975 2.931631 37 H 4.821443 2.743455 2.723895 4.582592 2.157505 38 H 6.860563 5.068654 4.645480 2.670944 3.401847 39 H 6.182570 5.870450 4.631783 2.672999 3.401124 40 H 3.779629 4.020333 2.684835 4.592614 2.146828 41 H 4.903424 7.154516 6.304339 9.804174 6.939056 42 H 7.639336 10.053450 9.635279 13.952132 10.629980 43 H 6.507179 8.765589 8.657463 13.625013 9.866913 44 H 3.397397 5.168266 5.019760 9.875395 6.133331 45 H 2.561050 3.946397 3.543894 8.121197 4.481867 46 H 2.769888 4.798000 4.201682 8.595249 5.103352 47 H 2.685931 4.466481 4.389506 9.436528 5.581853 48 H 3.436698 5.699859 5.407987 10.257085 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082090 9.041514 7.941095 6.731920 27 C 8.716764 9.626854 9.388699 8.175443 7.089943 28 C 10.096932 11.008839 10.748981 9.515161 8.452072 29 C 10.847943 11.858879 11.725690 10.547469 9.403873 30 C 10.320642 11.430085 11.458568 10.375104 9.144410 31 C 8.965927 10.097692 10.184763 9.151953 7.891100 32 H 7.860033 8.297084 8.025980 7.273425 6.779100 33 H 9.084954 10.039350 10.093007 9.195323 8.148800 34 H 5.125482 6.013231 5.855765 4.742178 3.559119 35 H 6.797684 8.066533 8.396160 7.543704 6.170771 36 H 2.929163 4.245971 5.260098 5.269069 4.273406 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281433 9.077258 8.707450 7.441539 6.456940 42 H 11.924978 12.925344 12.764088 11.565608 10.443210 43 H 11.041019 12.202602 12.315045 11.278553 10.015397 44 H 7.088297 8.241855 8.554336 7.783762 6.553609 45 H 5.413172 6.510401 6.809756 6.096613 4.911562 46 H 6.457077 7.444773 7.323643 6.168420 4.938042 47 H 6.777602 7.933574 8.086890 7.122834 5.810629 48 H 7.837587 8.941635 8.944118 7.835843 6.553239 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654503 5.647935 6.481446 7.248925 7.254992 33 H 3.143330 3.631216 4.037446 4.053771 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034484 4.986288 5.041556 4.089583 36 H 7.308628 8.323802 9.604949 10.027238 9.208450 37 H 8.336641 9.153022 10.518434 11.155122 10.503800 38 H 10.057343 10.647574 12.031152 12.851041 12.375845 39 H 8.167621 8.218675 9.506730 10.632013 10.600643 40 H 5.917628 6.159596 7.500049 8.501816 8.334705 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728899 3.973019 4.903420 4.957158 4.024969 45 H 3.460288 4.489799 5.708509 6.125768 5.418163 46 H 3.319368 3.650642 4.732859 5.439510 5.223022 47 H 4.010413 4.727008 5.639300 5.963906 5.412868 48 H 2.673586 3.195734 3.931865 4.243821 3.859663 31 32 33 34 35 31 C 0.000000 32 H 6.506618 0.000000 33 H 3.122788 4.159047 0.000000 34 H 4.436608 4.953892 4.925392 0.000000 35 H 2.823179 7.125533 4.807316 3.501507 0.000000 36 H 7.853491 8.734401 8.586605 5.257765 5.208231 37 H 9.127825 8.318626 9.264360 5.652881 6.806458 38 H 11.028348 9.047085 10.877870 7.035099 8.933795 39 H 9.452486 7.325477 9.465640 5.025013 8.083108 40 H 7.139378 6.424927 7.563163 2.775657 5.630863 41 H 3.363095 5.297726 4.176822 3.177368 4.518864 42 H 3.383894 8.033459 4.818153 6.932242 6.048321 43 H 2.131928 8.044257 4.130825 6.555810 4.557423 44 H 2.788368 5.156165 2.700332 3.637930 2.575062 45 H 4.093891 4.587224 3.794587 2.552590 3.023250 46 H 4.244812 7.389577 6.232584 2.674063 3.059627 47 H 4.434437 8.579524 6.846436 3.908775 2.518377 48 H 3.076372 7.890713 5.746268 3.772778 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317596 0.000000 38 H 4.709908 2.457953 0.000000 39 H 6.280781 4.949934 4.294679 0.000000 40 H 4.741734 4.290298 4.949957 2.472309 0.000000 41 H 8.230452 8.829070 10.120211 7.382076 5.480896 42 H 11.088652 12.237505 13.922603 11.609483 9.521040 43 H 9.711312 11.139994 13.116322 11.557276 9.248412 44 H 6.064027 7.097092 9.046816 8.298604 6.114209 45 H 4.854883 5.511889 7.326695 6.668341 4.602411 46 H 5.806270 6.889208 8.469992 6.394348 4.056836 47 H 5.354082 6.961468 8.863542 7.541157 5.151303 48 H 6.693225 8.111950 9.929907 8.103373 5.716805 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462828 5.955838 4.499704 0.000000 45 H 4.572662 7.183336 6.061992 1.771438 0.000000 46 H 3.491638 6.394370 6.056840 4.763879 4.403377 47 H 4.895425 6.878310 5.991843 4.922468 4.823797 48 H 3.557348 5.139899 4.555408 4.423383 4.740545 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933889324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000017 0.000009 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000266 -0.000000417 -0.000000462 2 9 0.000000107 0.000000106 -0.000000111 3 9 0.000000685 0.000000803 0.000000276 4 8 0.000000306 0.000000289 0.000000103 5 7 -0.000000430 0.000000437 0.000000491 6 7 -0.000000040 -0.000000147 0.000000351 7 7 -0.000000211 0.000000302 0.000000730 8 7 -0.000000245 -0.000000247 -0.000000432 9 7 -0.000000477 -0.000000403 -0.000000131 10 6 -0.000000364 0.000000411 0.000000893 11 6 -0.000000337 -0.000000077 0.000000582 12 6 -0.000000055 0.000000020 0.000000042 13 6 -0.000000111 0.000000077 0.000000158 14 6 0.000000267 0.000000099 -0.000000167 15 6 0.000000195 0.000000070 -0.000000358 16 6 0.000000139 -0.000000230 -0.000000167 17 6 -0.000000203 -0.000000486 -0.000000593 18 6 -0.000000056 -0.000000419 -0.000000221 19 6 -0.000000273 -0.000000498 -0.000000053 20 6 -0.000000253 -0.000000355 -0.000000279 21 6 -0.000000388 -0.000000659 -0.000000248 22 6 -0.000000596 -0.000000541 -0.000000302 23 6 -0.000000212 -0.000000483 -0.000000096 24 6 -0.000000204 -0.000000188 -0.000000230 25 6 0.000000084 -0.000000241 -0.000000280 26 6 0.000000302 0.000000266 0.000000045 27 6 0.000000465 0.000000409 0.000000167 28 6 0.000000349 0.000000726 0.000000417 29 6 0.000000520 0.000000620 0.000000117 30 6 0.000000376 0.000000455 0.000000214 31 6 0.000000181 0.000000397 -0.000000004 32 1 -0.000000343 0.000000250 0.000000824 33 1 -0.000000094 0.000000357 0.000000599 34 1 0.000000071 0.000000029 -0.000000047 35 1 0.000000091 -0.000000090 -0.000000219 36 1 -0.000000292 -0.000000654 -0.000000581 37 1 -0.000000438 -0.000000777 -0.000000333 38 1 -0.000000583 -0.000000755 -0.000000242 39 1 0.000000009 -0.000000091 -0.000000092 40 1 0.000000075 -0.000000076 -0.000000095 41 1 0.000000335 0.000000523 0.000000234 42 1 0.000000578 0.000000772 0.000000311 43 1 0.000000330 0.000000433 0.000000139 44 1 -0.000000230 -0.000000124 0.000000240 45 1 -0.000000224 -0.000000126 0.000000116 46 1 0.000000485 0.000000130 -0.000000326 47 1 0.000000482 -0.000000028 -0.000000586 48 1 0.000000491 0.000000131 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 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 0.000000075 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.32D-11 DEPred=-1.39D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.15763811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.23872 0.76128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91293 0.00000 0.00000 -0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 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-0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.422129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928262 6.666801 2 9 0 -2.010751 10.807667 2.820745 3 9 0 2.349029 9.406361 -0.071941 4 8 0 1.087314 8.425788 4.448306 5 7 0 1.127520 11.186788 5.096724 6 7 0 2.119138 10.907702 5.972525 7 7 0 2.735333 12.582002 4.589415 8 7 0 -0.487344 7.382556 6.488942 9 7 0 3.761464 4.252689 11.999741 10 6 0 3.055861 11.767525 5.628283 11 6 0 1.517481 12.184093 4.282636 12 6 0 -0.104815 10.428563 5.106719 13 6 0 -0.056367 9.192578 4.169300 14 6 0 -1.346832 8.332257 4.367487 15 6 0 -1.354415 7.107842 3.441633 16 6 0 -1.471169 7.876929 5.798364 17 6 0 -2.190558 7.235647 8.031531 18 6 0 -0.870975 7.018653 7.765214 19 6 0 2.981969 4.723773 11.286238 20 6 0 0.123617 6.437373 8.684354 21 6 0 -0.112460 6.380360 10.061757 22 6 0 0.818400 5.817826 10.916926 23 6 0 2.013414 5.306399 10.402794 24 6 0 2.264302 5.366654 9.029850 25 6 0 1.324668 5.928366 8.182145 26 6 0 0.058722 9.653789 2.719804 27 6 0 1.168865 9.310354 1.952780 28 6 0 1.266866 9.753454 0.645391 29 6 0 0.295529 10.538303 0.050604 30 6 0 -0.817127 10.888790 0.804684 31 6 0 -0.912049 10.444200 2.109782 32 1 0 4.002373 11.814582 6.147908 33 1 0 0.888647 12.583464 3.500041 34 1 0 0.945321 8.005948 5.317365 35 1 0 -2.208103 8.961262 4.132524 36 1 0 -2.740500 7.011549 8.932611 37 1 0 -1.024824 6.794638 10.475520 38 1 0 0.629642 5.779461 11.983393 39 1 0 3.192151 4.971387 8.633044 40 1 0 1.514405 5.970792 7.116910 41 1 0 1.950863 8.701028 2.384550 42 1 0 0.412448 10.864212 -0.975674 43 1 0 -1.611967 11.500778 0.395467 44 1 0 -0.927147 11.085611 4.823337 45 1 0 -0.254359 10.104977 6.136235 46 1 0 -0.464700 6.500679 3.615421 47 1 0 -2.238536 6.494275 3.627273 48 1 0 -1.365811 7.414824 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900078 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654317 4.233238 4.794380 0.000000 5 N 5.468522 3.895196 5.601526 2.836404 0.000000 6 N 5.941217 5.196124 6.232371 3.089952 1.352118 7 N 7.652980 5.366728 5.653510 4.473253 2.188389 8 N 2.551933 5.244790 7.428726 2.780660 4.360990 9 N 9.344257 12.670445 13.201546 9.032718 10.132672 10 C 7.223325 5.871469 6.210254 4.053977 2.082861 11 C 6.630897 4.059568 5.231597 3.786469 1.345149 12 C 4.113025 3.000332 5.821062 2.421939 1.446947 13 C 4.043263 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847408 15 C 3.701016 3.808541 5.598560 2.951679 5.053428 16 C 1.736377 4.212670 7.168929 2.944441 4.266222 17 C 1.719250 6.320122 9.538663 5.000037 5.935844 18 C 2.540900 6.332732 8.802872 4.100829 5.337431 19 C 8.190255 11.558789 12.301848 8.003246 9.138908 20 C 3.985957 7.618196 9.509997 4.777720 6.036212 21 C 4.702078 8.696942 10.858519 6.093772 7.020745 22 C 6.074455 9.922235 11.660857 6.979743 7.924397 23 C 6.760552 10.195358 11.253550 6.785586 7.969829 24 C 6.291625 9.296972 9.958363 5.633306 7.115878 25 C 4.977298 7.979800 9.015303 4.498334 6.099975 26 C 5.268111 2.371569 3.619470 2.356631 3.023601 27 C 6.426090 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678486 29 C 7.827867 3.614576 2.348014 4.942613 5.155198 30 C 6.912365 2.344316 3.604249 4.792625 4.721447 31 C 5.598891 1.358205 4.058528 3.679693 3.692303 32 H 8.002565 6.945614 6.871652 4.782274 3.124723 33 H 6.827775 3.467190 4.998575 4.269069 2.134750 34 H 4.145753 4.777144 5.742488 0.975546 3.193685 35 H 2.841845 2.273527 6.216356 3.353538 4.124200 36 H 2.455347 7.231732 10.616985 6.063103 6.863544 37 H 4.426096 8.698967 11.377737 6.591591 7.270145 38 H 6.772664 10.780011 12.705973 7.999377 8.770022 39 H 7.115430 9.742442 9.805948 5.820246 7.443083 40 H 4.917227 7.367436 8.011198 3.651144 5.606911 41 H 6.571764 4.508056 2.586576 2.254011 3.769985 42 H 8.859715 4.504208 2.586969 5.985058 6.122859 43 H 7.344886 2.553704 4.504946 5.759096 5.450247 44 H 4.190035 2.293867 6.125108 3.357583 2.075243 45 H 3.523558 3.817219 6.768097 2.732923 2.039728 46 H 4.200592 4.644559 5.473270 2.609308 5.166144 47 H 3.440320 4.394056 6.573445 3.932698 5.958968 48 H 4.593698 3.479800 4.883605 3.355289 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414418 6.405317 0.000000 9 N 9.127638 11.195683 7.630029 0.000000 10 C 1.317289 1.358439 5.702893 9.877556 0.000000 11 C 2.201565 1.317425 5.651713 11.291428 2.085883 12 C 2.434165 3.601575 3.366753 10.030119 3.471991 13 C 3.305463 4.411153 2.973661 10.014696 4.294758 14 C 4.606735 5.896919 2.478149 10.049322 5.724891 15 C 5.736717 6.928916 3.180153 10.371371 6.778246 16 C 4.701725 6.426035 1.299698 8.886655 5.971572 17 C 6.024697 8.043387 2.302629 7.750567 7.337468 18 C 5.222951 7.351327 1.381473 6.858663 6.522140 19 C 8.198842 10.327634 6.489939 1.156987 9.035063 20 C 5.596424 7.832372 2.467079 5.385031 6.807948 21 C 6.496051 8.747389 3.729603 4.825977 7.662604 22 C 7.214281 9.458652 4.874463 3.504821 8.268912 23 C 7.142343 9.340821 5.087480 2.591568 8.101161 24 C 6.330207 8.485315 4.253426 3.507516 7.291665 25 C 5.505215 7.692110 2.874891 4.829069 6.604167 26 C 4.049420 4.385672 4.434308 11.357791 4.680809 27 C 4.428644 4.484345 5.199634 11.543092 4.807054 28 C 5.516975 5.070740 6.545647 12.860898 5.664468 29 C 6.207346 5.543478 7.212754 13.939279 6.343573 30 C 5.943786 5.459957 6.686794 13.796037 6.248145 31 C 4.931908 4.901242 5.360138 12.569321 5.465835 32 H 2.097562 2.150169 6.317968 9.564738 1.080791 33 H 3.230396 2.144058 6.154374 12.243357 3.145152 34 H 3.198009 4.967326 1.952880 8.165278 4.324409 35 H 5.089130 6.144596 3.317533 10.940726 6.149937 36 H 6.896245 8.937451 3.344529 7.700268 8.193638 37 H 6.861396 9.070754 4.065383 5.629680 8.054645 38 H 8.040397 10.265447 5.831515 3.484193 9.062609 39 H 6.593145 8.630242 4.893833 3.489311 7.432003 40 H 5.103763 7.182408 2.528719 5.642978 6.180146 41 H 4.215601 4.531974 4.952701 10.747925 4.598503 42 H 7.154869 6.270313 8.285653 14.942876 7.170485 43 H 6.736205 6.136551 7.440091 14.699242 7.017274 44 H 3.260695 3.963289 4.084150 10.962330 4.120351 45 H 2.510907 4.179301 2.755042 9.206346 3.738936 46 H 5.626189 6.940559 3.005885 9.654571 6.647227 47 H 6.630827 7.919944 3.470571 10.541486 7.735751 48 H 6.094857 6.952462 4.187739 11.337927 6.996750 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382159 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975925 2.527142 1.506716 2.481795 17 C 7.231244 4.806200 4.827129 3.916586 4.667187 18 C 6.671945 4.391137 4.280202 3.673764 4.351439 19 C 10.336902 8.958757 8.936023 8.923497 9.275012 20 C 7.371755 5.364816 5.292378 4.938436 5.488190 21 C 8.350944 6.398469 6.529377 6.144777 6.774786 22 C 9.221273 7.474605 7.595039 7.342053 7.890834 23 C 9.219814 7.666281 7.631698 7.541353 7.940103 24 C 8.340939 6.828367 6.606674 6.600963 6.881498 25 C 7.374108 5.635019 5.353995 5.240918 5.571455 26 C 3.312531 2.514833 1.525451 2.537102 2.999973 27 C 3.715931 3.580501 2.535355 3.621631 3.665335 28 C 4.381822 4.716008 3.805715 4.764999 4.657182 29 C 4.702328 5.073127 4.347236 5.118541 5.097985 30 C 4.384559 4.384827 3.844026 4.417014 4.640878 31 C 3.694745 3.103789 2.557414 3.121950 3.619503 32 H 3.128973 4.458040 5.221414 6.626499 7.627091 33 H 1.080455 2.865656 3.583164 4.880839 5.917532 34 H 4.342227 2.648815 1.931197 2.502541 3.100605 35 H 4.928402 2.743328 2.164446 1.092082 2.154363 36 H 8.155237 5.767171 5.886475 4.952468 5.664040 37 H 8.594263 6.547965 6.815895 6.306824 7.048567 38 H 10.055309 8.333200 8.554532 8.271955 8.869202 39 H 8.587998 7.285995 6.949556 7.077626 7.224019 40 H 6.829219 5.151161 4.640650 4.617631 4.799028 41 H 3.990275 3.823662 2.730554 3.865594 3.818445 42 H 5.532903 6.119875 5.430001 6.168892 6.061743 43 H 5.036908 5.061329 4.689296 5.087904 5.351948 44 H 2.734085 1.090068 2.183941 2.822215 4.232531 45 H 3.301207 1.089484 2.177270 2.732125 4.177778 46 H 6.056023 4.216842 2.778460 2.167588 1.091073 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028502 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453493 2.418334 25 C 4.158848 3.753463 2.486645 3.719285 1.397793 26 C 3.869797 6.254687 5.767533 10.306999 6.776829 27 C 4.879856 7.248540 6.572459 10.556396 7.393284 28 C 6.129544 8.535115 7.920946 11.893986 8.770880 29 C 6.575779 8.987956 8.559431 12.933104 9.559750 30 C 5.868212 8.213348 7.964285 12.739841 9.098863 31 C 4.528701 6.855400 6.612108 11.493216 7.768673 32 H 6.751811 7.928876 7.026104 8.816078 7.098781 33 H 5.744780 7.656047 7.228768 11.259734 8.076931 34 H 2.467272 4.218269 3.204005 7.109715 3.804240 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931634 37 H 4.821449 2.743448 2.723897 4.582591 2.157505 38 H 6.860566 5.068650 4.645480 2.670945 3.401847 39 H 6.182568 5.870455 4.631784 2.672999 3.401125 40 H 3.779626 4.020340 2.684836 4.592614 2.146828 41 H 4.903423 7.154516 6.304339 9.804172 6.939056 42 H 7.639337 10.053451 9.635280 13.952130 10.629980 43 H 6.507180 8.765591 8.657464 13.625011 9.866913 44 H 3.397393 5.168263 5.019756 9.875387 6.133326 45 H 2.561051 3.946399 3.543894 8.121189 4.481863 46 H 2.769888 4.797999 4.201682 8.595252 5.103353 47 H 2.685929 4.466477 4.389504 9.436530 5.581852 48 H 3.436698 5.699857 5.407987 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040455 9.082099 9.041513 7.941082 6.731907 27 C 8.716775 9.626862 9.388698 8.175430 7.089930 28 C 10.096943 11.008847 10.748979 9.515148 8.452059 29 C 10.847954 11.858888 11.725689 10.547458 9.403861 30 C 10.320654 11.430094 11.458567 10.375092 9.144399 31 C 8.965938 10.097702 10.184763 9.151941 7.891088 32 H 7.860079 8.297126 8.025986 7.273393 6.779068 33 H 9.084978 10.039371 10.093006 9.195301 8.148776 34 H 5.125494 6.013241 5.855764 4.742165 3.559103 35 H 6.797689 8.066536 8.396160 7.543700 6.170766 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281443 9.077266 8.707448 7.441525 6.456925 42 H 11.924988 12.925353 12.764087 11.565596 10.443198 43 H 11.041031 12.202611 12.315044 11.278542 10.015386 44 H 7.088311 8.241864 8.554329 7.783737 6.553583 45 H 5.413190 6.510413 6.809748 6.096586 4.911533 46 H 6.457073 7.444770 7.323646 6.168428 4.938051 47 H 6.777592 7.933566 8.086891 7.122845 5.810640 48 H 7.837585 8.941634 8.944121 7.835848 6.553244 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654495 5.647923 6.481431 7.248910 7.254979 33 H 3.143333 3.631225 4.037454 4.053775 3.611999 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759324 4.034484 4.986289 5.041557 4.089584 36 H 7.308628 8.323802 9.604949 10.027238 9.208450 37 H 8.336663 9.153042 10.518454 11.155143 10.503822 38 H 10.057358 10.647589 12.031166 12.851056 12.375860 39 H 8.167600 8.218652 9.506708 10.631992 10.600623 40 H 5.917602 6.159570 7.500024 8.501793 8.334683 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728902 3.973022 4.903424 4.957162 4.024974 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319368 3.650641 4.732858 5.439510 5.223022 47 H 4.010415 4.727009 5.639301 5.963909 5.412871 48 H 2.673589 3.195737 3.931867 4.243824 3.859666 31 32 33 34 35 31 C 0.000000 32 H 6.506609 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953894 4.925397 0.000000 35 H 2.823180 7.125533 4.807312 3.501507 0.000000 36 H 7.853491 8.734417 8.586604 5.257766 5.208230 37 H 9.127847 8.318700 9.264404 5.652902 6.806468 38 H 11.028363 9.047148 10.877904 7.035114 8.933800 39 H 9.452465 7.325414 9.465599 5.024991 8.083101 40 H 7.139355 6.424860 7.563117 2.775622 5.630855 41 H 3.363095 5.297715 4.176833 3.177366 4.518863 42 H 3.383894 8.033443 4.818156 6.932242 6.048322 43 H 2.131928 8.044244 4.130818 6.555809 4.557424 44 H 2.788372 5.156167 2.700330 3.637929 2.575060 45 H 4.093893 4.587227 3.794586 2.552588 3.023253 46 H 4.244812 7.389574 6.232586 2.674062 3.059627 47 H 4.434440 8.579523 6.846436 3.908774 2.518378 48 H 3.076375 7.890710 5.746271 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949956 2.472308 0.000000 41 H 8.230451 8.829090 10.120225 7.382053 5.480868 42 H 11.088652 12.237526 13.922618 11.609462 9.521018 43 H 9.711312 11.140016 13.116337 11.557257 9.248391 44 H 6.064023 7.097124 9.046835 8.298568 6.114166 45 H 4.854885 5.511928 7.326718 6.668301 4.602361 46 H 5.806269 6.889202 8.469988 6.394360 4.056853 47 H 5.354078 6.961451 8.863528 7.541173 5.151326 48 H 6.693222 8.111948 9.929904 8.103380 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462831 5.955843 4.499708 0.000000 45 H 4.572660 7.183337 6.061995 1.771437 0.000000 46 H 3.491636 6.394370 6.056840 4.763877 4.403375 47 H 4.895425 6.878313 5.991847 4.922467 4.823797 48 H 3.557350 5.139902 4.555411 4.423384 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4935309181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000021 -0.000005 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1363 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3499 3350. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000080 -0.000000426 -0.000000502 2 9 0.000000138 0.000000091 -0.000000040 3 9 0.000000637 0.000000833 0.000000321 4 8 0.000000147 0.000000231 0.000000121 5 7 -0.000000232 -0.000000004 0.000000539 6 7 -0.000000322 0.000000154 0.000000404 7 7 -0.000000004 0.000000347 0.000000806 8 7 -0.000000010 -0.000000294 -0.000000142 9 7 -0.000000448 -0.000000424 -0.000000104 10 6 -0.000000415 0.000000260 0.000000714 11 6 -0.000000316 0.000000190 0.000000670 12 6 -0.000000120 0.000000013 0.000000102 13 6 0.000000126 0.000000176 -0.000000034 14 6 0.000000179 -0.000000037 -0.000000219 15 6 0.000000365 0.000000085 -0.000000383 16 6 -0.000000139 -0.000000124 -0.000000385 17 6 -0.000000058 -0.000000588 -0.000000562 18 6 -0.000000161 -0.000000408 -0.000000121 19 6 -0.000000138 -0.000000585 0.000000075 20 6 -0.000000207 -0.000000375 -0.000000383 21 6 -0.000000369 -0.000000563 -0.000000403 22 6 -0.000000507 -0.000000551 -0.000000186 23 6 -0.000000413 -0.000000364 -0.000000259 24 6 -0.000000189 -0.000000222 -0.000000331 25 6 -0.000000132 -0.000000248 -0.000000133 26 6 0.000000237 0.000000285 0.000000067 27 6 0.000000321 0.000000494 0.000000233 28 6 0.000000475 0.000000651 0.000000322 29 6 0.000000505 0.000000652 0.000000176 30 6 0.000000338 0.000000472 0.000000140 31 6 0.000000250 0.000000237 0.000000157 32 1 -0.000000399 0.000000262 0.000000818 33 1 -0.000000175 0.000000337 0.000000501 34 1 0.000000066 0.000000050 -0.000000007 35 1 0.000000122 -0.000000094 -0.000000256 36 1 -0.000000285 -0.000000689 -0.000000563 37 1 -0.000000461 -0.000000687 -0.000000346 38 1 -0.000000535 -0.000000715 -0.000000253 39 1 -0.000000048 -0.000000148 -0.000000062 40 1 0.000000031 -0.000000118 -0.000000134 41 1 0.000000351 0.000000519 0.000000202 42 1 0.000000578 0.000000778 0.000000276 43 1 0.000000335 0.000000433 0.000000104 44 1 -0.000000183 -0.000000074 0.000000199 45 1 -0.000000191 -0.000000122 0.000000100 46 1 0.000000423 0.000000142 -0.000000337 47 1 0.000000427 -0.000000025 -0.000000565 48 1 0.000000486 0.000000192 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000833 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 0.000000284 RMS 0.000000054 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -2.09D-11 DEPred=-3.42D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.88713290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60839 0.39161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.261233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973894 7.928259 6.666796 2 9 0 -2.010748 10.807670 2.820753 3 9 0 2.349025 9.406371 -0.071945 4 8 0 1.087316 8.425782 4.448302 5 7 0 1.127519 11.186783 5.096725 6 7 0 2.119143 10.907693 5.972518 7 7 0 2.735325 12.582006 4.589418 8 7 0 -0.487344 7.382548 6.488937 9 7 0 3.761462 4.252703 11.999751 10 6 0 3.055862 11.767521 5.628277 11 6 0 1.517472 12.184096 4.282644 12 6 0 -0.104813 10.428553 5.106723 13 6 0 -0.056365 9.192573 4.169299 14 6 0 -1.346829 8.332250 4.367482 15 6 0 -1.354408 7.107835 3.441627 16 6 0 -1.471168 7.876921 5.798358 17 6 0 -2.190558 7.235645 8.031527 18 6 0 -0.870975 7.018648 7.765210 19 6 0 2.981968 4.723782 11.286245 20 6 0 0.123616 6.437371 8.684353 21 6 0 -0.112455 6.380379 10.061757 22 6 0 0.818405 5.817848 10.916929 23 6 0 2.013412 5.306404 10.402798 24 6 0 2.264294 5.366639 9.029851 25 6 0 1.324660 5.928347 8.182144 26 6 0 0.058723 9.653790 2.719804 27 6 0 1.168864 9.310356 1.952777 28 6 0 1.266864 9.753463 0.645390 29 6 0 0.295528 10.538316 0.050608 30 6 0 -0.817127 10.888801 0.804691 31 6 0 -0.912048 10.444205 2.109787 32 1 0 4.002378 11.814576 6.147896 33 1 0 0.888632 12.583471 3.500056 34 1 0 0.945323 8.005938 5.317359 35 1 0 -2.208100 8.961254 4.132518 36 1 0 -2.740500 7.011549 8.932608 37 1 0 -1.024812 6.794672 10.475519 38 1 0 0.629653 5.779500 11.983398 39 1 0 3.192137 4.971358 8.633047 40 1 0 1.514391 5.970758 7.116907 41 1 0 1.950861 8.701027 2.384543 42 1 0 0.412446 10.864231 -0.975669 43 1 0 -1.611966 11.500793 0.395478 44 1 0 -0.927149 11.085600 4.823349 45 1 0 -0.254350 10.104962 6.136238 46 1 0 -0.464694 6.500673 3.615418 47 1 0 -2.238531 6.494269 3.627263 48 1 0 -1.365800 7.414819 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900072 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794382 0.000000 5 N 5.468518 3.895189 5.601526 2.836405 0.000000 6 N 5.941218 5.196117 6.232363 3.089949 1.352118 7 N 7.652976 5.366717 5.653511 4.473258 2.188389 8 N 2.551934 5.244788 7.428730 2.780663 4.360991 9 N 9.344257 12.670438 13.201557 9.032720 10.132664 10 C 7.223324 5.871460 6.210248 4.053978 2.082861 11 C 6.630890 4.059558 5.231604 3.786476 1.345149 12 C 4.113019 3.000329 5.821064 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701020 3.808548 5.598560 2.951677 5.053427 16 C 1.736377 4.212667 7.168930 2.944443 4.266222 17 C 1.719250 6.320115 9.538665 5.000038 5.935839 18 C 2.540900 6.332726 8.802876 4.100830 5.337428 19 C 8.190254 11.558782 12.301859 8.003248 9.138901 20 C 3.985957 7.618190 9.510003 4.777722 6.036208 21 C 4.702077 8.696928 10.858519 6.093768 7.020726 22 C 6.074454 9.922222 11.660860 6.979740 7.924379 23 C 6.760551 10.195351 11.253559 6.785587 7.969822 24 C 6.291625 9.296973 9.958379 5.633314 7.115884 25 C 4.977298 7.979803 9.015318 4.498343 6.099985 26 C 5.268109 2.371569 3.619470 2.356631 3.023599 27 C 6.426088 3.620120 2.345527 2.648918 3.661570 28 C 7.587670 4.072628 1.343918 4.032011 4.678484 29 C 7.827864 3.614576 2.348014 4.942614 5.155193 30 C 6.912360 2.344316 3.604249 4.792626 4.721441 31 C 5.598886 1.358205 4.058528 3.679693 3.692297 32 H 8.002567 6.945605 6.871641 4.782273 3.124723 33 H 6.827763 3.467179 4.998590 4.269078 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193689 35 H 2.841845 2.273527 6.216352 3.353538 4.124201 36 H 2.455348 7.231724 10.616987 6.063104 6.863537 37 H 4.426095 8.698946 11.377731 6.591582 7.270116 38 H 6.772663 10.779994 12.705972 7.999371 8.769996 39 H 7.115430 9.742449 9.805970 5.820258 7.443099 40 H 4.917226 7.367446 8.011220 3.651163 5.606935 41 H 6.571764 4.508056 2.586576 2.254012 3.769988 42 H 8.859712 4.504208 2.586970 5.985060 6.122854 43 H 7.344880 2.553704 4.504946 5.759097 5.450239 44 H 4.190020 2.293866 6.125114 3.357583 2.075243 45 H 3.523556 3.817221 6.768096 2.732918 2.039727 46 H 4.200595 4.644567 5.473275 2.609306 5.166144 47 H 3.440327 4.394061 6.573443 3.932697 5.958968 48 H 4.593702 3.479811 4.883601 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405321 0.000000 9 N 9.127631 11.195681 7.630029 0.000000 10 C 1.317288 1.358439 5.702898 9.877553 0.000000 11 C 2.201565 1.317425 5.651715 11.291423 2.085883 12 C 2.434165 3.601575 3.366749 10.030107 3.471991 13 C 3.305461 4.411154 2.973661 10.014694 4.294756 14 C 4.606736 5.896920 2.478149 10.049322 5.724892 15 C 5.736714 6.928916 3.180152 10.371374 6.778245 16 C 4.701728 6.426036 1.299698 8.886656 5.971574 17 C 6.024697 8.043383 2.302629 7.750566 7.337468 18 C 5.222952 7.351326 1.381473 6.858663 6.522142 19 C 8.198836 10.327633 6.489940 1.156987 9.035061 20 C 5.596424 7.832372 2.467079 5.385031 6.807949 21 C 6.496036 8.747372 3.729601 4.825977 7.662590 22 C 7.214266 9.458636 4.874461 3.504821 8.268897 23 C 7.142338 9.340820 5.087480 2.591568 8.101160 24 C 6.330216 8.485331 4.253427 3.507516 7.291679 25 C 5.505228 7.692128 2.874893 4.829069 6.604185 26 C 4.049414 4.385670 4.434309 11.357792 4.680803 27 C 4.428638 4.484346 5.199637 11.543098 4.807049 28 C 5.516967 5.070738 6.545650 12.860906 5.664460 29 C 6.207337 5.543471 7.212755 13.939284 6.343562 30 C 5.943777 5.459946 6.686795 13.796037 6.248134 31 C 4.931900 4.901234 5.360138 12.569319 5.465826 32 H 2.097562 2.150169 6.317974 9.564736 1.080791 33 H 3.230396 2.144058 6.154375 12.243352 3.145152 34 H 3.198010 4.967333 1.952882 8.165279 4.324414 35 H 5.089132 6.144596 3.317533 10.940726 6.149938 36 H 6.896245 8.937446 3.344529 7.700266 8.193637 37 H 6.861371 9.070725 4.065379 5.629681 8.054619 38 H 8.040374 10.265421 5.831513 3.484193 9.062585 39 H 6.593163 8.630270 4.893835 3.489312 7.432028 40 H 5.103790 7.182442 2.528723 5.642978 6.180179 41 H 4.215597 4.531981 4.952705 10.747934 4.598502 42 H 7.154859 6.270304 8.285655 14.942882 7.170473 43 H 6.736195 6.136537 7.440091 14.699241 7.017261 44 H 3.260696 3.963290 4.084142 10.962313 4.120352 45 H 2.510906 4.179300 2.755036 9.206327 3.738934 46 H 5.626186 6.940563 3.005883 9.654575 6.647226 47 H 6.630826 7.919944 3.470572 10.541493 7.735751 48 H 6.094852 6.952460 4.187737 11.337930 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975922 2.527142 1.506716 2.481796 17 C 7.231236 4.806191 4.827127 3.916586 4.667190 18 C 6.671941 4.391129 4.280201 3.673764 4.351440 19 C 10.336898 8.958745 8.936021 8.923497 9.275015 20 C 7.371752 5.364807 5.292376 4.938436 5.488192 21 C 8.350925 6.398448 6.529368 6.144774 6.774789 22 C 9.221255 7.474585 7.595031 7.342051 7.890838 23 C 9.219810 7.666270 7.631697 7.541353 7.940105 24 C 8.340950 6.828366 6.606678 6.600965 6.881499 25 C 7.374122 5.635021 5.354001 5.240921 5.571454 26 C 3.312532 2.514833 1.525451 2.537102 2.999975 27 C 3.715937 3.580502 2.535355 3.621630 3.665334 28 C 4.381826 4.716009 3.805715 4.764998 4.657183 29 C 4.702325 5.073127 4.347236 5.118541 5.097989 30 C 4.384552 4.384826 3.844026 4.417015 4.640884 31 C 3.694739 3.103788 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221412 6.626499 7.627087 33 H 1.080455 2.865656 3.583168 4.880840 5.917536 34 H 4.342234 2.648814 1.931197 2.502540 3.100600 35 H 4.928401 2.743330 2.164447 1.092082 2.154363 36 H 8.155227 5.767162 5.886473 4.952468 5.664044 37 H 8.594231 6.547936 6.815881 6.306819 7.048571 38 H 10.055282 8.333174 8.554521 8.271952 8.869207 39 H 8.588021 7.286002 6.949566 7.077630 7.224019 40 H 6.829248 5.151175 4.640664 4.617636 4.799025 41 H 3.990286 3.823665 2.730554 3.865593 3.818441 42 H 5.532900 6.119875 5.430001 6.168893 6.061747 43 H 5.036898 5.061327 4.689296 5.087905 5.351956 44 H 2.734086 1.090068 2.183941 2.822213 4.232531 45 H 3.301206 1.089483 2.177270 2.732127 4.177778 46 H 6.056028 4.216842 2.778461 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533539 1.473743 4.228050 0.000000 21 C 4.718295 3.028502 2.501374 3.717409 1.398650 22 C 5.973415 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933106 3.762760 2.453494 2.418334 25 C 4.158850 3.753461 2.486645 3.719286 1.397793 26 C 3.869797 6.254685 5.767533 10.307000 6.776829 27 C 4.879857 7.248541 6.572461 10.556402 7.393287 28 C 6.129545 8.535116 7.920948 11.893993 8.770884 29 C 6.575779 8.987954 8.559432 12.933108 9.559751 30 C 5.868211 8.213344 7.964283 12.739841 9.098862 31 C 4.528700 6.855396 6.612105 11.493214 7.768670 32 H 6.751815 7.928879 7.026108 8.816077 7.098785 33 H 5.744777 7.656036 7.228763 11.259729 8.076926 34 H 2.467273 4.218271 3.204006 7.109717 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821445 2.743450 2.723896 4.582591 2.157505 38 H 6.860564 5.068652 4.645480 2.670945 3.401847 39 H 6.182570 5.870453 4.631784 2.672999 3.401125 40 H 3.779629 4.020338 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304343 9.804181 6.939061 42 H 7.639337 10.053449 9.635281 13.952135 10.629982 43 H 6.507179 8.765586 8.657461 13.625010 9.866911 44 H 3.397385 5.168246 5.019741 9.875371 6.133310 45 H 2.561050 3.946391 3.543883 8.121170 4.481849 46 H 2.769888 4.798001 4.201683 8.595255 5.103354 47 H 2.685931 4.466484 4.389508 9.436537 5.581857 48 H 3.436698 5.699860 5.407988 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040448 9.082094 9.041513 7.941090 6.731915 27 C 8.716771 9.626861 9.388703 8.175442 7.089942 28 C 10.096940 11.008846 10.748985 9.515161 8.452072 29 C 10.847949 11.858884 11.725692 10.547468 9.403871 30 C 10.320645 11.430087 11.458567 10.375100 9.144406 31 C 8.965928 10.097693 10.184760 9.151946 7.891094 32 H 7.860067 8.297114 8.025988 7.273410 6.779088 33 H 9.084957 10.039352 10.093001 9.195311 8.148788 34 H 5.125491 6.013238 5.855766 4.742171 3.559112 35 H 6.797685 8.066534 8.396160 7.543702 6.170769 36 H 2.929159 4.245969 5.260100 5.269074 4.273411 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281443 9.077268 8.707456 7.441540 6.456939 42 H 11.924983 12.925350 12.764091 11.565608 10.443209 43 H 11.041020 12.202602 12.315042 11.278547 10.015393 44 H 7.088283 8.241838 8.554312 7.783732 6.553580 45 H 5.413165 6.510388 6.809730 6.096578 4.911529 46 H 6.457077 7.444774 7.323648 6.168428 4.938050 47 H 6.777601 7.933576 8.086897 7.122846 5.810640 48 H 7.837588 8.941637 8.944122 7.835848 6.553244 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654488 5.647915 6.481420 7.248896 7.254966 33 H 3.143338 3.631237 4.037465 4.053779 3.611996 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089581 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336650 9.153033 10.518444 11.155130 10.503806 38 H 10.057348 10.647584 12.031161 12.851048 12.375848 39 H 8.167612 8.218670 9.506727 10.632009 10.600636 40 H 5.917619 6.159589 7.500044 8.501811 8.334698 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319373 3.650645 4.732864 5.439519 5.223032 47 H 4.010415 4.727007 5.639301 5.963911 5.412875 48 H 2.673589 3.195732 3.931865 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506599 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953898 4.925405 0.000000 35 H 2.823179 7.125534 4.807309 3.501507 0.000000 36 H 7.853486 8.734419 8.586590 5.257768 5.208230 37 H 9.127830 8.318678 9.264370 5.652895 6.806461 38 H 11.028350 9.047127 10.877876 7.035109 8.933796 39 H 9.452476 7.325442 9.465622 5.025001 8.083105 40 H 7.139369 6.424894 7.563145 2.775639 5.630860 41 H 3.363095 5.297711 4.176850 3.177368 4.518860 42 H 3.383894 8.033427 4.818159 6.932243 6.048318 43 H 2.131928 8.044230 4.130810 6.555810 4.557422 44 H 2.788375 5.156167 2.700330 3.637927 2.575060 45 H 4.093894 4.587226 3.794585 2.552583 3.023261 46 H 4.244820 7.389571 6.232595 2.674056 3.059627 47 H 4.434443 8.579522 6.846438 3.908771 2.518377 48 H 3.076383 7.890702 5.746276 3.772773 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317584 0.000000 38 H 4.709904 2.457952 0.000000 39 H 6.280788 4.949933 4.294679 0.000000 40 H 4.741741 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829084 10.120224 7.382073 5.480889 42 H 11.088650 12.237513 13.922610 11.609481 9.521037 43 H 9.711307 11.139998 13.116323 11.557269 9.248405 44 H 6.064004 7.097087 9.046803 8.298571 6.114175 45 H 4.854877 5.511895 7.326688 6.668299 4.602368 46 H 5.806272 6.889206 8.469993 6.394358 4.056848 47 H 5.354086 6.961463 8.863541 7.541172 5.151320 48 H 6.693227 8.111950 9.929908 8.103380 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491636 6.394379 6.056851 4.763877 4.403372 47 H 4.895421 6.878316 5.991853 4.922466 4.823799 48 H 3.557341 5.139906 4.555421 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937537389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000013 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3142 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2262 2153. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000000465 -0.000000430 2 9 0.000000065 0.000000114 -0.000000026 3 9 0.000000612 0.000000832 0.000000351 4 8 0.000000245 0.000000140 0.000000005 5 7 -0.000000352 0.000000416 0.000000349 6 7 -0.000000150 0.000000003 0.000000582 7 7 -0.000000415 0.000000311 0.000000834 8 7 -0.000000079 -0.000000041 -0.000000404 9 7 -0.000000443 -0.000000440 -0.000000116 10 6 -0.000000184 0.000000277 0.000000696 11 6 -0.000000201 0.000000104 0.000000447 12 6 -0.000000110 -0.000000007 0.000000156 13 6 -0.000000076 0.000000103 0.000000159 14 6 0.000000172 0.000000032 -0.000000251 15 6 0.000000301 0.000000071 -0.000000362 16 6 0.000000208 -0.000000366 -0.000000194 17 6 -0.000000299 -0.000000449 -0.000000430 18 6 -0.000000151 -0.000000429 -0.000000439 19 6 -0.000000387 -0.000000422 -0.000000139 20 6 -0.000000213 -0.000000408 -0.000000235 21 6 -0.000000379 -0.000000657 -0.000000213 22 6 -0.000000487 -0.000000574 -0.000000309 23 6 -0.000000260 -0.000000471 -0.000000123 24 6 -0.000000143 -0.000000230 -0.000000106 25 6 0.000000003 -0.000000192 -0.000000240 26 6 0.000000275 0.000000264 0.000000157 27 6 0.000000423 0.000000458 0.000000176 28 6 0.000000394 0.000000715 0.000000253 29 6 0.000000489 0.000000607 0.000000251 30 6 0.000000395 0.000000422 0.000000146 31 6 0.000000218 0.000000354 -0.000000040 32 1 -0.000000391 0.000000265 0.000000872 33 1 -0.000000090 0.000000293 0.000000605 34 1 0.000000081 0.000000085 0.000000012 35 1 0.000000111 -0.000000072 -0.000000241 36 1 -0.000000307 -0.000000696 -0.000000574 37 1 -0.000000442 -0.000000771 -0.000000366 38 1 -0.000000570 -0.000000769 -0.000000289 39 1 -0.000000029 -0.000000095 -0.000000084 40 1 0.000000057 -0.000000084 -0.000000153 41 1 0.000000388 0.000000511 0.000000259 42 1 0.000000577 0.000000765 0.000000320 43 1 0.000000350 0.000000413 0.000000133 44 1 -0.000000118 -0.000000037 0.000000145 45 1 -0.000000290 -0.000000183 0.000000123 46 1 0.000000447 0.000000139 -0.000000335 47 1 0.000000441 -0.000000019 -0.000000565 48 1 0.000000488 0.000000186 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 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 0.000000214 RMS 0.000000053 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -3.64D-12 DEPred=-1.26D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.22826594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45983 0.54017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 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0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.507715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928259 6.666797 2 9 0 -2.010748 10.807671 2.820752 3 9 0 2.349025 9.406367 -0.071944 4 8 0 1.087315 8.425783 4.448303 5 7 0 1.127521 11.186784 5.096725 6 7 0 2.119144 10.907694 5.972518 7 7 0 2.735328 12.582004 4.589415 8 7 0 -0.487345 7.382550 6.488939 9 7 0 3.761463 4.252702 11.999749 10 6 0 3.055864 11.767521 5.628275 11 6 0 1.517474 12.184095 4.282641 12 6 0 -0.104813 10.428556 5.106723 13 6 0 -0.056365 9.192574 4.169299 14 6 0 -1.346830 8.332252 4.367483 15 6 0 -1.354411 7.107838 3.441628 16 6 0 -1.471169 7.876923 5.798360 17 6 0 -2.190559 7.235644 8.031528 18 6 0 -0.870976 7.018649 7.765211 19 6 0 2.981968 4.723782 11.286244 20 6 0 0.123616 6.437371 8.684353 21 6 0 -0.112459 6.380369 10.061757 22 6 0 0.818401 5.817839 10.916928 23 6 0 2.013412 5.306404 10.402797 24 6 0 2.264298 5.366649 9.029852 25 6 0 1.324664 5.928357 8.182145 26 6 0 0.058723 9.653790 2.719804 27 6 0 1.168864 9.310355 1.952778 28 6 0 1.266864 9.753460 0.645390 29 6 0 0.295528 10.538313 0.050608 30 6 0 -0.817127 10.888799 0.804690 31 6 0 -0.912048 10.444204 2.109786 32 1 0 4.002379 11.814576 6.147895 33 1 0 0.888636 12.583470 3.500053 34 1 0 0.945322 8.005940 5.317360 35 1 0 -2.208101 8.961257 4.132520 36 1 0 -2.740501 7.011548 8.932608 37 1 0 -1.024820 6.794654 10.475519 38 1 0 0.629645 5.779482 11.983396 39 1 0 3.192145 4.971375 8.633048 40 1 0 1.514399 5.970776 7.116909 41 1 0 1.950861 8.701026 2.384544 42 1 0 0.412446 10.864226 -0.975670 43 1 0 -1.611966 11.500791 0.395477 44 1 0 -0.927147 11.085603 4.823347 45 1 0 -0.254350 10.104965 6.136238 46 1 0 -0.464697 6.500675 3.615418 47 1 0 -2.238534 6.494271 3.627266 48 1 0 -1.365804 7.414821 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468521 3.895190 5.601526 2.836405 0.000000 6 N 5.941221 5.196118 6.232363 3.089950 1.352118 7 N 7.652979 5.366718 5.653509 4.473257 2.188389 8 N 2.551934 5.244788 7.428729 2.780662 4.360991 9 N 9.344257 12.670439 13.201554 9.032719 10.132665 10 C 7.223327 5.871461 6.210247 4.053978 2.082861 11 C 6.630893 4.059559 5.231602 3.786475 1.345149 12 C 4.113022 3.000330 5.821064 2.421938 1.446947 13 C 4.043262 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847409 15 C 3.701018 3.808547 5.598559 2.951677 5.053428 16 C 1.736377 4.212668 7.168929 2.944443 4.266223 17 C 1.719250 6.320118 9.538664 5.000039 5.935842 18 C 2.540900 6.332728 8.802875 4.100830 5.337430 19 C 8.190255 11.558783 12.301856 8.003247 9.138901 20 C 3.985957 7.618192 9.510001 4.777721 6.036209 21 C 4.702077 8.696933 10.858520 6.093771 7.020735 22 C 6.074454 9.922226 11.660860 6.979742 7.924386 23 C 6.760552 10.195352 11.253557 6.785587 7.969823 24 C 6.291625 9.296971 9.958373 5.633310 7.115879 25 C 4.977298 7.979800 9.015312 4.498339 6.099979 26 C 5.268110 2.371569 3.619470 2.356631 3.023599 27 C 6.426089 3.620120 2.345527 2.648917 3.661570 28 C 7.587670 4.072628 1.343918 4.032010 4.678484 29 C 7.827865 3.614576 2.348014 4.942614 5.155193 30 C 6.912362 2.344316 3.604249 4.792626 4.721441 31 C 5.598888 1.358205 4.058528 3.679693 3.692298 32 H 8.002570 6.945606 6.871641 4.782273 3.124723 33 H 6.827767 3.467180 4.998588 4.269076 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193688 35 H 2.841845 2.273528 6.216353 3.353538 4.124201 36 H 2.455348 7.231727 10.616986 6.063104 6.863540 37 H 4.426095 8.698954 11.377735 6.591588 7.270131 38 H 6.772663 10.780000 12.705974 7.999375 8.770007 39 H 7.115431 9.742444 9.805962 5.820252 7.443088 40 H 4.917227 7.367441 8.011211 3.651153 5.606921 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122855 43 H 7.344882 2.553704 4.504946 5.759096 5.450240 44 H 4.190024 2.293867 6.125114 3.357583 2.075243 45 H 3.523559 3.817221 6.768097 2.732919 2.039727 46 H 4.200594 4.644565 5.473273 2.609306 5.166144 47 H 3.440323 4.394060 6.573443 3.932697 5.958968 48 H 4.593701 3.479809 4.883602 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405320 0.000000 9 N 9.127631 11.195681 7.630029 0.000000 10 C 1.317288 1.358439 5.702897 9.877553 0.000000 11 C 2.201565 1.317425 5.651715 11.291423 2.085883 12 C 2.434165 3.601575 3.366749 10.030108 3.471991 13 C 3.305461 4.411154 2.973660 10.014694 4.294756 14 C 4.606736 5.896919 2.478149 10.049322 5.724892 15 C 5.736715 6.928916 3.180153 10.371374 6.778245 16 C 4.701729 6.426036 1.299698 8.886656 5.971575 17 C 6.024700 8.043386 2.302629 7.750567 7.337471 18 C 5.222953 7.351328 1.381473 6.858664 6.522143 19 C 8.198836 10.327633 6.489940 1.156987 9.035061 20 C 5.596425 7.832373 2.467079 5.385032 6.807950 21 C 6.496045 8.747382 3.729602 4.825977 7.662600 22 C 7.214274 9.458645 4.874462 3.504821 8.268906 23 C 7.142339 9.340821 5.087480 2.591568 8.101160 24 C 6.330209 8.485323 4.253427 3.507516 7.291671 25 C 5.505220 7.692119 2.874892 4.829069 6.604176 26 C 4.049415 4.385670 4.434309 11.357791 4.680804 27 C 4.428638 4.484345 5.199636 11.543096 4.807049 28 C 5.516967 5.070737 6.545649 12.860904 5.664460 29 C 6.207337 5.543471 7.212755 13.939282 6.343562 30 C 5.943778 5.459947 6.686794 13.796037 6.248135 31 C 4.931901 4.901234 5.360138 12.569319 5.465827 32 H 2.097562 2.150169 6.317973 9.564736 1.080791 33 H 3.230396 2.144058 6.154374 12.243352 3.145152 34 H 3.198010 4.967332 1.952882 8.165279 4.324413 35 H 5.089132 6.144595 3.317533 10.940726 6.149937 36 H 6.896248 8.937450 3.344529 7.700267 8.193640 37 H 6.861387 9.070741 4.065381 5.629681 8.054636 38 H 8.040387 10.265435 5.831514 3.484193 9.062599 39 H 6.593150 8.630256 4.893834 3.489312 7.432013 40 H 5.103774 7.182425 2.528721 5.642978 6.180162 41 H 4.215597 4.531979 4.952704 10.747932 4.598501 42 H 7.154860 6.270304 8.285655 14.942880 7.170474 43 H 6.736196 6.136538 7.440091 14.699241 7.017262 44 H 3.260696 3.963289 4.084143 10.962315 4.120352 45 H 2.510907 4.179301 2.755036 9.206329 3.738935 46 H 5.626187 6.940561 3.005884 9.654575 6.647226 47 H 6.630827 7.919944 3.470572 10.541493 7.735751 48 H 6.094853 6.952460 4.187738 11.337930 6.996745 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975923 2.527142 1.506716 2.481796 17 C 7.231240 4.806194 4.827128 3.916586 4.667189 18 C 6.671943 4.391131 4.280201 3.673764 4.351440 19 C 10.336898 8.958747 8.936021 8.923497 9.275015 20 C 7.371753 5.364809 5.292376 4.938436 5.488192 21 C 8.350934 6.398455 6.529372 6.144776 6.774788 22 C 9.221263 7.474591 7.595034 7.342052 7.890837 23 C 9.219810 7.666272 7.631697 7.541353 7.940105 24 C 8.340943 6.828362 6.606675 6.600965 6.881500 25 C 7.374115 5.635017 5.353997 5.240920 5.571456 26 C 3.312531 2.514833 1.525451 2.537102 2.999975 27 C 3.715935 3.580502 2.535355 3.621630 3.665334 28 C 4.381824 4.716009 3.805715 4.764998 4.657183 29 C 4.702325 5.073127 4.347236 5.118541 5.097988 30 C 4.384552 4.384826 3.844026 4.417014 4.640882 31 C 3.694739 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221412 6.626499 7.627088 33 H 1.080455 2.865656 3.583167 4.880839 5.917535 34 H 4.342232 2.648814 1.931197 2.502540 3.100602 35 H 4.928401 2.743330 2.164446 1.092082 2.154363 36 H 8.155231 5.767165 5.886474 4.952468 5.664042 37 H 8.594246 6.547948 6.815888 6.306821 7.048569 38 H 10.055294 8.333183 8.554526 8.271953 8.869205 39 H 8.588008 7.285994 6.949560 7.077629 7.224021 40 H 6.829233 5.151165 4.640656 4.617634 4.799028 41 H 3.990284 3.823664 2.730554 3.865593 3.818442 42 H 5.532899 6.119875 5.430001 6.168892 6.061746 43 H 5.036899 5.061328 4.689296 5.087904 5.351954 44 H 2.734086 1.090068 2.183941 2.822213 4.232531 45 H 3.301207 1.089483 2.177270 2.732127 4.177778 46 H 6.056026 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753462 2.486645 3.719286 1.397793 26 C 3.869797 6.254686 5.767533 10.306999 6.776828 27 C 4.879856 7.248541 6.572461 10.556400 7.393286 28 C 6.129544 8.535115 7.920947 11.893991 8.770883 29 C 6.575779 8.987954 8.559431 12.933107 9.559751 30 C 5.868211 8.213345 7.964284 12.739840 9.098862 31 C 4.528700 6.855397 6.612106 11.493214 7.768671 32 H 6.751816 7.928882 7.026110 8.816078 7.098786 33 H 5.744778 7.656039 7.228765 11.259729 8.076927 34 H 2.467273 4.218271 3.204006 7.109716 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743449 2.723896 4.582591 2.157505 38 H 6.860565 5.068651 4.645480 2.670945 3.401847 39 H 6.182569 5.870455 4.631784 2.672999 3.401125 40 H 3.779628 4.020339 2.684836 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804178 6.939060 42 H 7.639336 10.053449 9.635281 13.952133 10.629982 43 H 6.507180 8.765587 8.657462 13.625010 9.866911 44 H 3.397386 5.168250 5.019744 9.875373 6.133313 45 H 2.561050 3.946394 3.543886 8.121173 4.481851 46 H 2.769888 4.798000 4.201683 8.595256 5.103354 47 H 2.685931 4.466481 4.389507 9.436536 5.581856 48 H 3.436698 5.699859 5.407988 10.257090 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040451 9.082096 9.041513 7.941086 6.731911 27 C 8.716774 9.626862 9.388701 8.175437 7.089936 28 C 10.096942 11.008848 10.748983 9.515156 8.452067 29 C 10.847951 11.858886 11.725691 10.547464 9.403867 30 C 10.320648 11.430089 11.458567 10.375096 9.144403 31 C 8.965932 10.097696 10.184761 9.151943 7.891090 32 H 7.860077 8.297123 8.025988 7.273402 6.779079 33 H 9.084966 10.039359 10.093002 9.195305 8.148781 34 H 5.125493 6.013240 5.855765 4.742168 3.559108 35 H 6.797687 8.066535 8.396160 7.543701 6.170768 36 H 2.929158 4.245968 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281445 9.077268 8.707454 7.441534 6.456934 42 H 11.924986 12.925351 12.764090 11.565603 10.443205 43 H 11.041024 12.202605 12.315042 11.278544 10.015389 44 H 7.088292 8.241845 8.554314 7.783730 6.553577 45 H 5.413173 6.510395 6.809733 6.096575 4.911525 46 H 6.457076 7.444773 7.323648 6.168430 4.938052 47 H 6.777598 7.933573 8.086896 7.122848 5.810642 48 H 7.837587 8.941636 8.944123 7.835849 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654488 5.647915 6.481420 7.248897 7.254967 33 H 3.143337 3.631235 4.037463 4.053778 3.611996 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308627 8.323802 9.604949 10.027236 9.208447 37 H 8.336656 9.153038 10.518449 11.155136 10.503813 38 H 10.057352 10.647587 12.031164 12.851052 12.375853 39 H 8.167606 8.218662 9.506719 10.632001 10.600630 40 H 5.917611 6.159581 7.500036 8.501803 8.334691 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973026 4.903429 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319371 3.650643 4.732862 5.439516 5.223029 47 H 4.010415 4.727007 5.639300 5.963910 5.412874 48 H 2.673589 3.195733 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506600 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953897 4.925403 0.000000 35 H 2.823179 7.125534 4.807309 3.501508 0.000000 36 H 7.853488 8.734423 8.586594 5.257768 5.208230 37 H 9.127837 8.318694 9.264385 5.652900 6.806464 38 H 11.028355 9.047141 10.877887 7.035112 8.933798 39 H 9.452471 7.325426 9.465610 5.024995 8.083103 40 H 7.139362 6.424877 7.563131 2.775630 5.630858 41 H 3.363095 5.297710 4.176847 3.177367 4.518861 42 H 3.383894 8.033428 4.818158 6.932242 6.048319 43 H 2.131928 8.044231 4.130810 6.555810 4.557423 44 H 2.788375 5.156167 2.700330 3.637927 2.575059 45 H 4.093894 4.587227 3.794585 2.552583 3.023259 46 H 4.244818 7.389571 6.232593 2.674058 3.059627 47 H 4.434443 8.579523 6.846437 3.908772 2.518377 48 H 3.076381 7.890704 5.746274 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829088 10.120226 7.382064 5.480880 42 H 11.088651 12.237519 13.922614 11.609473 9.521029 43 H 9.711308 11.140005 13.116328 11.557263 9.248399 44 H 6.064009 7.097100 9.046813 8.298564 6.114167 45 H 4.854880 5.511909 7.326698 6.668293 4.602359 46 H 5.806271 6.889205 8.469991 6.394361 4.056853 47 H 5.354082 6.961458 8.863536 7.541176 5.151326 48 H 6.693225 8.111949 9.929907 8.103381 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462835 5.955847 4.499711 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491635 6.394376 6.056848 4.763877 4.403372 47 H 4.895421 6.878315 5.991852 4.922466 4.823799 48 H 3.557343 5.139905 4.555419 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937257837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000005 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 286. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2043 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 286. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3139 761. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000000429 -0.000000434 2 9 0.000000065 0.000000109 0.000000000 3 9 0.000000603 0.000000841 0.000000362 4 8 0.000000202 0.000000179 0.000000066 5 7 -0.000000265 0.000000313 0.000000263 6 7 -0.000000203 -0.000000036 0.000000593 7 7 -0.000000436 0.000000298 0.000000781 8 7 -0.000000146 -0.000000155 -0.000000384 9 7 -0.000000488 -0.000000403 -0.000000142 10 6 -0.000000221 0.000000308 0.000000698 11 6 -0.000000178 0.000000238 0.000000577 12 6 -0.000000127 -0.000000034 0.000000155 13 6 -0.000000005 0.000000077 0.000000113 14 6 0.000000138 0.000000004 -0.000000246 15 6 0.000000354 0.000000080 -0.000000363 16 6 0.000000291 -0.000000345 -0.000000128 17 6 -0.000000336 -0.000000504 -0.000000406 18 6 -0.000000089 -0.000000309 -0.000000582 19 6 -0.000000230 -0.000000527 -0.000000018 20 6 -0.000000218 -0.000000427 -0.000000129 21 6 -0.000000359 -0.000000581 -0.000000225 22 6 -0.000000510 -0.000000511 -0.000000282 23 6 -0.000000335 -0.000000426 -0.000000136 24 6 -0.000000124 -0.000000291 -0.000000178 25 6 -0.000000066 -0.000000247 -0.000000299 26 6 0.000000212 0.000000293 0.000000159 27 6 0.000000441 0.000000463 0.000000129 28 6 0.000000398 0.000000725 0.000000223 29 6 0.000000485 0.000000615 0.000000289 30 6 0.000000413 0.000000421 0.000000130 31 6 0.000000242 0.000000342 -0.000000074 32 1 -0.000000387 0.000000247 0.000000855 33 1 -0.000000100 0.000000279 0.000000622 34 1 0.000000059 0.000000072 0.000000018 35 1 0.000000113 -0.000000075 -0.000000257 36 1 -0.000000298 -0.000000694 -0.000000561 37 1 -0.000000417 -0.000000718 -0.000000380 38 1 -0.000000533 -0.000000724 -0.000000275 39 1 -0.000000038 -0.000000148 -0.000000085 40 1 0.000000024 -0.000000117 -0.000000156 41 1 0.000000377 0.000000501 0.000000246 42 1 0.000000579 0.000000768 0.000000322 43 1 0.000000361 0.000000413 0.000000132 44 1 -0.000000150 -0.000000041 0.000000149 45 1 -0.000000251 -0.000000158 0.000000125 46 1 0.000000427 0.000000141 -0.000000336 47 1 0.000000426 -0.000000021 -0.000000565 48 1 0.000000485 0.000000196 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 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 0.000000230 RMS 0.000000062 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= 1.50D-11 DEPred=-7.51D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.19854994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55635 0.44365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65492 0.00000 -0.00000 0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 -0.00000 2.64306 R34 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A27 1.94605 0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 -0.00000 0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 0.00000 2.07795 A54 2.09047 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 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.026178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973893 7.928263 6.666798 2 9 0 -2.010746 10.807671 2.820754 3 9 0 2.349027 9.406369 -0.071943 4 8 0 1.087316 8.425780 4.448302 5 7 0 1.127519 11.186785 5.096722 6 7 0 2.119149 10.907695 5.972509 7 7 0 2.735318 12.582013 4.589410 8 7 0 -0.487344 7.382547 6.488938 9 7 0 3.761460 4.252699 11.999752 10 6 0 3.055864 11.767527 5.628265 11 6 0 1.517465 12.184101 4.282641 12 6 0 -0.104811 10.428553 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346829 8.332250 4.367483 15 6 0 -1.354409 7.107835 3.441628 16 6 0 -1.471168 7.876922 5.798360 17 6 0 -2.190558 7.235647 8.031529 18 6 0 -0.870976 7.018648 7.765211 19 6 0 2.981966 4.723779 11.286246 20 6 0 0.123615 6.437369 8.684354 21 6 0 -0.112458 6.380373 10.061758 22 6 0 0.818401 5.817842 10.916929 23 6 0 2.013410 5.306401 10.402798 24 6 0 2.264294 5.366640 9.029853 25 6 0 1.324661 5.928349 8.182145 26 6 0 0.058724 9.653789 2.719805 27 6 0 1.168865 9.310355 1.952778 28 6 0 1.266866 9.753462 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817125 10.888801 0.804692 31 6 0 -0.912046 10.444205 2.109788 32 1 0 4.002382 11.814583 6.147880 33 1 0 0.888620 12.583477 3.500059 34 1 0 0.945323 8.005936 5.317359 35 1 0 -2.208100 8.961254 4.132519 36 1 0 -2.740500 7.011554 8.932610 37 1 0 -1.024817 6.794663 10.475519 38 1 0 0.629648 5.779490 11.983397 39 1 0 3.192139 4.971362 8.633048 40 1 0 1.514394 5.970763 7.116909 41 1 0 1.950862 8.701025 2.384544 42 1 0 0.412448 10.864230 -0.975667 43 1 0 -1.611963 11.500794 0.395480 44 1 0 -0.927149 11.085598 4.823353 45 1 0 -0.254344 10.104960 6.136240 46 1 0 -0.464695 6.500672 3.615419 47 1 0 -2.238531 6.494269 3.627264 48 1 0 -1.365800 7.414819 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900071 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468518 3.895186 5.601524 2.836408 0.000000 6 N 5.941223 5.196114 6.232354 3.089949 1.352118 7 N 7.652975 5.366709 5.653508 4.473264 2.188389 8 N 2.551934 5.244788 7.428730 2.780663 4.360995 9 N 9.344257 12.670438 13.201557 9.032721 10.132670 10 C 7.223328 5.871455 6.210239 4.053981 2.082861 11 C 6.630887 4.059551 5.231606 3.786482 1.345149 12 C 4.113017 3.000330 5.821064 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701021 3.808549 5.598560 2.951676 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266224 17 C 1.719250 6.320115 9.538664 5.000039 5.935841 18 C 2.540900 6.332726 8.802875 4.100831 5.337432 19 C 8.190255 11.558783 12.301858 8.003248 9.138906 20 C 3.985957 7.618191 9.510003 4.777722 6.036213 21 C 4.702077 8.696930 10.858520 6.093770 7.020734 22 C 6.074454 9.922223 11.660860 6.979742 7.924387 23 C 6.760551 10.195352 11.253559 6.785588 7.969828 24 C 6.291625 9.296972 9.958378 5.633313 7.115887 25 C 4.977298 7.979802 9.015317 4.498342 6.099987 26 C 5.268108 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648917 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678481 29 C 7.827864 3.614576 2.348014 4.942614 5.155189 30 C 6.912360 2.344316 3.604249 4.792626 4.721436 31 C 5.598886 1.358205 4.058528 3.679693 3.692294 32 H 8.002573 6.945599 6.871629 4.782275 3.124723 33 H 6.827757 3.467170 4.998600 4.269085 2.134750 34 H 4.145754 4.777143 5.742488 0.975546 3.193693 35 H 2.841845 2.273528 6.216352 3.353538 4.124201 36 H 2.455348 7.231724 10.616986 6.063104 6.863538 37 H 4.426094 8.698949 11.377733 6.591585 7.270127 38 H 6.772663 10.779996 12.705973 7.999373 8.770006 39 H 7.115431 9.742447 9.805968 5.820256 7.443100 40 H 4.917227 7.367444 8.011217 3.651159 5.606934 41 H 6.571763 4.508056 2.586576 2.254012 3.769987 42 H 8.859712 4.504208 2.586969 5.985059 6.122849 43 H 7.344880 2.553704 4.504946 5.759096 5.450234 44 H 4.190014 2.293868 6.125117 3.357583 2.075243 45 H 3.523557 3.817224 6.768095 2.732916 2.039727 46 H 4.200596 4.644567 5.473276 2.609306 5.166145 47 H 3.440328 4.394062 6.573443 3.932697 5.958969 48 H 4.593703 3.479812 4.883601 3.355283 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414428 6.405327 0.000000 9 N 9.127640 11.195695 7.630030 0.000000 10 C 1.317289 1.358439 5.702905 9.877567 0.000000 11 C 2.201565 1.317425 5.651719 11.291432 2.085883 12 C 2.434165 3.601575 3.366749 10.030107 3.471991 13 C 3.305460 4.411155 2.973661 10.014694 4.294756 14 C 4.606738 5.896920 2.478149 10.049322 5.724893 15 C 5.736715 6.928917 3.180152 10.371374 6.778245 16 C 4.701733 6.426039 1.299698 8.886656 5.971579 17 C 6.024705 8.043386 2.302629 7.750567 7.337475 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198845 10.327646 6.489940 1.156987 9.035075 20 C 5.596433 7.832382 2.467080 5.385032 6.807961 21 C 6.496050 8.747385 3.729602 4.825977 7.662607 22 C 7.214280 9.458651 4.874462 3.504821 8.268915 23 C 7.142348 9.340833 5.087481 2.591568 8.101174 24 C 6.330222 8.485340 4.253427 3.507516 7.291689 25 C 5.505233 7.692135 2.874892 4.829069 6.604193 26 C 4.049410 4.385667 4.434309 11.357792 4.680799 27 C 4.428631 4.484345 5.199636 11.543098 4.807043 28 C 5.516959 5.070734 6.545650 12.860906 5.664451 29 C 6.207328 5.543462 7.212755 13.939284 6.343551 30 C 5.943769 5.459937 6.686795 13.796037 6.248124 31 C 4.931895 4.901227 5.360138 12.569320 5.465819 32 H 2.097562 2.150169 6.317983 9.564755 1.080791 33 H 3.230396 2.144058 6.154377 12.243360 3.145152 34 H 3.198014 4.967341 1.952882 8.165280 4.324420 35 H 5.089134 6.144593 3.317533 10.940726 6.149938 36 H 6.896252 8.937448 3.344529 7.700267 8.193644 37 H 6.861388 9.070740 4.065380 5.629681 8.054638 38 H 8.040390 10.265438 5.831513 3.484193 9.062605 39 H 6.593165 8.630278 4.893835 3.489312 7.432035 40 H 5.103790 7.182446 2.528722 5.642978 6.180183 41 H 4.215591 4.531983 4.952705 10.747934 4.598498 42 H 7.154850 6.270294 8.285655 14.942882 7.170461 43 H 6.736188 6.136526 7.440091 14.699241 7.017250 44 H 3.260696 3.963288 4.084139 10.962311 4.120352 45 H 2.510908 4.179301 2.755035 9.206324 3.738936 46 H 5.626187 6.940566 3.005882 9.654574 6.647228 47 H 6.630828 7.919945 3.470572 10.541493 7.735753 48 H 6.094850 6.952460 4.187737 11.337929 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527141 1.506716 2.481796 17 C 7.231237 4.806190 4.827126 3.916586 4.667191 18 C 6.671945 4.391128 4.280200 3.673764 4.351440 19 C 10.336907 8.958745 8.936021 8.923497 9.275014 20 C 7.371758 5.364807 5.292376 4.938436 5.488192 21 C 8.350934 6.398450 6.529370 6.144775 6.774789 22 C 9.221265 7.474587 7.595033 7.342051 7.890837 23 C 9.219818 7.666270 7.631697 7.541353 7.940105 24 C 8.340956 6.828364 6.606677 6.600965 6.881499 25 C 7.374127 5.635019 5.354000 5.240920 5.571454 26 C 3.312531 2.514833 1.525451 2.537102 2.999975 27 C 3.715939 3.580502 2.535355 3.621630 3.665334 28 C 4.381826 4.716009 3.805715 4.764998 4.657183 29 C 4.702321 5.073127 4.347236 5.118541 5.097989 30 C 4.384546 4.384826 3.844026 4.417015 4.640884 31 C 3.694734 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626501 7.627088 33 H 1.080455 2.865656 3.583171 4.880839 5.917537 34 H 4.342240 2.648815 1.931197 2.502540 3.100599 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155227 5.767160 5.886472 4.952468 5.664045 37 H 8.594241 6.547940 6.815884 6.306820 7.048570 38 H 10.055293 8.333177 8.554523 8.271952 8.869206 39 H 8.588025 7.285998 6.949564 7.077630 7.224019 40 H 6.829250 5.151170 4.640661 4.617635 4.799026 41 H 3.990291 3.823664 2.730554 3.865592 3.818441 42 H 5.532895 6.119875 5.430001 6.168893 6.061748 43 H 5.036890 5.061328 4.689296 5.087905 5.351956 44 H 2.734084 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732129 4.177779 46 H 6.056031 4.216842 2.778461 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767532 10.307000 6.776829 27 C 4.879857 7.248540 6.572461 10.556402 7.393287 28 C 6.129544 8.535115 7.920947 11.893993 8.770884 29 C 6.575779 8.987954 8.559431 12.933108 9.559751 30 C 5.868211 8.213344 7.964283 12.739841 9.098862 31 C 4.528700 6.855395 6.612105 11.493215 7.768670 32 H 6.751821 7.928889 7.026120 8.816096 7.098800 33 H 5.744776 7.656033 7.228764 11.259736 8.076929 34 H 2.467273 4.218271 3.204007 7.109717 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703165 36 H 3.490500 1.079167 2.204085 6.596978 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.673000 3.401125 40 H 3.779628 4.020339 2.684836 4.592614 2.146828 41 H 4.903424 7.154518 6.304342 9.804180 6.939061 42 H 7.639337 10.053449 9.635280 13.952135 10.629982 43 H 6.507179 8.765585 8.657461 13.625010 9.866911 44 H 3.397381 5.168241 5.019738 9.875368 6.133307 45 H 2.561050 3.946390 3.543882 8.121168 4.481847 46 H 2.769888 4.798001 4.201682 8.595254 5.103353 47 H 2.685932 4.466485 4.389508 9.436536 5.581857 48 H 3.436698 5.699860 5.407987 10.257090 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040449 9.082095 9.041514 7.941089 6.731914 27 C 8.716773 9.626862 9.388703 8.175441 7.089940 28 C 10.096941 11.008847 10.748985 9.515160 8.452070 29 C 10.847950 11.858885 11.725692 10.547467 9.403870 30 C 10.320646 11.430088 11.458567 10.375099 9.144405 31 C 8.965930 10.097694 10.184761 9.151945 7.891093 32 H 7.860088 8.297136 8.026006 7.273423 6.779099 33 H 9.084963 10.039358 10.093008 9.195316 8.148791 34 H 5.125493 6.013240 5.855766 4.742170 3.559111 35 H 6.797686 8.066534 8.396160 7.543702 6.170769 36 H 2.929158 4.245968 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281444 9.077269 8.707456 7.441538 6.456937 42 H 11.924984 12.925350 12.764091 11.565607 10.443208 43 H 11.041021 12.202603 12.315042 11.278546 10.015391 44 H 7.088282 8.241837 8.554310 7.783728 6.553575 45 H 5.413166 6.510388 6.809728 6.096573 4.911524 46 H 6.457075 7.444773 7.323647 6.168428 4.938050 47 H 6.777600 7.933575 8.086897 7.122847 5.810640 48 H 7.837587 8.941636 8.944122 7.835848 6.553243 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481408 7.248883 7.254955 33 H 3.143341 3.631245 4.037472 4.053781 3.611993 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089582 36 H 7.308625 8.323801 9.604948 10.027236 9.208445 37 H 8.336652 9.153036 10.518447 11.155133 10.503809 38 H 10.057350 10.647586 12.031163 12.851050 12.375850 39 H 8.167610 8.218668 9.506725 10.632007 10.600634 40 H 5.917616 6.159586 7.500041 8.501808 8.334696 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319373 3.650645 4.732865 5.439520 5.223033 47 H 4.010415 4.727007 5.639301 5.963911 5.412876 48 H 2.673589 3.195732 3.931865 4.243828 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122777 4.159046 0.000000 34 H 4.436608 4.953904 4.925411 0.000000 35 H 2.823179 7.125535 4.807305 3.501507 0.000000 36 H 7.853486 8.734430 8.586586 5.257768 5.208230 37 H 9.127833 8.318701 9.264376 5.652898 6.806463 38 H 11.028352 9.047151 10.877883 7.035111 8.933797 39 H 9.452475 7.325451 9.465626 5.024999 8.083105 40 H 7.139367 6.424899 7.563146 2.775635 5.630859 41 H 3.363095 5.297704 4.176860 3.177367 4.518860 42 H 3.383894 8.033413 4.818161 6.932242 6.048318 43 H 2.131928 8.044218 4.130803 6.555809 4.557423 44 H 2.788377 5.156168 2.700327 3.637927 2.575058 45 H 4.093895 4.587228 3.794584 2.552581 3.023264 46 H 4.244821 7.389573 6.232599 2.674055 3.059627 47 H 4.434444 8.579524 6.846438 3.908770 2.518377 48 H 3.076383 7.890700 5.746277 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829086 10.120225 7.382070 5.480886 42 H 11.088650 12.237516 13.922612 11.609478 9.521034 43 H 9.711306 11.140000 13.116325 11.557267 9.248403 44 H 6.063998 7.097087 9.046803 8.298566 6.114169 45 H 4.854876 5.511900 7.326690 6.668292 4.602361 46 H 5.806273 6.889205 8.469991 6.394359 4.056849 47 H 5.354087 6.961461 8.863539 7.541173 5.151322 48 H 6.693227 8.111949 9.929907 8.103380 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955851 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491636 6.394380 6.056852 4.763876 4.403371 47 H 4.895421 6.878316 5.991853 4.922464 4.823800 48 H 3.557340 5.139907 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936800250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1504. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000455 -0.000000512 2 9 0.000000109 0.000000099 -0.000000045 3 9 0.000000619 0.000000832 0.000000332 4 8 0.000000190 0.000000148 0.000000079 5 7 -0.000000324 0.000000097 0.000000560 6 7 -0.000000199 0.000000119 0.000000444 7 7 -0.000000182 0.000000342 0.000000843 8 7 -0.000000019 -0.000000216 -0.000000171 9 7 -0.000000340 -0.000000501 -0.000000023 10 6 -0.000000353 0.000000265 0.000000714 11 6 -0.000000195 0.000000148 0.000000515 12 6 -0.000000113 0.000000018 0.000000153 13 6 0.000000029 0.000000145 0.000000044 14 6 0.000000178 0.000000037 -0.000000235 15 6 0.000000315 0.000000053 -0.000000386 16 6 -0.000000092 -0.000000166 -0.000000420 17 6 -0.000000066 -0.000000556 -0.000000543 18 6 -0.000000171 -0.000000451 -0.000000072 19 6 -0.000000528 -0.000000337 -0.000000261 20 6 -0.000000202 -0.000000370 -0.000000415 21 6 -0.000000376 -0.000000629 -0.000000326 22 6 -0.000000400 -0.000000638 -0.000000258 23 6 -0.000000233 -0.000000472 -0.000000196 24 6 -0.000000192 -0.000000204 -0.000000104 25 6 -0.000000058 -0.000000209 -0.000000098 26 6 0.000000299 0.000000285 0.000000066 27 6 0.000000329 0.000000485 0.000000264 28 6 0.000000503 0.000000644 0.000000303 29 6 0.000000493 0.000000637 0.000000174 30 6 0.000000307 0.000000464 0.000000164 31 6 0.000000240 0.000000281 0.000000115 32 1 -0.000000399 0.000000262 0.000000844 33 1 -0.000000153 0.000000319 0.000000509 34 1 0.000000095 0.000000104 0.000000003 35 1 0.000000127 -0.000000080 -0.000000236 36 1 -0.000000287 -0.000000699 -0.000000582 37 1 -0.000000476 -0.000000741 -0.000000347 38 1 -0.000000571 -0.000000756 -0.000000290 39 1 -0.000000071 -0.000000083 -0.000000065 40 1 0.000000056 -0.000000087 -0.000000141 41 1 0.000000353 0.000000531 0.000000220 42 1 0.000000580 0.000000777 0.000000271 43 1 0.000000332 0.000000430 0.000000108 44 1 -0.000000158 -0.000000051 0.000000133 45 1 -0.000000253 -0.000000138 0.000000099 46 1 0.000000437 0.000000144 -0.000000337 47 1 0.000000435 -0.000000018 -0.000000561 48 1 0.000000484 0.000000189 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000844 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 0.000000159 RMS 0.000000043 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.41D-11 DEPred=-6.03D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.03565085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52439 0.47561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.269124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928259 6.666797 2 9 0 -2.010746 10.807672 2.820754 3 9 0 2.349025 9.406368 -0.071944 4 8 0 1.087315 8.425780 4.448302 5 7 0 1.127521 11.186783 5.096724 6 7 0 2.119149 10.907691 5.972512 7 7 0 2.735323 12.582008 4.589413 8 7 0 -0.487345 7.382547 6.488938 9 7 0 3.761462 4.252706 11.999752 10 6 0 3.055865 11.767522 5.628269 11 6 0 1.517469 12.184098 4.282643 12 6 0 -0.104811 10.428552 5.106724 13 6 0 -0.056364 9.192572 4.169299 14 6 0 -1.346830 8.332250 4.367482 15 6 0 -1.354411 7.107836 3.441627 16 6 0 -1.471169 7.876921 5.798359 17 6 0 -2.190559 7.235644 8.031527 18 6 0 -0.870976 7.018647 7.765210 19 6 0 2.981968 4.723784 11.286246 20 6 0 0.123615 6.437370 8.684353 21 6 0 -0.112459 6.380372 10.061757 22 6 0 0.818401 5.817842 10.916929 23 6 0 2.013412 5.306405 10.402798 24 6 0 2.264296 5.366646 9.029853 25 6 0 1.324662 5.928353 8.182145 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168864 9.310354 1.952778 28 6 0 1.266865 9.753462 0.645391 29 6 0 0.295530 10.538316 0.050610 30 6 0 -0.817125 10.888802 0.804692 31 6 0 -0.912047 10.444206 2.109788 32 1 0 4.002383 11.814576 6.147885 33 1 0 0.888626 12.583475 3.500059 34 1 0 0.945323 8.005936 5.317358 35 1 0 -2.208101 8.961255 4.132519 36 1 0 -2.740501 7.011549 8.932608 37 1 0 -1.024819 6.794659 10.475519 38 1 0 0.629647 5.779489 11.983397 39 1 0 3.192142 4.971370 8.633049 40 1 0 1.514396 5.970769 7.116909 41 1 0 1.950861 8.701024 2.384543 42 1 0 0.412448 10.864231 -0.975667 43 1 0 -1.611963 11.500795 0.395480 44 1 0 -0.927148 11.085599 4.823352 45 1 0 -0.254346 10.104960 6.136240 46 1 0 -0.464697 6.500673 3.615417 47 1 0 -2.238534 6.494270 3.627264 48 1 0 -1.365803 7.414820 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900073 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468520 3.895187 5.601525 2.836407 0.000000 6 N 5.941224 5.196115 6.232356 3.089949 1.352118 7 N 7.652977 5.366712 5.653509 4.473262 2.188389 8 N 2.551934 5.244788 7.428729 2.780663 4.360993 9 N 9.344257 12.670437 13.201556 9.032719 10.132664 10 C 7.223329 5.871457 6.210241 4.053979 2.082861 11 C 6.630890 4.059553 5.231606 3.786480 1.345149 12 C 4.113020 3.000330 5.821064 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701019 3.808549 5.598560 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266223 17 C 1.719250 6.320116 9.538664 5.000039 5.935842 18 C 2.540900 6.332727 8.802875 4.100831 5.337430 19 C 8.190255 11.558781 12.301857 8.003247 9.138901 20 C 3.985957 7.618190 9.510002 4.777722 6.036210 21 C 4.702077 8.696931 10.858520 6.093770 7.020733 22 C 6.074454 9.922223 11.660860 6.979741 7.924384 23 C 6.760552 10.195351 11.253558 6.785587 7.969823 24 C 6.291625 9.296970 9.958376 5.633311 7.115881 25 C 4.977299 7.979801 9.015315 4.498340 6.099981 26 C 5.268109 2.371569 3.619470 2.356631 3.023597 27 C 6.426088 3.620120 2.345527 2.648917 3.661569 28 C 7.587670 4.072628 1.343918 4.032010 4.678482 29 C 7.827864 3.614576 2.348014 4.942614 5.155190 30 C 6.912361 2.344316 3.604249 4.792626 4.721438 31 C 5.598887 1.358205 4.058528 3.679693 3.692295 32 H 8.002573 6.945601 6.871632 4.782274 3.124723 33 H 6.827761 3.467173 4.998598 4.269083 2.134750 34 H 4.145755 4.777143 5.742489 0.975546 3.193691 35 H 2.841845 2.273528 6.216352 3.353538 4.124201 36 H 2.455348 7.231725 10.616986 6.063104 6.863539 37 H 4.426094 8.698951 11.377734 6.591586 7.270127 38 H 6.772663 10.779996 12.705974 7.999374 8.770004 39 H 7.115431 9.742445 9.805965 5.820253 7.443091 40 H 4.917228 7.367442 8.011215 3.651156 5.606926 41 H 6.571763 4.508056 2.586576 2.254011 3.769988 42 H 8.859712 4.504208 2.586969 5.985059 6.122851 43 H 7.344881 2.553704 4.504946 5.759096 5.450236 44 H 4.190019 2.293867 6.125116 3.357583 2.075243 45 H 3.523559 3.817223 6.768096 2.732917 2.039727 46 H 4.200594 4.644567 5.473275 2.609306 5.166145 47 H 3.440325 4.394062 6.573443 3.932697 5.958969 48 H 4.593702 3.479811 4.883601 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405324 0.000000 9 N 9.127631 11.195685 7.630029 0.000000 10 C 1.317289 1.358439 5.702902 9.877557 0.000000 11 C 2.201565 1.317425 5.651717 11.291424 2.085883 12 C 2.434165 3.601575 3.366748 10.030104 3.471991 13 C 3.305460 4.411155 2.973660 10.014693 4.294756 14 C 4.606737 5.896920 2.478149 10.049322 5.724893 15 C 5.736715 6.928917 3.180153 10.371376 6.778245 16 C 4.701731 6.426038 1.299698 8.886656 5.971578 17 C 6.024704 8.043386 2.302629 7.750567 7.337474 18 C 5.222957 7.351331 1.381473 6.858664 6.522148 19 C 8.198837 10.327637 6.489940 1.156987 9.035065 20 C 5.596428 7.832377 2.467079 5.385031 6.807956 21 C 6.496047 8.747382 3.729602 4.825977 7.662603 22 C 7.214275 9.458646 4.874462 3.504821 8.268909 23 C 7.142341 9.340825 5.087481 2.591568 8.101165 24 C 6.330212 8.485330 4.253427 3.507516 7.291678 25 C 5.505225 7.692127 2.874892 4.829069 6.604183 26 C 4.049411 4.385668 4.434309 11.357790 4.680800 27 C 4.428633 4.484346 5.199636 11.543096 4.807045 28 C 5.516961 5.070736 6.545650 12.860904 5.664454 29 C 6.207330 5.543465 7.212755 13.939282 6.343554 30 C 5.943772 5.459940 6.686795 13.796036 6.248127 31 C 4.931897 4.901229 5.360138 12.569318 5.465821 32 H 2.097562 2.150169 6.317979 9.564742 1.080791 33 H 3.230396 2.144058 6.154375 12.243353 3.145152 34 H 3.198011 4.967337 1.952882 8.165278 4.324417 35 H 5.089133 6.144594 3.317533 10.940726 6.149938 36 H 6.896252 8.937449 3.344529 7.700267 8.193643 37 H 6.861388 9.070739 4.065380 5.629681 8.054637 38 H 8.040387 10.265434 5.831513 3.484193 9.062600 39 H 6.593154 8.630265 4.893834 3.489312 7.432022 40 H 5.103780 7.182436 2.528722 5.642978 6.180171 41 H 4.215592 4.531983 4.952704 10.747933 4.598499 42 H 7.154852 6.270297 8.285655 14.942880 7.170465 43 H 6.736190 6.136529 7.440091 14.699239 7.017254 44 H 3.260697 3.963289 4.084139 10.962309 4.120352 45 H 2.510908 4.179301 2.755034 9.206322 3.738936 46 H 5.626186 6.940564 3.005884 9.654577 6.647227 47 H 6.630827 7.919945 3.470573 10.541495 7.735752 48 H 6.094851 6.952460 4.187738 11.337931 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975922 2.527141 1.506716 2.481796 17 C 7.231238 4.806191 4.827127 3.916586 4.667190 18 C 6.671943 4.391128 4.280200 3.673764 4.351441 19 C 10.336900 8.958742 8.936020 8.923497 9.275016 20 C 7.371755 5.364806 5.292376 4.938436 5.488193 21 C 8.350932 6.398451 6.529370 6.144775 6.774789 22 C 9.221261 7.474586 7.595032 7.342051 7.890839 23 C 9.219812 7.666268 7.631696 7.541353 7.940107 24 C 8.340948 6.828360 6.606675 6.600965 6.881501 25 C 7.374120 5.635016 5.353998 5.240920 5.571457 26 C 3.312532 2.514833 1.525451 2.537102 2.999975 27 C 3.715939 3.580502 2.535355 3.621630 3.665334 28 C 4.381826 4.716009 3.805715 4.764998 4.657183 29 C 4.702323 5.073127 4.347236 5.118541 5.097989 30 C 4.384548 4.384826 3.844026 4.417015 4.640884 31 C 3.694736 3.103789 2.557414 3.121951 3.619509 32 H 3.128973 4.458040 5.221411 6.626500 7.627088 33 H 1.080455 2.865656 3.583170 4.880840 5.917537 34 H 4.342237 2.648814 1.931197 2.502540 3.100601 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155228 5.767162 5.886473 4.952468 5.664044 37 H 8.594242 6.547942 6.815885 6.306820 7.048570 38 H 10.055290 8.333177 8.554523 8.271953 8.869206 39 H 8.588015 7.285994 6.949561 7.077629 7.224022 40 H 6.829241 5.151166 4.640658 4.617635 4.799028 41 H 3.990290 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119875 5.430001 6.168893 6.061747 43 H 5.036892 5.061328 4.689296 5.087905 5.351956 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177778 46 H 6.056030 4.216842 2.778461 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028502 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434583 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158849 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767532 10.306999 6.776828 27 C 4.879857 7.248540 6.572461 10.556401 7.393287 28 C 6.129544 8.535115 7.920947 11.893991 8.770884 29 C 6.575779 8.987954 8.559431 12.933107 9.559751 30 C 5.868211 8.213344 7.964283 12.739840 9.098862 31 C 4.528700 6.855396 6.612106 11.493213 7.768670 32 H 6.751819 7.928887 7.026116 8.816084 7.098793 33 H 5.744777 7.656035 7.228763 11.259730 8.076927 34 H 2.467273 4.218271 3.204007 7.109716 3.804242 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821446 2.743449 2.723896 4.582591 2.157505 38 H 6.860564 5.068651 4.645480 2.670945 3.401847 39 H 6.182570 5.870455 4.631784 2.672999 3.401125 40 H 3.779628 4.020339 2.684836 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804179 6.939060 42 H 7.639337 10.053449 9.635281 13.952134 10.629982 43 H 6.507180 8.765586 8.657461 13.625009 9.866911 44 H 3.397383 5.168244 5.019739 9.875367 6.133308 45 H 2.561050 3.946392 3.543882 8.121166 4.481847 46 H 2.769888 4.798001 4.201683 8.595257 5.103355 47 H 2.685931 4.466483 4.389508 9.436538 5.581858 48 H 3.436698 5.699860 5.407988 10.257092 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040449 9.082095 9.041513 7.941087 6.731912 27 C 8.716773 9.626862 9.388702 8.175439 7.089938 28 C 10.096941 11.008847 10.748984 9.515158 8.452069 29 C 10.847950 11.858885 11.725691 10.547465 9.403869 30 C 10.320647 11.430088 11.458566 10.375097 9.144404 31 C 8.965930 10.097694 10.184760 9.151944 7.891091 32 H 7.860083 8.297128 8.025995 7.273410 6.779088 33 H 9.084962 10.039356 10.093003 9.195309 8.148786 34 H 5.125493 6.013240 5.855765 4.742168 3.559109 35 H 6.797686 8.066534 8.396160 7.543701 6.170768 36 H 2.929158 4.245969 5.260101 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281445 9.077269 8.707455 7.441536 6.456936 42 H 11.924985 12.925350 12.764090 11.565605 10.443206 43 H 11.041022 12.202603 12.315041 11.278545 10.015390 44 H 7.088284 8.241837 8.554309 7.783726 6.553574 45 H 5.413167 6.510388 6.809727 6.096571 4.911521 46 H 6.457077 7.444775 7.323650 6.168431 4.938053 47 H 6.777600 7.933575 8.086899 7.122849 5.810643 48 H 7.837588 8.941637 8.944124 7.835850 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647909 6.481411 7.248887 7.254958 33 H 3.143341 3.631244 4.037471 4.053781 3.611994 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308626 8.323802 9.604949 10.027236 9.208446 37 H 8.336653 9.153037 10.518448 11.155134 10.503810 38 H 10.057350 10.647586 12.031163 12.851050 12.375850 39 H 8.167608 8.218665 9.506722 10.632004 10.600632 40 H 5.917613 6.159584 7.500039 8.501806 8.334694 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418166 46 H 3.319373 3.650644 4.732864 5.439518 5.223032 47 H 4.010415 4.727007 5.639301 5.963911 5.412876 48 H 2.673589 3.195732 3.931865 4.243828 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122779 4.159047 0.000000 34 H 4.436608 4.953901 4.925409 0.000000 35 H 2.823179 7.125535 4.807306 3.501508 0.000000 36 H 7.853487 8.734428 8.586589 5.257769 5.208230 37 H 9.127834 8.318698 9.264378 5.652899 6.806463 38 H 11.028353 9.047145 10.877882 7.035111 8.933797 39 H 9.452472 7.325435 9.465617 5.024997 8.083104 40 H 7.139365 6.424887 7.563139 2.775632 5.630859 41 H 3.363095 5.297706 4.176858 3.177367 4.518860 42 H 3.383894 8.033417 4.818161 6.932242 6.048319 43 H 2.131928 8.044222 4.130805 6.555810 4.557423 44 H 2.788376 5.156168 2.700328 3.637927 2.575058 45 H 4.093895 4.587228 3.794584 2.552581 3.023262 46 H 4.244820 7.389572 6.232598 2.674056 3.059627 47 H 4.434444 8.579524 6.846438 3.908771 2.518377 48 H 3.076383 7.890701 5.746277 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709902 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741744 4.290299 4.949957 2.472309 0.000000 41 H 8.230453 8.829087 10.120225 7.382067 5.480883 42 H 11.088650 12.237517 13.922612 11.609476 9.521032 43 H 9.711307 11.140002 13.116325 11.557264 9.248401 44 H 6.064002 7.097091 9.046804 8.298562 6.114166 45 H 4.854877 5.511902 7.326690 6.668289 4.602358 46 H 5.806272 6.889206 8.469993 6.394362 4.056853 47 H 5.354085 6.961460 8.863539 7.541177 5.151326 48 H 6.693226 8.111950 9.929908 8.103382 5.716815 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394379 6.056851 4.763876 4.403371 47 H 4.895421 6.878316 5.991854 4.922465 4.823799 48 H 3.557341 5.139906 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937555038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3517 3340. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000000342 -0.000000453 2 9 0.000000089 0.000000078 -0.000000042 3 9 0.000000630 0.000000872 0.000000363 4 8 0.000000179 0.000000205 0.000000072 5 7 -0.000000209 0.000000080 0.000000361 6 7 -0.000000088 0.000000063 0.000000519 7 7 -0.000000426 0.000000396 0.000000751 8 7 -0.000000062 -0.000000326 -0.000000292 9 7 -0.000000428 -0.000000597 -0.000000059 10 6 -0.000000330 0.000000277 0.000000683 11 6 -0.000000236 0.000000279 0.000000640 12 6 -0.000000127 -0.000000051 0.000000185 13 6 0.000000053 0.000000115 0.000000067 14 6 0.000000150 -0.000000045 -0.000000245 15 6 0.000000373 0.000000067 -0.000000374 16 6 0.000000013 -0.000000214 -0.000000305 17 6 -0.000000156 -0.000000422 -0.000000452 18 6 -0.000000161 -0.000000426 -0.000000298 19 6 -0.000000484 -0.000000287 -0.000000249 20 6 -0.000000190 -0.000000367 -0.000000317 21 6 -0.000000304 -0.000000503 -0.000000248 22 6 -0.000000333 -0.000000574 -0.000000280 23 6 -0.000000271 -0.000000476 -0.000000151 24 6 -0.000000221 -0.000000345 -0.000000069 25 6 -0.000000060 -0.000000304 -0.000000176 26 6 0.000000260 0.000000296 0.000000104 27 6 0.000000388 0.000000516 0.000000220 28 6 0.000000467 0.000000662 0.000000267 29 6 0.000000477 0.000000625 0.000000221 30 6 0.000000334 0.000000411 0.000000137 31 6 0.000000232 0.000000293 0.000000054 32 1 -0.000000387 0.000000276 0.000000839 33 1 -0.000000148 0.000000282 0.000000578 34 1 0.000000068 0.000000073 0.000000004 35 1 0.000000117 -0.000000085 -0.000000258 36 1 -0.000000290 -0.000000672 -0.000000552 37 1 -0.000000441 -0.000000671 -0.000000359 38 1 -0.000000549 -0.000000711 -0.000000304 39 1 -0.000000105 -0.000000154 -0.000000081 40 1 0.000000022 -0.000000122 -0.000000160 41 1 0.000000375 0.000000534 0.000000235 42 1 0.000000577 0.000000768 0.000000289 43 1 0.000000338 0.000000404 0.000000109 44 1 -0.000000169 -0.000000062 0.000000153 45 1 -0.000000226 -0.000000129 0.000000115 46 1 0.000000423 0.000000152 -0.000000323 47 1 0.000000425 -0.000000024 -0.000000567 48 1 0.000000495 0.000000188 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000778 RMS 0.000000159 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.36D-12 DEPred=-2.27D-12 R=-6.01D-01 Trust test=-6.01D-01 RLast= 8.88D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.26913619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26008 0.73992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 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D98 -3.13521 0.00000 -0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 0.00000 0.00370 D101 -3.12506 0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 0.00000 0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.973680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973885 7.928286 6.666809 2 9 0 -2.010746 10.807663 2.820748 3 9 0 2.349035 9.406364 -0.071938 4 8 0 1.087322 8.425788 4.448309 5 7 0 1.127515 11.186801 5.096711 6 7 0 2.119154 10.907721 5.972490 7 7 0 2.735298 12.582043 4.589385 8 7 0 -0.487342 7.382550 6.488944 9 7 0 3.761443 4.252650 11.999744 10 6 0 3.055859 11.767560 5.628238 11 6 0 1.517445 12.184122 4.282627 12 6 0 -0.104810 10.428560 5.106724 13 6 0 -0.056359 9.192577 4.169303 14 6 0 -1.346823 8.332252 4.367489 15 6 0 -1.354399 7.107833 3.441640 16 6 0 -1.471163 7.876931 5.798367 17 6 0 -2.190552 7.235668 8.031539 18 6 0 -0.870973 7.018656 7.765219 19 6 0 2.981953 4.723741 11.286241 20 6 0 0.123615 6.437368 8.684359 21 6 0 -0.112461 6.380359 10.061762 22 6 0 0.818394 5.817817 10.916930 23 6 0 2.013402 5.306377 10.402797 24 6 0 2.264290 5.366628 9.029853 25 6 0 1.324660 5.928348 8.182149 26 6 0 0.058728 9.653788 2.719807 27 6 0 1.168872 9.310354 1.952783 28 6 0 1.266872 9.753456 0.645394 29 6 0 0.295534 10.538304 0.050608 30 6 0 -0.817123 10.888789 0.804688 31 6 0 -0.912044 10.444198 2.109785 32 1 0 4.002381 11.814625 6.147844 33 1 0 0.888590 12.583492 3.500050 34 1 0 0.945328 8.005943 5.317365 35 1 0 -2.208095 8.961254 4.132521 36 1 0 -2.740494 7.011580 8.932622 37 1 0 -1.024820 6.794647 10.475526 38 1 0 0.629637 5.779454 11.983397 39 1 0 3.192134 4.971350 8.633047 40 1 0 1.514396 5.970771 7.116913 41 1 0 1.950870 8.701030 2.384552 42 1 0 0.412452 10.864214 -0.975671 43 1 0 -1.611963 11.500776 0.395471 44 1 0 -0.927154 11.085598 4.823353 45 1 0 -0.254336 10.104971 6.136241 46 1 0 -0.464684 6.500673 3.615435 47 1 0 -2.238521 6.494266 3.627279 48 1 0 -1.365790 7.414812 2.394511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900065 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654316 4.233239 4.794380 0.000000 5 N 5.468511 3.895181 5.601518 2.836413 0.000000 6 N 5.941225 5.196111 6.232338 3.089951 1.352118 7 N 7.652968 5.366697 5.653501 4.473275 2.188389 8 N 2.551934 5.244790 7.428730 2.780666 4.361010 9 N 9.344257 12.670451 13.201560 9.032728 10.132714 10 C 7.223328 5.871446 6.210221 4.053987 2.082861 11 C 6.630875 4.059539 5.231608 3.786493 1.345149 12 C 4.113007 3.000332 5.821063 2.421938 1.446947 13 C 4.043257 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875508 2.437282 3.847410 15 C 3.701026 3.808548 5.598562 2.951676 5.053429 16 C 1.736377 4.212666 7.168930 2.944443 4.266227 17 C 1.719250 6.320113 9.538664 5.000038 5.935843 18 C 2.540900 6.332728 8.802876 4.100833 5.337445 19 C 8.190255 11.558794 12.301861 8.003255 9.138948 20 C 3.985957 7.618196 9.510003 4.777726 6.036236 21 C 4.702077 8.696941 10.858524 6.093776 7.020766 22 C 6.074454 9.922236 11.660864 6.979749 7.924424 23 C 6.760552 10.195361 11.253561 6.785594 7.969865 24 C 6.291625 9.296977 9.958376 5.633317 7.115917 25 C 4.977299 7.979804 9.015314 4.498343 6.100010 26 C 5.268105 2.371569 3.619470 2.356631 3.023592 27 C 6.426087 3.620120 2.345527 2.648917 3.661564 28 C 7.587668 4.072628 1.343918 4.032010 4.678475 29 C 7.827861 3.614576 2.348014 4.942613 5.155182 30 C 6.912356 2.344316 3.604249 4.792626 4.721430 31 C 5.598881 1.358205 4.058528 3.679693 3.692288 32 H 8.002577 6.945591 6.871606 4.782280 3.124723 33 H 6.827739 3.467155 4.998613 4.269097 2.134750 34 H 4.145753 4.777144 5.742487 0.975546 3.193703 35 H 2.841844 2.273526 6.216352 3.353538 4.124199 36 H 2.455347 7.231720 10.616986 6.063103 6.863540 37 H 4.426095 8.698964 11.377739 6.591593 7.270159 38 H 6.772663 10.780011 12.705980 7.999382 8.770047 39 H 7.115431 9.742450 9.805964 5.820258 7.443128 40 H 4.917228 7.367441 8.011211 3.651157 5.606948 41 H 6.571763 4.508057 2.586576 2.254011 3.769984 42 H 8.859710 4.504208 2.586969 5.985059 6.122843 43 H 7.344875 2.553704 4.504946 5.759096 5.450228 44 H 4.189995 2.293871 6.125122 3.357583 2.075242 45 H 3.523550 3.817230 6.768093 2.732913 2.039728 46 H 4.200602 4.644567 5.473278 2.609305 5.166147 47 H 3.440337 4.394061 6.573446 3.932696 5.958969 48 H 4.593708 3.479812 4.883603 3.355282 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414451 6.405346 0.000000 9 N 9.127698 11.195767 7.630030 0.000000 10 C 1.317289 1.358439 5.702929 9.877642 0.000000 11 C 2.201565 1.317425 5.651734 11.291486 2.085883 12 C 2.434166 3.601575 3.366755 10.030130 3.471992 13 C 3.305460 4.411157 2.973664 10.014704 4.294756 14 C 4.606741 5.896921 2.478148 10.049321 5.724896 15 C 5.736717 6.928919 3.180145 10.371358 6.778248 16 C 4.701743 6.426043 1.299698 8.886656 5.971588 17 C 6.024717 8.043392 2.302629 7.750567 7.337488 18 C 5.222983 7.351352 1.381473 6.858664 6.522176 19 C 8.198901 10.327712 6.489940 1.156987 9.035145 20 C 5.596469 7.832415 2.467079 5.385031 6.808001 21 C 6.496095 8.747430 3.729604 4.825977 7.662658 22 C 7.214332 9.458705 4.874463 3.504821 8.268976 23 C 7.142399 9.340890 5.087481 2.591568 8.101236 24 C 6.330264 8.485389 4.253426 3.507516 7.291742 25 C 5.505267 7.692172 2.874890 4.829069 6.604234 26 C 4.049402 4.385662 4.434311 11.357800 4.680790 27 C 4.428619 4.484341 5.199638 11.543103 4.807031 28 C 5.516944 5.070725 6.545651 12.860911 5.664435 29 C 6.207315 5.543448 7.212756 13.939291 6.343534 30 C 5.943759 5.459921 6.686796 13.796046 6.248109 31 C 4.931887 4.901215 5.360140 12.569329 5.465807 32 H 2.097562 2.150169 6.318009 9.564844 1.080791 33 H 3.230396 2.144058 6.154387 12.243407 3.145152 34 H 3.198026 4.967357 1.952885 8.165286 4.324436 35 H 5.089136 6.144589 3.317534 10.940728 6.149937 36 H 6.896265 8.937453 3.344529 7.700267 8.193656 37 H 6.861434 9.070782 4.065384 5.629680 8.054688 38 H 8.040446 10.265498 5.831515 3.484193 9.062672 39 H 6.593204 8.630327 4.893833 3.489311 7.432087 40 H 5.103813 7.182473 2.528718 5.642978 6.180212 41 H 4.215579 4.531984 4.952706 10.747938 4.598489 42 H 7.154835 6.270279 8.285656 14.942888 7.170442 43 H 6.736178 6.136508 7.440093 14.699251 7.017235 44 H 3.260697 3.963286 4.084140 10.962331 4.120352 45 H 2.510912 4.179302 2.755044 9.206346 3.738938 46 H 5.626189 6.940571 3.005874 9.654554 6.647233 47 H 6.630832 7.919947 3.470563 10.541470 7.735756 48 H 6.094849 6.952459 4.187732 11.337914 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800847 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975920 2.527141 1.506715 2.481796 17 C 7.231236 4.806186 4.827125 3.916586 4.667191 18 C 6.671957 4.391133 4.280202 3.673764 4.351435 19 C 10.336956 8.958767 8.936030 8.923496 9.274999 20 C 7.371783 5.364817 5.292380 4.938435 5.488183 21 C 8.350967 6.398468 6.529378 6.144777 6.774780 22 C 9.221306 7.474608 7.595042 7.342053 7.890826 23 C 9.219861 7.666289 7.631704 7.541352 7.940091 24 C 8.340992 6.828377 6.606681 6.600962 6.881485 25 C 7.374153 5.635027 5.354001 5.240917 5.571443 26 C 3.312529 2.514834 1.525451 2.537102 2.999976 27 C 3.715941 3.580501 2.535355 3.621631 3.665336 28 C 4.381825 4.716009 3.805715 4.764999 4.657185 29 C 4.702316 5.073128 4.347236 5.118541 5.097990 30 C 4.384536 4.384828 3.844026 4.417014 4.640884 31 C 3.694725 3.103790 2.557414 3.121950 3.619509 32 H 3.128973 4.458040 5.221411 6.626505 7.627091 33 H 1.080455 2.865655 3.583174 4.880836 5.917538 34 H 4.342255 2.648817 1.931197 2.502539 3.100596 35 H 4.928393 2.743331 2.164447 1.092082 2.154363 36 H 8.155224 5.767155 5.886470 4.952468 5.664046 37 H 8.594274 6.547960 6.815895 6.306824 7.048564 38 H 10.055338 8.333201 8.554535 8.271955 8.869195 39 H 8.588062 7.286009 6.949566 7.077625 7.224004 40 H 6.829268 5.151172 4.640658 4.617629 4.799014 41 H 3.990297 3.823663 2.730554 3.865593 3.818444 42 H 5.532889 6.119875 5.430001 6.168892 6.061748 43 H 5.036878 5.061330 4.689296 5.087904 5.351956 44 H 2.734081 1.090068 2.183940 2.822207 4.232527 45 H 3.301206 1.089484 2.177269 2.732132 4.177780 46 H 6.056036 4.216841 2.778461 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453494 2.418334 25 C 4.158848 3.753463 2.486646 3.719286 1.397793 26 C 3.869796 6.254684 5.767534 10.307007 6.776832 27 C 4.879857 7.248540 6.572462 10.556407 7.393289 28 C 6.129545 8.535115 7.920948 11.893997 8.770886 29 C 6.575778 8.987953 8.559432 12.933114 9.559753 30 C 5.868210 8.213342 7.964284 12.739849 9.098865 31 C 4.528699 6.855394 6.612107 11.493224 7.768674 32 H 6.751833 7.928907 7.026150 8.816180 7.098846 33 H 5.744773 7.656026 7.228771 11.259779 8.076948 34 H 2.467273 4.218271 3.204009 7.109724 3.804246 35 H 2.119875 4.263836 4.331060 9.801471 5.703166 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821449 2.743447 2.723897 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779626 4.020341 2.684836 4.592614 2.146828 41 H 4.903425 7.154518 6.304344 9.804184 6.939062 42 H 7.639336 10.053448 9.635281 13.952140 10.629984 43 H 6.507178 8.765583 8.657462 13.625019 9.866914 44 H 3.397374 5.168230 5.019736 9.875387 6.133313 45 H 2.561052 3.946389 3.543888 8.121188 4.481859 46 H 2.769888 4.798001 4.201676 8.595235 5.103341 47 H 2.685931 4.466485 4.389501 9.436515 5.581844 48 H 3.436698 5.699861 5.407983 10.257075 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040457 9.082103 9.041520 7.941091 6.731914 27 C 8.716778 9.626868 9.388707 8.175441 7.089939 28 C 10.096946 11.008853 10.748988 9.515159 8.452069 29 C 10.847957 11.858893 11.725697 10.547467 9.403869 30 C 10.320654 11.430097 11.458574 10.375100 9.144405 31 C 8.965939 10.097704 10.184768 9.151948 7.891093 32 H 7.860147 8.297208 8.026080 7.273486 6.779147 33 H 9.084989 10.039393 10.093044 9.195347 8.148813 34 H 5.125499 6.013247 5.855772 4.742174 3.559112 35 H 6.797691 8.066539 8.396162 7.543701 6.170767 36 H 2.929156 4.245967 5.260101 5.269078 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281449 9.077273 8.707459 7.441538 6.456936 42 H 11.924991 12.925358 12.764096 11.565607 10.443206 43 H 11.041030 12.202613 12.315049 11.278549 10.015391 44 H 7.088295 8.241853 8.554325 7.783738 6.553580 45 H 5.413185 6.510409 6.809746 6.096585 4.911532 46 H 6.457063 7.444758 7.323630 6.168410 4.938035 47 H 6.777586 7.933557 8.086878 7.122828 5.810625 48 H 7.837580 8.941626 8.944109 7.835834 6.553232 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654472 5.647892 6.481388 7.248862 7.254937 33 H 3.143344 3.631256 4.037482 4.053783 3.611987 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759321 4.034480 4.986285 5.041553 4.089580 36 H 7.308624 8.323801 9.604948 10.027234 9.208443 37 H 8.336663 9.153044 10.518455 11.155143 10.503821 38 H 10.057361 10.647594 12.031171 12.851060 12.375862 39 H 8.167611 8.218666 9.506722 10.632004 10.600633 40 H 5.917612 6.159581 7.500036 8.501803 8.334691 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728910 3.973032 4.903437 4.957176 4.024986 45 H 3.460289 4.489795 5.708506 6.125771 5.418170 46 H 3.319374 3.650647 4.732867 5.439521 5.223033 47 H 4.010416 4.727009 5.639303 5.963912 5.412875 48 H 2.673591 3.195734 3.931867 4.243829 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506579 0.000000 33 H 3.122771 4.159046 0.000000 34 H 4.436608 4.953920 4.925425 0.000000 35 H 2.823177 7.125536 4.807295 3.501507 0.000000 36 H 7.853483 8.734448 8.586576 5.257768 5.208229 37 H 9.127845 8.318759 9.264401 5.652906 6.806470 38 H 11.028365 9.047229 10.877921 7.035119 8.933803 39 H 9.452475 7.325512 9.465658 5.025001 8.083102 40 H 7.139362 6.424934 7.563161 2.775632 5.630855 41 H 3.363095 5.297691 4.176875 3.177365 4.518860 42 H 3.383894 8.033389 4.818163 6.932241 6.048318 43 H 2.131928 8.044200 4.130792 6.555809 4.557421 44 H 2.788382 5.156168 2.700323 3.637927 2.575053 45 H 4.093898 4.587231 3.794582 2.552580 3.023269 46 H 4.244821 7.389577 6.232604 2.674050 3.059627 47 H 4.434444 8.579529 6.846436 3.908766 2.518377 48 H 3.076384 7.890699 5.746277 3.772768 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317574 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829093 10.120231 7.382068 5.480881 42 H 11.088649 12.237525 13.922622 11.609476 9.521028 43 H 9.711303 11.140013 13.116338 11.557266 9.248398 44 H 6.063986 7.097102 9.046823 8.298574 6.114167 45 H 4.854873 5.511922 7.326714 6.668302 4.602362 46 H 5.806274 6.889196 8.469976 6.394340 4.056835 47 H 5.354088 6.961450 8.863521 7.541154 5.151309 48 H 6.693228 8.111946 9.929898 8.103364 5.716800 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462839 5.955857 4.499719 0.000000 45 H 4.572652 7.183338 6.062002 1.771437 0.000000 46 H 3.491639 6.394381 6.056851 4.763873 4.403371 47 H 4.895423 6.878317 5.991853 4.922460 4.823802 48 H 3.557343 5.139908 4.555422 4.423387 4.740552 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724193 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4930082402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000028 0.000006 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2959 904. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000129 -0.000000497 -0.000000479 2 9 0.000000149 0.000000108 0.000000008 3 9 0.000000606 0.000000825 0.000000339 4 8 0.000000169 0.000000140 0.000000110 5 7 -0.000000257 0.000000260 0.000000660 6 7 -0.000000302 0.000000056 0.000000303 7 7 -0.000000182 0.000000413 0.000000862 8 7 -0.000000005 -0.000000106 -0.000000225 9 7 -0.000000383 -0.000000378 -0.000000059 10 6 -0.000000332 0.000000188 0.000000832 11 6 -0.000000232 0.000000008 0.000000382 12 6 -0.000000114 0.000000062 0.000000143 13 6 0.000000035 0.000000164 -0.000000016 14 6 0.000000163 0.000000094 -0.000000225 15 6 0.000000383 0.000000061 -0.000000378 16 6 0.000000078 -0.000000313 -0.000000318 17 6 -0.000000194 -0.000000674 -0.000000506 18 6 -0.000000169 -0.000000355 -0.000000264 19 6 -0.000000305 -0.000000523 -0.000000083 20 6 -0.000000234 -0.000000423 -0.000000283 21 6 -0.000000400 -0.000000605 -0.000000351 22 6 -0.000000469 -0.000000577 -0.000000218 23 6 -0.000000317 -0.000000409 -0.000000184 24 6 -0.000000114 -0.000000241 -0.000000193 25 6 -0.000000160 -0.000000214 -0.000000190 26 6 0.000000225 0.000000275 0.000000095 27 6 0.000000318 0.000000477 0.000000208 28 6 0.000000476 0.000000658 0.000000266 29 6 0.000000503 0.000000648 0.000000235 30 6 0.000000359 0.000000474 0.000000140 31 6 0.000000227 0.000000259 0.000000115 32 1 -0.000000381 0.000000261 0.000000857 33 1 -0.000000139 0.000000317 0.000000531 34 1 0.000000074 0.000000090 -0.000000000 35 1 0.000000134 -0.000000080 -0.000000265 36 1 -0.000000286 -0.000000693 -0.000000564 37 1 -0.000000443 -0.000000718 -0.000000377 38 1 -0.000000535 -0.000000723 -0.000000278 39 1 -0.000000048 -0.000000100 -0.000000062 40 1 0.000000031 -0.000000094 -0.000000155 41 1 0.000000357 0.000000493 0.000000201 42 1 0.000000581 0.000000782 0.000000285 43 1 0.000000362 0.000000438 0.000000117 44 1 -0.000000173 -0.000000022 0.000000136 45 1 -0.000000230 -0.000000159 0.000000083 46 1 0.000000412 0.000000147 -0.000000340 47 1 0.000000410 -0.000000017 -0.000000555 48 1 0.000000478 0.000000224 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 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 0.000000342 RMS 0.000000076 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= 2.41D-11 DEPred=-3.97D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.52797577D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83526 0.16474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 -0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -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 0.000222 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.541517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928229 6.666781 2 9 0 -2.010745 10.807678 2.820765 3 9 0 2.349018 9.406382 -0.071950 4 8 0 1.087313 8.425772 4.448295 5 7 0 1.127522 11.186768 5.096734 6 7 0 2.119145 10.907672 5.972527 7 7 0 2.735331 12.581991 4.589436 8 7 0 -0.487346 7.382540 6.488930 9 7 0 3.761473 4.252751 11.999765 10 6 0 3.055865 11.767501 5.628292 11 6 0 1.517479 12.184084 4.282656 12 6 0 -0.104812 10.428542 5.106728 13 6 0 -0.056366 9.192566 4.169296 14 6 0 -1.346832 8.332244 4.367475 15 6 0 -1.354413 7.107835 3.441612 16 6 0 -1.471172 7.876907 5.798349 17 6 0 -2.190564 7.235618 8.031513 18 6 0 -0.870978 7.018635 7.765201 19 6 0 2.981976 4.723818 11.286254 20 6 0 0.123615 6.437369 8.684348 21 6 0 -0.112444 6.380411 10.061755 22 6 0 0.818419 5.817893 10.916932 23 6 0 2.013416 5.306426 10.402801 24 6 0 2.264286 5.366626 9.029851 25 6 0 1.324650 5.928323 8.182140 26 6 0 0.058721 9.653791 2.719804 27 6 0 1.168860 9.310357 1.952773 28 6 0 1.266860 9.753473 0.645389 29 6 0 0.295526 10.538335 0.050615 30 6 0 -0.817127 10.888819 0.804701 31 6 0 -0.912048 10.444214 2.109794 32 1 0 4.002379 11.814553 6.147914 33 1 0 0.888641 12.583463 3.500069 34 1 0 0.945322 8.005927 5.317352 35 1 0 -2.208102 8.961250 4.132514 36 1 0 -2.740506 7.011515 8.932592 37 1 0 -1.024794 6.794724 10.475515 38 1 0 0.629677 5.779572 11.983403 39 1 0 3.192123 4.971328 8.633048 40 1 0 1.514372 5.970709 7.116900 41 1 0 1.950855 8.701022 2.384533 42 1 0 0.412444 10.864257 -0.975660 43 1 0 -1.611963 11.500817 0.395494 44 1 0 -0.927146 11.085592 4.823357 45 1 0 -0.254348 10.104944 6.136241 46 1 0 -0.464701 6.500669 3.615400 47 1 0 -2.238537 6.494270 3.627244 48 1 0 -1.365803 7.414826 2.394487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900075 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654320 4.233237 4.794382 0.000000 5 N 5.468528 3.895185 5.601528 2.836405 0.000000 6 N 5.941228 5.196113 6.232368 3.089950 1.352118 7 N 7.652986 5.366714 5.653516 4.473258 2.188389 8 N 2.551934 5.244783 7.428731 2.780661 4.360982 9 N 9.344256 12.670423 13.201561 9.032714 10.132627 10 C 7.223334 5.871457 6.210255 4.053979 2.082861 11 C 6.630901 4.059554 5.231604 3.786474 1.345149 12 C 4.113028 3.000325 5.821065 2.421938 1.446947 13 C 4.043265 2.871711 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701014 3.808551 5.598556 2.951677 5.053427 16 C 1.736377 4.212667 7.168929 2.944443 4.266223 17 C 1.719250 6.320115 9.538665 5.000040 5.935842 18 C 2.540899 6.332721 8.802877 4.100830 5.337420 19 C 8.190253 11.558768 12.301862 8.003242 9.138866 20 C 3.985956 7.618182 9.510005 4.777720 6.036191 21 C 4.702077 8.696907 10.858512 6.093756 7.020686 22 C 6.074454 9.922200 11.660854 6.979728 7.924334 23 C 6.760550 10.195339 11.253563 6.785583 7.969792 24 C 6.291623 9.296972 9.958393 5.633320 7.115877 25 C 4.977296 7.979806 9.015332 4.498353 6.099987 26 C 5.268111 2.371569 3.619470 2.356632 3.023599 27 C 6.426089 3.620119 2.345527 2.648918 3.661573 28 C 7.587670 4.072628 1.343918 4.032012 4.678485 29 C 7.827865 3.614577 2.348014 4.942615 5.155192 30 C 6.912362 2.344317 3.604249 4.792626 4.721438 31 C 5.598889 1.358205 4.058528 3.679693 3.692295 32 H 8.002576 6.945601 6.871651 4.782275 3.124723 33 H 6.827774 3.467175 4.998587 4.269075 2.134750 34 H 4.145758 4.777142 5.742491 0.975546 3.193684 35 H 2.841846 2.273529 6.216350 3.353538 4.124202 36 H 2.455349 7.231725 10.616987 6.063106 6.863541 37 H 4.426094 8.698914 11.377714 6.591563 7.270062 38 H 6.772664 10.779964 12.705960 7.999354 8.769940 39 H 7.115428 9.742456 9.805993 5.820271 7.443103 40 H 4.917223 7.367462 8.011245 3.651187 5.606960 41 H 6.571763 4.508056 2.586576 2.254014 3.769993 42 H 8.859712 4.504208 2.586970 5.985060 6.122852 43 H 7.344883 2.553705 4.504946 5.759097 5.450235 44 H 4.190031 2.293861 6.125115 3.357583 2.075243 45 H 3.523568 3.817217 6.768097 2.732917 2.039727 46 H 4.200588 4.644570 5.473274 2.609307 5.166145 47 H 3.440317 4.394063 6.573439 3.932697 5.958968 48 H 4.593697 3.479814 4.883595 3.355282 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414411 6.405311 0.000000 9 N 9.127586 11.195632 7.630029 0.000000 10 C 1.317288 1.358439 5.702887 9.877501 0.000000 11 C 2.201565 1.317425 5.651706 11.291382 2.085883 12 C 2.434165 3.601576 3.366740 10.030080 3.471991 13 C 3.305462 4.411155 2.973657 10.014684 4.294757 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736715 6.928916 3.180160 10.371392 6.778245 16 C 4.701728 6.426037 1.299698 8.886655 5.971575 17 C 6.024699 8.043385 2.302629 7.750565 7.337470 18 C 5.222942 7.351318 1.381473 6.858663 6.522132 19 C 8.198794 10.327588 6.489939 1.156987 9.035013 20 C 5.596403 7.832353 2.467079 5.385031 6.807928 21 C 6.495989 8.747325 3.729597 4.825977 7.662540 22 C 7.214214 9.458582 4.874458 3.504820 8.268841 23 C 7.142302 9.340783 5.087480 2.591568 8.101119 24 C 6.330205 8.485320 4.253430 3.507516 7.291667 25 C 5.505228 7.692128 2.874897 4.829069 6.604184 26 C 4.049416 4.385672 4.434307 11.357785 4.680806 27 C 4.428643 4.484351 5.199636 11.543096 4.807055 28 C 5.516971 5.070742 6.545650 12.860905 5.664466 29 C 6.207337 5.543471 7.212755 13.939280 6.343564 30 C 5.943775 5.459945 6.686793 13.796029 6.248133 31 C 4.931899 4.901233 5.360135 12.569309 5.465826 32 H 2.097562 2.150169 6.317963 9.564677 1.080791 33 H 3.230396 2.144058 6.154366 12.243314 3.145152 34 H 3.198005 4.967328 1.952881 8.165273 4.324409 35 H 5.089132 6.144597 3.317533 10.940723 6.149938 36 H 6.896248 8.937449 3.344529 7.700264 8.193640 37 H 6.861312 9.070663 4.065371 5.629681 8.054556 38 H 8.040309 10.265351 5.831508 3.484193 9.062513 39 H 6.593166 8.630275 4.893840 3.489312 7.432031 40 H 5.103817 7.182469 2.528732 5.642979 6.180207 41 H 4.215605 4.531988 4.952705 10.747936 4.598512 42 H 7.154860 6.270304 8.285655 14.942880 7.170475 43 H 6.736192 6.136534 7.440090 14.699231 7.017258 44 H 3.260695 3.963290 4.084134 10.962285 4.120352 45 H 2.510905 4.179300 2.755024 9.206296 3.738933 46 H 5.626187 6.940564 3.005892 9.654597 6.647228 47 H 6.630827 7.919945 3.470583 10.541520 7.735752 48 H 6.094850 6.952459 4.187743 11.337947 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975923 2.527142 1.506716 2.481796 17 C 7.231239 4.806193 4.827128 3.916587 4.667191 18 C 6.671934 4.391122 4.280198 3.673764 4.351446 19 C 10.336860 8.958720 8.936012 8.923498 9.275031 20 C 7.371735 5.364793 5.292371 4.938437 5.488203 21 C 8.350883 6.398415 6.529352 6.144770 6.774801 22 C 9.221208 7.474551 7.595015 7.342047 7.890853 23 C 9.219778 7.666248 7.631689 7.541353 7.940120 24 C 8.340942 6.828361 6.606681 6.600971 6.881512 25 C 7.374123 5.635023 5.354008 5.240927 5.571465 26 C 3.312531 2.514833 1.525451 2.537101 2.999974 27 C 3.715938 3.580503 2.535355 3.621628 3.665331 28 C 4.381825 4.716009 3.805715 4.764997 4.657181 29 C 4.702322 5.073125 4.347236 5.118541 5.097989 30 C 4.384548 4.384824 3.844025 4.417015 4.640885 31 C 3.694736 3.103786 2.557413 3.121951 3.619510 32 H 3.128973 4.458040 5.221413 6.626500 7.627089 33 H 1.080455 2.865656 3.583167 4.880840 5.917534 34 H 4.342228 2.648812 1.931197 2.502542 3.100604 35 H 4.928402 2.743331 2.164446 1.092082 2.154363 36 H 8.155232 5.767165 5.886475 4.952469 5.664044 37 H 8.594175 6.547891 6.815856 6.306808 7.048580 38 H 10.055221 8.333130 8.554499 8.271946 8.869222 39 H 8.588025 7.286006 6.949576 7.077639 7.224033 40 H 6.829273 5.151196 4.640684 4.617648 4.799033 41 H 3.990289 3.823667 2.730555 3.865590 3.818436 42 H 5.532896 6.119873 5.430001 6.168892 6.061747 43 H 5.036893 5.061324 4.689295 5.087906 5.351959 44 H 2.734087 1.090068 2.183941 2.822214 4.232532 45 H 3.301207 1.089483 2.177269 2.732127 4.177778 46 H 6.056027 4.216842 2.778462 2.167588 1.091073 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884243 4.246036 2.832831 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607393 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718292 3.028505 2.501373 3.717409 1.398649 22 C 5.973412 4.403358 3.772168 2.452423 2.418871 23 C 6.320657 5.197907 4.267122 1.434583 2.793468 24 C 5.540556 4.933102 3.762760 2.453494 2.418333 25 C 4.158853 3.753456 2.486645 3.719286 1.397793 26 C 3.869796 6.254686 5.767531 10.306993 6.776825 27 C 4.879856 7.248541 6.572461 10.556400 7.393287 28 C 6.129544 8.535116 7.920947 11.893992 8.770885 29 C 6.575779 8.987954 8.559431 12.933105 9.559750 30 C 5.868211 8.213344 7.964281 12.739833 9.098859 31 C 4.528700 6.855396 6.612103 11.493205 7.768666 32 H 6.751815 7.928880 7.026098 8.816024 7.098762 33 H 5.744778 7.656039 7.228756 11.259695 8.076911 34 H 2.467275 4.218273 3.204006 7.109711 3.804240 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490501 1.079167 2.204084 6.596975 2.931631 37 H 4.821437 2.743457 2.723894 4.582592 2.157505 38 H 6.860560 5.068655 4.645479 2.670944 3.401847 39 H 6.182574 5.870449 4.631783 2.672999 3.401124 40 H 3.779635 4.020331 2.684835 4.592615 2.146828 41 H 4.903424 7.154519 6.304344 9.804182 6.939063 42 H 7.639337 10.053449 9.635280 13.952133 10.629982 43 H 6.507180 8.765586 8.657459 13.625001 9.866906 44 H 3.397386 5.168248 5.019734 9.875345 6.133297 45 H 2.561050 3.946393 3.543874 8.121141 4.481831 46 H 2.769888 4.798001 4.201690 8.595276 5.103367 47 H 2.685932 4.466485 4.389517 9.436561 5.581872 48 H 3.436698 5.699860 5.407992 10.257106 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040433 9.082079 9.041508 7.941095 6.731924 27 C 8.716761 9.626851 9.388702 8.175452 7.089953 28 C 10.096929 11.008837 10.748985 9.515172 8.452084 29 C 10.847936 11.858872 11.725689 10.547477 9.403882 30 C 10.320628 11.430070 11.458561 10.375105 9.144415 31 C 8.965911 10.097675 10.184752 9.151950 7.891101 32 H 7.860015 8.297052 8.025943 7.273396 6.779087 33 H 9.084919 10.039309 10.092973 9.195304 8.148790 34 H 5.125480 6.013227 5.855761 4.742176 3.559121 35 H 6.797677 8.066526 8.396157 7.543705 6.170774 36 H 2.929166 4.245973 5.260097 5.269067 4.273403 37 H 1.084082 2.132247 3.383938 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281436 9.077261 8.707458 7.441551 6.456952 42 H 11.924971 12.925338 12.764090 11.565618 10.443221 43 H 11.041002 12.202584 12.315034 11.278552 10.015400 44 H 7.088250 8.241802 8.554289 7.783727 6.553581 45 H 5.413127 6.510349 6.809704 6.096569 4.911527 46 H 6.457093 7.444793 7.323667 6.168445 4.938063 47 H 6.777623 7.933601 8.086919 7.122863 5.810652 48 H 7.837597 8.941649 8.944136 7.835862 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654491 5.647923 6.481427 7.248900 7.254966 33 H 3.143336 3.631235 4.037461 4.053772 3.611990 34 H 3.201370 3.615507 4.998453 5.879952 5.637491 35 H 2.759320 4.034478 4.986283 5.041553 4.089581 36 H 7.308627 8.323803 9.604950 10.027237 9.208447 37 H 8.336625 9.153014 10.518424 11.155107 10.503779 38 H 10.057327 10.647568 12.031146 12.851028 12.375824 39 H 8.167626 8.218688 9.506747 10.632026 10.600650 40 H 5.917640 6.159613 7.500068 8.501834 8.334719 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973028 4.903429 4.957165 4.024974 45 H 3.460288 4.489798 5.708508 6.125768 5.418163 46 H 3.319373 3.650643 4.732864 5.439521 5.223035 47 H 4.010413 4.727003 5.639297 5.963909 5.412875 48 H 2.673586 3.195726 3.931860 4.243826 3.859675 31 32 33 34 35 31 C 0.000000 32 H 6.506599 0.000000 33 H 3.122776 4.159047 0.000000 34 H 4.436608 4.953894 4.925399 0.000000 35 H 2.823178 7.125535 4.807310 3.501509 0.000000 36 H 7.853487 8.734421 8.586595 5.257770 5.208231 37 H 9.127803 8.318611 9.264317 5.652877 6.806447 38 H 11.028326 9.047047 10.877819 7.035093 8.933786 39 H 9.452488 7.325444 9.465627 5.025012 8.083112 40 H 7.139389 6.424923 7.563169 2.775663 5.630871 41 H 3.363095 5.297722 4.176849 3.177369 4.518858 42 H 3.383894 8.033430 4.818152 6.932244 6.048317 43 H 2.131928 8.044228 4.130803 6.555810 4.557423 44 H 2.788372 5.156167 2.700332 3.637925 2.575061 45 H 4.093892 4.587225 3.794586 2.552579 3.023261 46 H 4.244822 7.389573 6.232593 2.674062 3.059627 47 H 4.434443 8.579524 6.846436 3.908776 2.518376 48 H 3.076383 7.890703 5.746271 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317602 0.000000 38 H 4.709911 2.457953 0.000000 39 H 6.280778 4.949934 4.294679 0.000000 40 H 4.741730 4.290298 4.949957 2.472309 0.000000 41 H 8.230454 8.829068 10.120212 7.382093 5.480914 42 H 11.088651 12.237490 13.922591 11.609500 9.521060 43 H 9.711308 11.139969 13.116297 11.557282 9.248425 44 H 6.064008 7.097040 9.046757 8.298574 6.114195 45 H 4.854881 5.511846 7.326640 6.668299 4.602387 46 H 5.806271 6.889220 8.470013 6.394375 4.056857 47 H 5.354086 6.961485 8.863569 7.541187 5.151324 48 H 6.693227 8.111956 9.929920 8.103395 5.716823 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955845 4.499707 0.000000 45 H 4.572661 7.183335 6.061993 1.771438 0.000000 46 H 3.491632 6.394381 6.056855 4.763878 4.403372 47 H 4.895415 6.878315 5.991854 4.922466 4.823799 48 H 3.557333 5.139905 4.555425 4.423387 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724198 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942568928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000072 -0.000007 0.000001 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000224 -0.000000447 -0.000000468 2 9 -0.000000000 0.000000118 -0.000000117 3 9 0.000000615 0.000000827 0.000000326 4 8 0.000000214 0.000000177 -0.000000019 5 7 -0.000000208 0.000000122 0.000000105 6 7 -0.000000187 0.000000152 0.000000755 7 7 -0.000000376 0.000000194 0.000000558 8 7 -0.000000102 -0.000000180 -0.000000395 9 7 -0.000000461 -0.000000452 -0.000000157 10 6 -0.000000261 0.000000211 0.000000746 11 6 -0.000000368 0.000000415 0.000000804 12 6 -0.000000058 0.000000002 0.000000106 13 6 -0.000000023 0.000000063 0.000000293 14 6 0.000000216 -0.000000085 -0.000000225 15 6 0.000000204 0.000000047 -0.000000399 16 6 0.000000050 -0.000000113 -0.000000187 17 6 -0.000000177 -0.000000304 -0.000000493 18 6 -0.000000129 -0.000000527 -0.000000285 19 6 -0.000000359 -0.000000453 -0.000000061 20 6 -0.000000194 -0.000000340 -0.000000387 21 6 -0.000000369 -0.000000674 -0.000000194 22 6 -0.000000576 -0.000000558 -0.000000302 23 6 -0.000000206 -0.000000490 -0.000000138 24 6 -0.000000217 -0.000000147 -0.000000206 25 6 0.000000125 -0.000000213 -0.000000217 26 6 0.000000355 0.000000269 0.000000098 27 6 0.000000428 0.000000451 0.000000213 28 6 0.000000421 0.000000717 0.000000310 29 6 0.000000461 0.000000599 0.000000173 30 6 0.000000366 0.000000434 0.000000189 31 6 0.000000277 0.000000386 -0.000000074 32 1 -0.000000358 0.000000258 0.000000849 33 1 -0.000000048 0.000000291 0.000000631 34 1 0.000000088 0.000000114 -0.000000035 35 1 0.000000084 -0.000000085 -0.000000189 36 1 -0.000000323 -0.000000698 -0.000000589 37 1 -0.000000466 -0.000000801 -0.000000324 38 1 -0.000000596 -0.000000790 -0.000000265 39 1 -0.000000003 -0.000000112 -0.000000097 40 1 0.000000078 -0.000000095 -0.000000106 41 1 0.000000376 0.000000542 0.000000280 42 1 0.000000578 0.000000759 0.000000320 43 1 0.000000321 0.000000411 0.000000132 44 1 -0.000000088 -0.000000116 0.000000193 45 1 -0.000000318 -0.000000115 0.000000139 46 1 0.000000475 0.000000135 -0.000000336 47 1 0.000000476 -0.000000022 -0.000000578 48 1 0.000000490 0.000000124 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 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 0.000000356 RMS 0.000000083 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= 7.73D-12 DEPred=-3.54D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.58485563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21799 0.78201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.013573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973911 7.928225 6.666783 2 9 0 -2.010741 10.807691 2.820765 3 9 0 2.349008 9.406359 -0.071953 4 8 0 1.087306 8.425765 4.448292 5 7 0 1.127535 11.186759 5.096734 6 7 0 2.119158 10.907650 5.972523 7 7 0 2.735359 12.581960 4.589429 8 7 0 -0.487353 7.382549 6.488934 9 7 0 3.761489 4.252781 11.999763 10 6 0 3.055887 11.767469 5.628286 11 6 0 1.517502 12.184066 4.282653 12 6 0 -0.104806 10.428543 5.106728 13 6 0 -0.056370 9.192567 4.169297 14 6 0 -1.346841 8.332253 4.367479 15 6 0 -1.354436 7.107846 3.441615 16 6 0 -1.471179 7.876914 5.798353 17 6 0 -2.190572 7.235612 8.031513 18 6 0 -0.870985 7.018636 7.765203 19 6 0 2.981988 4.723843 11.286253 20 6 0 0.123611 6.437373 8.684349 21 6 0 -0.112478 6.380345 10.061749 22 6 0 0.818389 5.817834 10.916924 23 6 0 2.013423 5.306443 10.402802 24 6 0 2.264323 5.366712 9.029860 25 6 0 1.324682 5.928401 8.182149 26 6 0 0.058717 9.653789 2.719804 27 6 0 1.168852 9.310347 1.952772 28 6 0 1.266853 9.753460 0.645387 29 6 0 0.295525 10.538327 0.050613 30 6 0 -0.817124 10.888821 0.804700 31 6 0 -0.912047 10.444218 2.109794 32 1 0 4.002403 11.814510 6.147905 33 1 0 0.888668 12.583453 3.500067 34 1 0 0.945315 8.005925 5.317351 35 1 0 -2.208108 8.961267 4.132524 36 1 0 -2.740516 7.011507 8.932590 37 1 0 -1.024856 6.794597 10.475506 38 1 0 0.629623 5.779459 11.983389 39 1 0 3.192187 4.971473 8.633062 40 1 0 1.514429 5.970839 7.116916 41 1 0 1.950844 8.701007 2.384533 42 1 0 0.412444 10.864246 -0.975663 43 1 0 -1.611958 11.500824 0.395494 44 1 0 -0.927134 11.085600 4.823357 45 1 0 -0.254346 10.104947 6.136241 46 1 0 -0.464724 6.500676 3.615396 47 1 0 -2.238561 6.494283 3.627254 48 1 0 -1.365833 7.414836 2.394490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900089 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794379 0.000000 5 N 5.468543 3.895190 5.601531 2.836403 0.000000 6 N 5.941240 5.196118 6.232367 3.089944 1.352118 7 N 7.653001 5.366719 5.653512 4.473250 2.188389 8 N 2.551934 5.244785 7.428727 2.780660 4.360974 9 N 9.344260 12.670418 13.201545 9.032706 10.132599 10 C 7.223347 5.871462 6.210253 4.053971 2.082862 11 C 6.630916 4.059560 5.231601 3.786467 1.345149 12 C 4.113044 3.000328 5.821065 2.421938 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993473 5.875506 2.437282 3.847408 15 C 3.701003 3.808549 5.598556 2.951679 5.053428 16 C 1.736377 4.212673 7.168928 2.944443 4.266223 17 C 1.719250 6.320125 9.538663 5.000042 5.935850 18 C 2.540901 6.332728 8.802874 4.100831 5.337420 19 C 8.190257 11.558765 12.301848 8.003235 9.138841 20 C 3.985958 7.618186 9.509999 4.777718 6.036183 21 C 4.702077 8.696933 10.858526 6.093777 7.020727 22 C 6.074454 9.922220 11.660863 6.979744 7.924363 23 C 6.760554 10.195338 11.253551 6.785577 7.969771 24 C 6.291628 9.296951 9.958359 5.633289 7.115807 25 C 4.977301 7.979784 9.015300 4.498318 6.099916 26 C 5.268116 2.371569 3.619470 2.356631 3.023601 27 C 6.426091 3.620120 2.345527 2.648915 3.661574 28 C 7.587672 4.072628 1.343918 4.032009 4.678488 29 C 7.827870 3.614576 2.348014 4.942612 5.155196 30 C 6.912371 2.344316 3.604249 4.792625 4.721443 31 C 5.598898 1.358205 4.058528 3.679693 3.692300 32 H 8.002588 6.945607 6.871648 4.782267 3.124724 33 H 6.827793 3.467182 4.998585 4.269070 2.134750 34 H 4.145761 4.777144 5.742488 0.975546 3.193677 35 H 2.841847 2.273532 6.216353 3.353539 4.124201 36 H 2.455347 7.231735 10.616985 6.063108 6.863551 37 H 4.426093 8.698963 11.377748 6.591604 7.270148 38 H 6.772662 10.779996 12.705981 7.999381 8.769995 39 H 7.115434 9.742418 9.805939 5.820220 7.442995 40 H 4.917232 7.367420 8.011190 3.651117 5.606839 41 H 6.571763 4.508056 2.586576 2.254010 3.769991 42 H 8.859718 4.504208 2.586969 5.985058 6.122857 43 H 7.344893 2.553704 4.504947 5.759096 5.450241 44 H 4.190052 2.293864 6.125114 3.357583 2.075243 45 H 3.523581 3.817218 6.768098 2.732920 2.039727 46 H 4.200580 4.644565 5.473265 2.609306 5.166142 47 H 3.440299 4.394066 6.573440 3.932698 5.958968 48 H 4.593687 3.479811 4.883601 3.355289 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414399 6.405300 0.000000 9 N 9.127549 11.195589 7.630029 0.000000 10 C 1.317288 1.358439 5.702875 9.877456 0.000000 11 C 2.201565 1.317425 5.651697 11.291349 2.085884 12 C 2.434165 3.601575 3.366736 10.030065 3.471991 13 C 3.305459 4.411151 2.973655 10.014676 4.294755 14 C 4.606733 5.896917 2.478150 10.049323 5.724889 15 C 5.736712 6.928913 3.180164 10.371402 6.778242 16 C 4.701725 6.426035 1.299697 8.886656 5.971572 17 C 6.024706 8.043394 2.302628 7.750570 7.337477 18 C 5.222939 7.351315 1.381473 6.858664 6.522128 19 C 8.198760 10.327550 6.489940 1.156987 9.034972 20 C 5.596390 7.832340 2.467080 5.385032 6.807914 21 C 6.496034 8.747370 3.729604 4.825977 7.662586 22 C 7.214245 9.458613 4.874463 3.504821 8.268872 23 C 7.142273 9.340752 5.087481 2.591568 8.101086 24 C 6.330117 8.485229 4.253425 3.507517 7.291569 25 C 5.505139 7.692041 2.874890 4.829070 6.604090 26 C 4.049416 4.385670 4.434305 11.357775 4.680805 27 C 4.428641 4.484346 5.199633 11.543083 4.807052 28 C 5.516970 5.070739 6.545647 12.860892 5.664464 29 C 6.207340 5.543473 7.212753 13.939268 6.343566 30 C 5.943779 5.459948 6.686793 13.796020 6.248137 31 C 4.931902 4.901235 5.360135 12.569301 5.465828 32 H 2.097562 2.150169 6.317950 9.564624 1.080792 33 H 3.230396 2.144058 6.154361 12.243285 3.145153 34 H 3.197994 4.967316 1.952880 8.165266 4.324397 35 H 5.089129 6.144596 3.317531 10.940721 6.149936 36 H 6.896257 8.937461 3.344529 7.700272 8.193650 37 H 6.861406 9.070760 4.065385 5.629679 8.054655 38 H 8.040371 10.265417 5.831515 3.484193 9.062580 39 H 6.593031 8.630132 4.893832 3.489312 7.431879 40 H 5.103669 7.182325 2.528719 5.642978 6.180052 41 H 4.215600 4.531979 4.952701 10.747921 4.598504 42 H 7.154862 6.270306 8.285654 14.942867 7.170477 43 H 6.736196 6.136540 7.440090 14.699222 7.017264 44 H 3.260697 3.963291 4.084133 10.962272 4.120353 45 H 2.510908 4.179302 2.755019 9.206284 3.738936 46 H 5.626182 6.940554 3.005900 9.654612 6.647220 47 H 6.630823 7.919942 3.470584 10.541529 7.735748 48 H 6.094853 6.952461 4.187748 11.337958 6.996746 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382158 1.552018 0.000000 14 C 4.800845 2.546285 1.563563 0.000000 15 C 5.892655 3.919337 2.561358 1.535075 0.000000 16 C 5.457208 2.975926 2.527143 1.506716 2.481795 17 C 7.231249 4.806204 4.827132 3.916586 4.667184 18 C 6.671933 4.391126 4.280200 3.673765 4.351447 19 C 10.336830 8.958707 8.936005 8.923498 9.275041 20 C 7.371726 5.364791 5.292370 4.938437 5.488206 21 C 8.350925 6.398452 6.529374 6.144778 6.774797 22 C 9.221238 7.474577 7.595031 7.342054 7.890852 23 C 9.219754 7.666238 7.631683 7.541354 7.940129 24 C 8.340865 6.828314 6.606653 6.600965 6.881529 25 C 7.374048 5.634973 5.353976 5.240920 5.571483 26 C 3.312529 2.514834 1.525451 2.537102 2.999974 27 C 3.715933 3.580503 2.535355 3.621628 3.665331 28 C 4.381823 4.716010 3.805715 4.764997 4.657180 29 C 4.702324 5.073127 4.347236 5.118541 5.097987 30 C 4.384551 4.384825 3.844026 4.417016 4.640883 31 C 3.694738 3.103788 2.557414 3.121953 3.619508 32 H 3.128973 4.458040 5.221410 6.626496 7.627085 33 H 1.080455 2.865656 3.583166 4.880840 5.917534 34 H 4.342218 2.648809 1.931196 2.502544 3.100610 35 H 4.928402 2.743329 2.164446 1.092082 2.154364 36 H 8.155244 5.767177 5.886478 4.952468 5.664036 37 H 8.594265 6.547964 6.815900 6.306826 7.048572 38 H 10.055280 8.333177 8.554527 8.271956 8.869216 39 H 8.587906 7.285932 6.949529 7.077628 7.224056 40 H 6.829147 5.151107 4.640625 4.617634 4.799063 41 H 3.990281 3.823666 2.730554 3.865590 3.818437 42 H 5.532898 6.119874 5.430001 6.168893 6.061745 43 H 5.036898 5.061326 4.689296 5.087907 5.351956 44 H 2.734087 1.090068 2.183941 2.822215 4.232532 45 H 3.301208 1.089483 2.177269 2.732124 4.177777 46 H 6.056019 4.216841 2.778459 2.167587 1.091073 47 H 6.849174 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246039 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403356 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158849 3.753465 2.486646 3.719286 1.397793 26 C 3.869798 6.254689 5.767532 10.306985 6.776824 27 C 4.879855 7.248541 6.572459 10.556389 7.393283 28 C 6.129544 8.535116 7.920946 11.893980 8.770880 29 C 6.575780 8.987957 8.559432 12.933094 9.559748 30 C 5.868214 8.213350 7.964284 12.739825 9.098859 31 C 4.528703 6.855402 6.612106 11.493198 7.768666 32 H 6.751812 7.928886 7.026093 8.815976 7.098745 33 H 5.744781 7.656051 7.228758 11.259669 8.076904 34 H 2.467276 4.218275 3.204008 7.109704 3.804238 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596984 2.931635 37 H 4.821449 2.743445 2.723897 4.582590 2.157506 38 H 6.860566 5.068650 4.645480 2.670945 3.401848 39 H 6.182568 5.870459 4.631784 2.673000 3.401125 40 H 3.779628 4.020345 2.684838 4.592614 2.146828 41 H 4.903422 7.154516 6.304340 9.804169 6.939056 42 H 7.639338 10.053452 9.635281 13.952122 10.629979 43 H 6.507183 8.765593 8.657463 13.624994 9.866907 44 H 3.397392 5.168264 5.019742 9.875334 6.133298 45 H 2.561051 3.946404 3.543878 8.121131 4.481830 46 H 2.769889 4.797997 4.201693 8.595290 5.103374 47 H 2.685928 4.466471 4.389513 9.436570 5.581872 48 H 3.436698 5.699854 5.407994 10.257116 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082094 9.041501 7.941067 6.731894 27 C 8.716778 9.626863 9.388692 8.175420 7.089921 28 C 10.096946 11.008849 10.748975 9.515140 8.452053 29 C 10.847955 11.858886 11.725681 10.547448 9.403854 30 C 10.320650 11.430087 11.458555 10.375079 9.144389 31 C 8.965933 10.097692 10.184748 9.151924 7.891075 32 H 7.860062 8.297085 8.025903 7.273286 6.778984 33 H 9.084960 10.039338 10.092953 9.195237 8.148725 34 H 5.125500 6.013242 5.855755 4.742147 3.559086 35 H 6.797685 8.066532 8.396156 7.543697 6.170765 36 H 2.929155 4.245968 5.260105 5.269082 4.273420 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281450 9.077271 8.707446 7.441517 6.456917 42 H 11.924989 12.925351 12.764081 11.565589 10.443192 43 H 11.041025 12.202601 12.315030 11.278527 10.015375 44 H 7.088289 8.241831 8.554282 7.783685 6.553538 45 H 5.413168 6.510379 6.809696 6.096523 4.911476 46 H 6.457091 7.444795 7.323680 6.168468 4.938087 47 H 6.777605 7.933588 8.086926 7.122888 5.810678 48 H 7.837596 8.941651 8.944146 7.835878 6.553270 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654490 5.647919 6.481425 7.248901 7.254970 33 H 3.143335 3.631232 4.037460 4.053775 3.611995 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034481 4.986287 5.041557 4.089586 36 H 7.308630 8.323803 9.604950 10.027239 9.208452 37 H 8.336668 9.153051 10.518462 11.155148 10.503823 38 H 10.057354 10.647592 12.031169 12.851055 12.375853 39 H 8.167579 8.218636 9.506695 10.631978 10.600605 40 H 5.917585 6.159555 7.500014 8.501784 8.334672 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903428 4.957165 4.024975 45 H 3.460288 4.489799 5.708508 6.125769 5.418164 46 H 3.319367 3.650636 4.732855 5.439511 5.223027 47 H 4.010415 4.727004 5.639299 5.963912 5.412879 48 H 2.673590 3.195733 3.931865 4.243827 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506602 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953880 4.925392 0.000000 35 H 2.823183 7.125532 4.807313 3.501509 0.000000 36 H 7.853494 8.734431 8.586610 5.257773 5.208229 37 H 9.127848 8.318714 9.264404 5.652916 6.806464 38 H 11.028355 9.047119 10.877876 7.035118 8.933795 39 H 9.452445 7.325272 9.465520 5.024965 8.083099 40 H 7.139341 6.424757 7.563058 2.775591 5.630856 41 H 3.363095 5.297714 4.176843 3.177365 4.518860 42 H 3.383894 8.033433 4.818156 6.932242 6.048322 43 H 2.131927 8.044233 4.130810 6.555809 4.557427 44 H 2.788373 5.156169 2.700332 3.637924 2.575060 45 H 4.093892 4.587228 3.794586 2.552579 3.023255 46 H 4.244816 7.389565 6.232587 2.674067 3.059627 47 H 4.434446 8.579518 6.846439 3.908779 2.518379 48 H 3.076383 7.890705 5.746275 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709900 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741753 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829102 10.120233 7.382038 5.480851 42 H 11.088654 12.237530 13.922617 11.609451 9.521011 43 H 9.711314 11.140014 13.116326 11.557239 9.248381 44 H 6.064024 7.097116 9.046805 8.298507 6.114117 45 H 4.854892 5.511925 7.326690 6.668228 4.602297 46 H 5.806267 6.889212 8.470009 6.394406 4.056897 47 H 5.354070 6.961452 8.863545 7.541226 5.151375 48 H 6.693219 8.111952 9.929918 8.103416 5.716847 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955846 4.499707 0.000000 45 H 4.572661 7.183336 6.061993 1.771437 0.000000 46 H 3.491626 6.394372 6.056847 4.763877 4.403372 47 H 4.895416 6.878317 5.991858 4.922468 4.823796 48 H 3.557342 5.139906 4.555421 4.423388 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724200 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4947252248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000030 -0.000012 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2971 2764. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000000467 -0.000000489 2 9 0.000000101 0.000000082 0.000000008 3 9 0.000000526 0.000000880 0.000000416 4 8 -0.000000071 0.000000199 0.000000039 5 7 0.000000304 -0.000000555 -0.000000085 6 7 -0.000000686 0.000000515 0.000001024 7 7 -0.000000224 0.000000132 0.000000483 8 7 0.000000173 -0.000000233 -0.000000104 9 7 -0.000000381 -0.000000471 -0.000000070 10 6 -0.000000409 0.000000052 0.000000416 11 6 -0.000000205 0.000001105 0.000001192 12 6 -0.000000181 -0.000000106 0.000000254 13 6 0.000000364 0.000000062 -0.000000015 14 6 0.000000062 -0.000000343 -0.000000252 15 6 0.000000536 0.000000136 -0.000000399 16 6 -0.000000137 0.000000012 -0.000000311 17 6 -0.000000224 -0.000000486 -0.000000386 18 6 -0.000000209 -0.000000366 -0.000000496 19 6 -0.000000470 -0.000000429 -0.000000177 20 6 -0.000000150 -0.000000422 -0.000000207 21 6 -0.000000359 -0.000000529 -0.000000330 22 6 -0.000000295 -0.000000682 -0.000000273 23 6 -0.000000356 -0.000000387 -0.000000195 24 6 -0.000000087 -0.000000230 -0.000000039 25 6 -0.000000137 -0.000000255 -0.000000161 26 6 0.000000186 0.000000352 0.000000142 27 6 0.000000348 0.000000553 0.000000149 28 6 0.000000591 0.000000602 0.000000169 29 6 0.000000434 0.000000658 0.000000318 30 6 0.000000357 0.000000446 0.000000080 31 6 0.000000259 0.000000222 0.000000072 32 1 -0.000000435 0.000000243 0.000000808 33 1 -0.000000174 0.000000215 0.000000540 34 1 0.000000020 0.000000071 0.000000085 35 1 0.000000130 -0.000000086 -0.000000292 36 1 -0.000000291 -0.000000763 -0.000000548 37 1 -0.000000510 -0.000000724 -0.000000407 38 1 -0.000000556 -0.000000770 -0.000000322 39 1 -0.000000104 -0.000000112 -0.000000062 40 1 0.000000005 -0.000000077 -0.000000198 41 1 0.000000369 0.000000516 0.000000213 42 1 0.000000579 0.000000767 0.000000276 43 1 0.000000366 0.000000409 0.000000091 44 1 -0.000000113 -0.000000019 0.000000126 45 1 -0.000000211 -0.000000068 0.000000145 46 1 0.000000366 0.000000145 -0.000000354 47 1 0.000000374 -0.000000029 -0.000000551 48 1 0.000000479 0.000000233 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 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 0.000000395 RMS 0.000000071 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= -5.28D-11 DEPred=-6.01D-11 R= 8.77D-01 Trust test= 8.77D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.24657927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94876 0.05124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 -0.00000 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2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 0.00000 0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 -0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 A85 3.14338 -0.00000 -0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11274 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00001 0.00001 1.23099 D6 -0.87997 -0.00000 0.00000 0.00001 0.00001 -0.87996 D7 -2.97663 0.00000 0.00000 0.00001 0.00001 -2.97662 D8 0.00205 -0.00000 -0.00000 -0.00001 -0.00001 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00325 0.00000 0.00000 0.00001 0.00001 -0.00324 D11 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D12 -3.11145 0.00000 -0.00000 0.00000 0.00000 -3.11145 D13 0.03729 -0.00000 -0.00000 -0.00001 -0.00001 0.03728 D14 -1.57843 -0.00000 -0.00000 0.00000 0.00000 -1.57842 D15 2.56202 -0.00000 -0.00000 0.00000 0.00000 2.56202 D16 0.52063 -0.00000 -0.00000 0.00000 0.00000 0.52063 D17 1.52650 0.00000 0.00000 0.00001 0.00001 1.52651 D18 -0.61624 0.00000 0.00000 0.00001 0.00002 -0.61623 D19 -2.65763 0.00000 0.00000 0.00002 0.00002 -2.65762 D20 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D21 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D22 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00285 -0.00000 -0.00000 -0.00001 -0.00001 0.00284 D25 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D26 -0.00638 0.00000 -0.00000 0.00000 0.00000 -0.00637 D27 -3.12037 0.00000 -0.00000 0.00000 0.00000 -3.12036 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01218 D29 3.14025 -0.00000 -0.00000 -0.00000 -0.00001 3.14024 D30 0.90251 0.00000 0.00000 0.00001 0.00001 0.90252 D31 3.02018 0.00000 0.00000 0.00001 0.00001 3.02019 D32 -1.14489 -0.00000 0.00000 0.00001 0.00001 -1.14488 D33 3.03230 0.00000 0.00000 0.00001 0.00001 3.03231 D34 -1.13320 0.00000 0.00000 0.00001 0.00001 -1.13320 D35 0.98490 -0.00000 0.00000 0.00001 0.00001 0.98491 D36 -1.16025 0.00000 0.00000 0.00001 0.00001 -1.16024 D37 0.95743 0.00000 0.00000 0.00001 0.00001 0.95743 D38 3.07553 -0.00000 0.00000 0.00001 0.00001 3.07554 D39 -1.04444 -0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08536 -0.00000 0.00000 0.00000 0.00000 1.08537 D41 -3.13282 -0.00000 0.00000 0.00000 0.00000 -3.13281 D42 3.12509 -0.00000 0.00000 0.00000 0.00000 3.12510 D43 -1.02829 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0.00000 0.00000 -1.11212 D62 0.98040 -0.00000 0.00000 0.00000 0.00000 0.98040 D63 2.38022 -0.00000 -0.00000 -0.00002 -0.00002 2.38021 D64 -0.79136 -0.00000 -0.00000 -0.00002 -0.00002 -0.79138 D65 -1.75134 -0.00000 -0.00000 -0.00002 -0.00002 -1.75136 D66 1.36026 -0.00000 -0.00000 -0.00002 -0.00002 1.36024 D67 0.31943 0.00000 -0.00000 -0.00002 -0.00002 0.31941 D68 -2.85215 -0.00000 -0.00000 -0.00002 -0.00002 -2.85217 D69 -0.01223 0.00000 -0.00000 0.00000 0.00000 -0.01223 D70 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13919 D71 3.10550 -0.00000 -0.00000 -0.00000 -0.00000 3.10549 D72 -0.02147 0.00000 -0.00000 0.00000 0.00000 -0.02147 D73 2.84657 0.00000 -0.00000 0.00001 0.00000 2.84657 D74 -0.29805 0.00000 -0.00000 0.00000 -0.00000 -0.29805 D75 -0.31038 0.00000 -0.00000 0.00000 -0.00000 -0.31038 D76 2.82819 -0.00000 -0.00000 0.00000 -0.00000 2.82819 D77 3.12714 -0.00000 -0.00000 -0.00000 -0.00000 3.12713 D78 -0.03324 -0.00000 -0.00000 -0.00000 -0.00000 -0.03324 D79 -0.01146 -0.00000 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0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000026 0.000004 NO Predicted change in Energy=-1.624094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928259 6.666798 2 9 0 -2.010744 10.807677 2.820755 3 9 0 2.349023 9.406360 -0.071944 4 8 0 1.087314 8.425776 4.448301 5 7 0 1.127525 11.186782 5.096721 6 7 0 2.119158 10.907687 5.972503 7 7 0 2.735327 12.582004 4.589402 8 7 0 -0.487347 7.382552 6.488941 9 7 0 3.761466 4.252714 11.999753 10 6 0 3.055875 11.767515 5.628254 11 6 0 1.517469 12.184099 4.282641 12 6 0 -0.104807 10.428552 5.106726 13 6 0 -0.056365 9.192572 4.169301 14 6 0 -1.346832 8.332253 4.367485 15 6 0 -1.354417 7.107839 3.441630 16 6 0 -1.471171 7.876925 5.798362 17 6 0 -2.190562 7.235642 8.031528 18 6 0 -0.870979 7.018647 7.765212 19 6 0 2.981969 4.723790 11.286246 20 6 0 0.123612 6.437370 8.684354 21 6 0 -0.112472 6.380347 10.061755 22 6 0 0.818389 5.817819 10.916927 23 6 0 2.013412 5.306408 10.402799 24 6 0 2.264307 5.366673 9.029857 25 6 0 1.324672 5.928378 8.182149 26 6 0 0.058723 9.653789 2.719806 27 6 0 1.168863 9.310351 1.952778 28 6 0 1.266864 9.753457 0.645391 29 6 0 0.295531 10.538314 0.050610 30 6 0 -0.817123 10.888803 0.804693 31 6 0 -0.912045 10.444208 2.109789 32 1 0 4.002396 11.814566 6.147863 33 1 0 0.888622 12.583480 3.500063 34 1 0 0.945321 8.005934 5.317359 35 1 0 -2.208102 8.961260 4.132523 36 1 0 -2.740506 7.011545 8.932607 37 1 0 -1.024842 6.794613 10.475516 38 1 0 0.629626 5.779447 11.983392 39 1 0 3.192163 4.971417 8.633055 40 1 0 1.514414 5.970811 7.116916 41 1 0 1.950858 8.701019 2.384544 42 1 0 0.412449 10.864228 -0.975667 43 1 0 -1.611960 11.500798 0.395481 44 1 0 -0.927143 11.085599 4.823356 45 1 0 -0.254339 10.104960 6.136242 46 1 0 -0.464704 6.500674 3.615419 47 1 0 -2.238541 6.494275 3.627269 48 1 0 -1.365810 7.414822 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468527 3.895186 5.601523 2.836409 0.000000 6 N 5.941234 5.196115 6.232348 3.089948 1.352118 7 N 7.652984 5.366706 5.653504 4.473264 2.188389 8 N 2.551934 5.244788 7.428729 2.780662 4.360992 9 N 9.344258 12.670435 13.201551 9.032716 10.132659 10 C 7.223339 5.871453 6.210230 4.053978 2.082861 11 C 6.630895 4.059549 5.231609 3.786485 1.345149 12 C 4.113025 3.000332 5.821064 2.421938 1.446947 13 C 4.043264 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993472 5.875507 2.437282 3.847410 15 C 3.701015 3.808550 5.598560 2.951677 5.053429 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320120 9.538664 5.000040 5.935848 18 C 2.540900 6.332729 8.802875 4.100831 5.337434 19 C 8.190256 11.558780 12.301853 8.003244 9.138897 20 C 3.985957 7.618192 9.510001 4.777722 6.036212 21 C 4.702077 8.696940 10.858526 6.093778 7.020753 22 C 6.074454 9.922231 11.660864 6.979748 7.924400 23 C 6.760553 10.195351 11.253555 6.785585 7.969821 24 C 6.291627 9.296963 9.958365 5.633301 7.115862 25 C 4.977300 7.979793 9.015305 4.498329 6.099962 26 C 5.268111 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032009 4.678480 29 C 7.827866 3.614576 2.348014 4.942613 5.155188 30 C 6.912364 2.344316 3.604249 4.792626 4.721435 31 C 5.598890 1.358205 4.058528 3.679693 3.692293 32 H 8.002585 6.945597 6.871616 4.782271 3.124723 33 H 6.827763 3.467168 4.998610 4.269091 2.134750 34 H 4.145756 4.777144 5.742487 0.975546 3.193692 35 H 2.841846 2.273530 6.216353 3.353538 4.124201 36 H 2.455347 7.231729 10.616986 6.063106 6.863547 37 H 4.426094 8.698968 11.377746 6.591602 7.270162 38 H 6.772663 10.780008 12.705982 7.999384 8.770029 39 H 7.115433 9.742432 9.805948 5.820236 7.443059 40 H 4.917231 7.367428 8.011197 3.651133 5.606890 41 H 6.571764 4.508057 2.586576 2.254010 3.769987 42 H 8.859714 4.504208 2.586969 5.985058 6.122849 43 H 7.344884 2.553703 4.504946 5.759096 5.450233 44 H 4.190022 2.293870 6.125119 3.357583 2.075242 45 H 3.523566 3.817227 6.768095 2.732916 2.039728 46 H 4.200591 4.644567 5.473273 2.609305 5.166145 47 H 3.440319 4.394063 6.573444 3.932696 5.958969 48 H 4.593699 3.479812 4.883603 3.355285 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414426 6.405325 0.000000 9 N 9.127627 11.195684 7.630029 0.000000 10 C 1.317288 1.358439 5.702903 9.877555 0.000000 11 C 2.201566 1.317425 5.651717 11.291422 2.085883 12 C 2.434166 3.601575 3.366745 10.030098 3.471991 13 C 3.305459 4.411154 2.973659 10.014689 4.294754 14 C 4.606738 5.896919 2.478149 10.049321 5.724892 15 C 5.736714 6.928916 3.180154 10.371377 6.778243 16 C 4.701735 6.426039 1.299698 8.886655 5.971580 17 C 6.024715 8.043395 2.302629 7.750568 7.337486 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198835 10.327637 6.489939 1.156987 9.035065 20 C 5.596434 7.832382 2.467079 5.385032 6.807963 21 C 6.496073 8.747409 3.729604 4.825977 7.662632 22 C 7.214297 9.458669 4.874464 3.504821 8.268935 23 C 7.142341 9.340827 5.087480 2.591568 8.101167 24 C 6.330191 8.485311 4.253425 3.507516 7.291657 25 C 5.505203 7.692108 2.874890 4.829069 6.604163 26 C 4.049407 4.385664 4.434308 11.357787 4.680793 27 C 4.428626 4.484341 5.199635 11.543092 4.807036 28 C 5.516953 5.070729 6.545649 12.860900 5.664443 29 C 6.207324 5.543457 7.212755 13.939278 6.343544 30 C 5.943767 5.459931 6.686795 13.796032 6.248118 31 C 4.931893 4.901222 5.360138 12.569315 5.465814 32 H 2.097562 2.150169 6.317981 9.564741 1.080791 33 H 3.230396 2.144058 6.154375 12.243350 3.145152 34 H 3.198011 4.967339 1.952882 8.165276 4.324417 35 H 5.089134 6.144592 3.317533 10.940724 6.149937 36 H 6.896265 8.937460 3.344529 7.700270 8.193658 37 H 6.861432 9.070783 4.065385 5.629680 8.054685 38 H 8.040420 10.265469 5.831516 3.484193 9.062639 39 H 6.593116 8.630229 4.893831 3.489312 7.431981 40 H 5.103737 7.182397 2.528718 5.642978 6.180128 41 H 4.215585 4.531980 4.952704 10.747928 4.598491 42 H 7.154846 6.270289 8.285655 14.942876 7.170453 43 H 6.736186 6.136520 7.440091 14.699236 7.017245 44 H 3.260697 3.963288 4.084135 10.962301 4.120352 45 H 2.510910 4.179302 2.755031 9.206315 3.738938 46 H 5.626185 6.940564 3.005886 9.654579 6.647225 47 H 6.630828 7.919944 3.470573 10.541497 7.735751 48 H 6.094850 6.952459 4.187739 11.337933 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457209 2.975922 2.527141 1.506716 2.481796 17 C 7.231243 4.806195 4.827129 3.916586 4.667187 18 C 6.671947 4.391129 4.280201 3.673764 4.351440 19 C 10.336898 8.958737 8.936017 8.923496 9.275017 20 C 7.371758 5.364805 5.292375 4.938436 5.488193 21 C 8.350953 6.398464 6.529378 6.144778 6.774786 22 C 9.221279 7.474595 7.595038 7.342053 7.890836 23 C 9.219812 7.666264 7.631694 7.541352 7.940107 24 C 8.340931 6.828344 6.606665 6.600962 6.881505 25 C 7.374102 5.634998 5.353987 5.240917 5.571460 26 C 3.312532 2.514834 1.525451 2.537102 2.999976 27 C 3.715941 3.580502 2.535355 3.621630 3.665335 28 C 4.381828 4.716009 3.805715 4.764998 4.657184 29 C 4.702322 5.073128 4.347236 5.118542 5.097990 30 C 4.384545 4.384827 3.844026 4.417016 4.640885 31 C 3.694733 3.103790 2.557415 3.121952 3.619510 32 H 3.128972 4.458040 5.221408 6.626499 7.627085 33 H 1.080455 2.865655 3.583174 4.880840 5.917540 34 H 4.342241 2.648813 1.931196 2.502540 3.100601 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155235 5.767167 5.886474 4.952468 5.664040 37 H 8.594278 6.547968 6.815901 6.306826 7.048566 38 H 10.055318 8.333193 8.554533 8.271956 8.869203 39 H 8.587984 7.285967 6.949545 7.077625 7.224028 40 H 6.829207 5.151135 4.640638 4.617630 4.799036 41 H 3.990294 3.823664 2.730554 3.865592 3.818442 42 H 5.532896 6.119876 5.430001 6.168893 6.061748 43 H 5.036888 5.061329 4.689296 5.087906 5.351957 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177269 2.732129 4.177779 46 H 6.056032 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246040 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306996 6.776828 27 C 4.879857 7.248541 6.572461 10.556397 7.393286 28 C 6.129544 8.535116 7.920947 11.893988 8.770883 29 C 6.575779 8.987955 8.559432 12.933103 9.559751 30 C 5.868212 8.213346 7.964284 12.739837 9.098862 31 C 4.528701 6.855398 6.612107 11.493211 7.768671 32 H 6.751823 7.928901 7.026126 8.816085 7.098802 33 H 5.744777 7.656037 7.228765 11.259728 8.076929 34 H 2.467274 4.218273 3.204008 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821450 2.743445 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182567 5.870458 4.631784 2.673000 3.401125 40 H 3.779626 4.020344 2.684837 4.592614 2.146828 41 H 4.903424 7.154517 6.304342 9.804175 6.939059 42 H 7.639337 10.053450 9.635281 13.952130 10.629982 43 H 6.507181 8.765589 8.657463 13.625006 9.866911 44 H 3.397380 5.168245 5.019738 9.875360 6.133305 45 H 2.561051 3.946397 3.543884 8.121159 4.481845 46 H 2.769889 4.797998 4.201683 8.595259 5.103355 47 H 2.685930 4.466478 4.389506 9.436540 5.581856 48 H 3.436698 5.699857 5.407987 10.257093 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040457 9.082100 9.041511 7.941077 6.731902 27 C 8.716780 9.626867 9.388699 8.175428 7.089928 28 C 10.096948 11.008852 10.748981 9.515148 8.452059 29 C 10.847957 11.858891 11.725689 10.547456 9.403859 30 C 10.320654 11.430094 11.458565 10.375088 9.144395 31 C 8.965938 10.097700 10.184758 9.151935 7.891083 32 H 7.860117 8.297159 8.025999 7.273388 6.779066 33 H 9.084979 10.039370 10.093002 9.195294 8.148770 34 H 5.125501 6.013245 5.855763 4.742159 3.559097 35 H 6.797689 8.066536 8.396159 7.543698 6.170765 36 H 2.929155 4.245967 5.260104 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281450 9.077273 8.707452 7.441525 6.456925 42 H 11.924992 12.925356 12.764088 11.565596 10.443197 43 H 11.041030 12.202609 12.315040 11.278536 10.015382 44 H 7.088294 8.241844 8.554303 7.783709 6.553556 45 H 5.413180 6.510397 6.809721 6.096552 4.911501 46 H 6.457074 7.444772 7.323651 6.168436 4.938058 47 H 6.777593 7.933569 8.086899 7.122856 5.810651 48 H 7.837586 8.941636 8.944125 7.835853 6.553248 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654475 5.647897 6.481397 7.248874 7.254947 33 H 3.143346 3.631254 4.037481 4.053787 3.611995 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308628 8.323802 9.604949 10.027237 9.208448 37 H 8.336668 9.153051 10.518461 11.155149 10.503826 38 H 10.057360 10.647595 12.031172 12.851060 12.375860 39 H 8.167592 8.218648 9.506705 10.631988 10.600616 40 H 5.917595 6.159565 7.500021 8.501790 8.334678 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973030 4.903434 4.957172 4.024983 45 H 3.460289 4.489796 5.708507 6.125771 5.418168 46 H 3.319372 3.650644 4.732863 5.439518 5.223032 47 H 4.010417 4.727008 5.639302 5.963913 5.412878 48 H 2.673591 3.195735 3.931867 4.243829 3.859676 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953900 4.925414 0.000000 35 H 2.823180 7.125534 4.807304 3.501508 0.000000 36 H 7.853489 8.734446 8.586592 5.257770 5.208229 37 H 9.127851 8.318752 9.264409 5.652913 6.806469 38 H 11.028363 9.047190 10.877905 7.035120 8.933800 39 H 9.452457 7.325390 9.465590 5.024981 8.083099 40 H 7.139348 6.424841 7.563109 2.775608 5.630853 41 H 3.363095 5.297694 4.176869 3.177365 4.518860 42 H 3.383894 8.033402 4.818167 6.932241 6.048320 43 H 2.131928 8.044212 4.130803 6.555809 4.557425 44 H 2.788379 5.156169 2.700325 3.637925 2.575057 45 H 4.093897 4.587231 3.794583 2.552579 3.023264 46 H 4.244820 7.389568 6.232602 2.674057 3.059627 47 H 4.434446 8.579522 6.846441 3.908771 2.518378 48 H 3.076385 7.890698 5.746282 3.772775 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280797 4.949933 4.294680 0.000000 40 H 4.741752 4.290300 4.949956 2.472308 0.000000 41 H 8.230452 8.829100 10.120234 7.382049 5.480863 42 H 11.088652 12.237531 13.922622 11.609460 9.521016 43 H 9.711310 11.140018 13.116336 11.557250 9.248386 44 H 6.064004 7.097113 9.046817 8.298536 6.114137 45 H 4.854884 5.511930 7.326706 6.668261 4.602324 46 H 5.806268 6.889201 8.469989 6.394370 4.056864 47 H 5.354078 6.961448 8.863530 7.541188 5.151342 48 H 6.693223 8.111948 9.929906 8.103387 5.716821 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955853 4.499716 0.000000 45 H 4.572656 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394378 6.056851 4.763875 4.403371 47 H 4.895421 6.878318 5.991856 4.922464 4.823800 48 H 3.557343 5.139908 4.555423 4.423388 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937885876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000025 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1504. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000104 -0.000000504 -0.000000516 2 9 0.000000191 0.000000087 0.000000036 3 9 0.000000598 0.000000841 0.000000351 4 8 0.000000099 0.000000172 0.000000121 5 7 -0.000000364 0.000000246 0.000000910 6 7 -0.000000300 0.000000012 -0.000000073 7 7 -0.000000159 0.000000545 0.000001066 8 7 -0.000000029 -0.000000194 -0.000000106 9 7 -0.000000401 -0.000000428 -0.000000062 10 6 -0.000000270 0.000000254 0.000000912 11 6 -0.000000185 -0.000000260 0.000000216 12 6 -0.000000098 0.000000176 0.000000247 13 6 0.000000132 0.000000173 -0.000000092 14 6 0.000000165 0.000000138 -0.000000256 15 6 0.000000434 0.000000082 -0.000000343 16 6 0.000000035 -0.000000359 -0.000000353 17 6 -0.000000172 -0.000000690 -0.000000456 18 6 -0.000000090 -0.000000322 -0.000000355 19 6 -0.000000284 -0.000000482 -0.000000077 20 6 -0.000000222 -0.000000440 -0.000000245 21 6 -0.000000398 -0.000000594 -0.000000414 22 6 -0.000000450 -0.000000612 -0.000000233 23 6 -0.000000329 -0.000000418 -0.000000200 24 6 -0.000000106 -0.000000238 -0.000000155 25 6 -0.000000249 -0.000000160 -0.000000169 26 6 0.000000188 0.000000310 0.000000073 27 6 0.000000281 0.000000494 0.000000227 28 6 0.000000522 0.000000619 0.000000251 29 6 0.000000507 0.000000661 0.000000239 30 6 0.000000333 0.000000461 0.000000149 31 6 0.000000215 0.000000221 0.000000179 32 1 -0.000000380 0.000000281 0.000000858 33 1 -0.000000186 0.000000303 0.000000454 34 1 0.000000094 0.000000069 0.000000042 35 1 0.000000139 -0.000000053 -0.000000308 36 1 -0.000000277 -0.000000694 -0.000000557 37 1 -0.000000463 -0.000000742 -0.000000402 38 1 -0.000000542 -0.000000774 -0.000000285 39 1 -0.000000046 -0.000000056 -0.000000040 40 1 0.000000038 -0.000000043 -0.000000153 41 1 0.000000353 0.000000498 0.000000190 42 1 0.000000587 0.000000783 0.000000262 43 1 0.000000362 0.000000441 0.000000110 44 1 -0.000000209 -0.000000025 0.000000088 45 1 -0.000000231 -0.000000156 0.000000074 46 1 0.000000402 0.000000151 -0.000000340 47 1 0.000000386 -0.000000028 -0.000000548 48 1 0.000000480 0.000000255 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 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 0.000000409 RMS 0.000000094 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= 9.09D-12 DEPred=-1.62D-11 R=-5.60D-01 Trust test=-5.60D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.92502702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95470 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86848 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20811 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 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2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09356 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 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 0.000515 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-7.875892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973931 7.928198 6.666777 2 9 0 -2.010732 10.807717 2.820773 3 9 0 2.348988 9.406325 -0.071961 4 8 0 1.087293 8.425750 4.448285 5 7 0 1.127559 11.186739 5.096736 6 7 0 2.119183 10.907613 5.972519 7 7 0 2.735407 12.581909 4.589419 8 7 0 -0.487363 7.382563 6.488939 9 7 0 3.761516 4.252846 11.999770 10 6 0 3.055925 11.767415 5.628276 11 6 0 1.517542 12.184034 4.282647 12 6 0 -0.104792 10.428541 5.106730 13 6 0 -0.056377 9.192565 4.169298 14 6 0 -1.346856 8.332268 4.367485 15 6 0 -1.354474 7.107864 3.441615 16 6 0 -1.471192 7.876919 5.798356 17 6 0 -2.190590 7.235584 8.031505 18 6 0 -0.870997 7.018630 7.765202 19 6 0 2.982008 4.723895 11.286258 20 6 0 0.123606 6.437378 8.684349 21 6 0 -0.112528 6.380254 10.061738 22 6 0 0.818347 5.817758 10.916914 23 6 0 2.013435 5.306478 10.402806 24 6 0 2.264378 5.366842 9.029876 25 6 0 1.324728 5.928515 8.182164 26 6 0 0.058711 9.653787 2.719805 27 6 0 1.168839 9.310330 1.952769 28 6 0 1.266840 9.753442 0.645383 29 6 0 0.295521 10.538323 0.050613 30 6 0 -0.817120 10.888832 0.804705 31 6 0 -0.912044 10.444230 2.109798 32 1 0 4.002444 11.814441 6.147891 33 1 0 0.888712 12.583432 3.500064 34 1 0 0.945304 8.005918 5.317348 35 1 0 -2.208117 8.961294 4.132541 36 1 0 -2.740538 7.011468 8.932577 37 1 0 -1.024950 6.794416 10.475489 38 1 0 0.629544 5.779309 11.983370 39 1 0 3.192283 4.971689 8.633088 40 1 0 1.514512 5.971024 7.116940 41 1 0 1.950824 8.700980 2.384526 42 1 0 0.412441 10.864241 -0.975663 43 1 0 -1.611947 11.500847 0.395502 44 1 0 -0.927112 11.085610 4.823361 45 1 0 -0.254338 10.104945 6.136243 46 1 0 -0.464765 6.500687 3.615383 47 1 0 -2.238601 6.494308 3.627263 48 1 0 -1.365882 7.414857 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900115 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654332 4.233240 4.794375 0.000000 5 N 5.468577 3.895194 5.601535 2.836401 0.000000 6 N 5.941273 5.196122 6.232368 3.089940 1.352119 7 N 7.653038 5.366722 5.653505 4.473238 2.188389 8 N 2.551933 5.244785 7.428722 2.780656 4.360958 9 N 9.344264 12.670405 13.201525 9.032691 10.132545 10 C 7.223382 5.871466 6.210251 4.053963 2.082862 11 C 6.630953 4.059562 5.231595 3.786456 1.345148 12 C 4.113079 3.000331 5.821066 2.421939 1.446946 13 C 4.043285 2.871714 4.880548 1.404927 2.497714 14 C 2.845591 2.993476 5.875504 2.437283 3.847407 15 C 3.700980 3.808547 5.598551 2.951683 5.053428 16 C 1.736378 4.212681 7.168925 2.944444 4.266226 17 C 1.719250 6.320143 9.538660 5.000047 5.935874 18 C 2.540902 6.332737 8.802870 4.100832 5.337421 19 C 8.190261 11.558754 12.301830 8.003221 9.138792 20 C 3.985960 7.618188 9.509992 4.777714 6.036167 21 C 4.702076 8.696964 10.858546 6.093806 7.020780 22 C 6.074455 9.922242 11.660877 6.979764 7.924395 23 C 6.760558 10.195331 11.253536 6.785566 7.969731 24 C 6.291635 9.296916 9.958315 5.633243 7.115697 25 C 4.977309 7.979750 9.015256 4.498267 6.099808 26 C 5.268128 2.371570 3.619470 2.356629 3.023603 27 C 6.426096 3.620120 2.345527 2.648912 3.661577 28 C 7.587677 4.072628 1.343918 4.032005 4.678491 29 C 7.827880 3.614576 2.348014 4.942610 5.155200 30 C 6.912386 2.344316 3.604249 4.792624 4.721446 31 C 5.598915 1.358205 4.058528 3.679692 3.692302 32 H 8.002621 6.945610 6.871645 4.782259 3.124725 33 H 6.827832 3.467185 4.998577 4.269061 2.134751 34 H 4.145770 4.777145 5.742484 0.975546 3.193667 35 H 2.841850 2.273538 6.216357 3.353540 4.124198 36 H 2.455344 7.231754 10.616982 6.063114 6.863580 37 H 4.426091 8.699025 11.377796 6.591662 7.270267 38 H 6.772660 10.780034 12.706013 7.999418 8.770066 39 H 7.115442 9.742360 9.805867 5.820145 7.442829 40 H 4.917245 7.367360 8.011114 3.651016 5.606660 41 H 6.571763 4.508057 2.586577 2.254005 3.769993 42 H 8.859727 4.504208 2.586969 5.985055 6.122861 43 H 7.344910 2.553702 4.504947 5.759094 5.450243 44 H 4.190096 2.293865 6.125113 3.357583 2.075243 45 H 3.523618 3.817218 6.768100 2.732924 2.039728 46 H 4.200561 4.644559 5.473248 2.609306 5.166138 47 H 3.440261 4.394070 6.573438 3.932699 5.958968 48 H 4.593666 3.479805 4.883604 3.355301 5.267491 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414380 6.405281 0.000000 9 N 9.127482 11.195512 7.630030 0.000000 10 C 1.317289 1.358439 5.702855 9.877375 0.000000 11 C 2.201565 1.317425 5.651680 11.291286 2.085884 12 C 2.434166 3.601574 3.366726 10.030032 3.471992 13 C 3.305458 4.411146 2.973649 10.014660 4.294751 14 C 4.606730 5.896913 2.478151 10.049324 5.724885 15 C 5.736711 6.928907 3.180177 10.371427 6.778239 16 C 4.701726 6.426036 1.299697 8.886656 5.971573 17 C 6.024729 8.043419 2.302627 7.750575 7.337501 18 C 5.222937 7.351314 1.381474 6.858666 6.522126 19 C 8.198699 10.327481 6.489940 1.156987 9.034899 20 C 5.596369 7.832319 2.467080 5.385034 6.807891 21 C 6.496093 8.747430 3.729614 4.825976 7.662649 22 C 7.214280 9.458650 4.874470 3.504821 8.268910 23 C 7.142222 9.340696 5.087482 2.591568 8.101026 24 C 6.329981 8.485088 4.253419 3.507517 7.291417 25 C 5.505007 7.691910 2.874881 4.829070 6.603948 26 C 4.049416 4.385665 4.434302 11.357759 4.680803 27 C 4.428640 4.484338 5.199628 11.543065 4.807049 28 C 5.516971 5.070733 6.545643 12.860873 5.664462 29 C 6.207342 5.543469 7.212751 13.939250 6.343566 30 C 5.943780 5.459946 6.686791 13.796003 6.248138 31 C 4.931903 4.901233 5.360134 12.569286 5.465829 32 H 2.097562 2.150169 6.317929 9.564531 1.080792 33 H 3.230397 2.144057 6.154348 12.243229 3.145153 34 H 3.197979 4.967297 1.952878 8.165253 4.324379 35 H 5.089126 6.144593 3.317529 10.940717 6.149933 36 H 6.896287 8.937494 3.344529 7.700284 8.193682 37 H 6.861538 9.070898 4.065403 5.629677 8.054796 38 H 8.040451 10.265503 5.831525 3.484194 9.062669 39 H 6.592826 8.629915 4.893821 3.489314 7.431647 40 H 5.103453 7.182113 2.528702 5.642977 6.179824 41 H 4.215598 4.531968 4.952694 10.747902 4.598498 42 H 7.154864 6.270303 8.285651 14.942848 7.170477 43 H 6.736198 6.136539 7.440089 14.699205 7.017265 44 H 3.260699 3.963292 4.084126 10.962241 4.120356 45 H 2.510912 4.179305 2.755007 9.206253 3.738941 46 H 5.626177 6.940541 3.005918 9.654646 6.647212 47 H 6.630820 7.919936 3.470594 10.541557 7.735743 48 H 6.094858 6.952460 4.187761 11.337985 6.996749 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382152 1.552018 0.000000 14 C 4.800841 2.546285 1.563562 0.000000 15 C 5.892649 3.919338 2.561359 1.535076 0.000000 16 C 5.457210 2.975932 2.527144 1.506716 2.481793 17 C 7.231274 4.806228 4.827140 3.916585 4.667171 18 C 6.671934 4.391131 4.280201 3.673767 4.351450 19 C 10.336774 8.958677 8.935990 8.923499 9.275064 20 C 7.371708 5.364783 5.292366 4.938439 5.488217 21 C 8.350980 6.398499 6.529402 6.144789 6.774797 22 C 9.221271 7.474606 7.595050 7.342063 7.890857 23 C 9.219708 7.666213 7.631671 7.541356 7.940150 24 C 8.340746 6.828238 6.606609 6.600958 6.881563 25 C 7.373935 5.634896 5.353930 5.240912 5.571516 26 C 3.312523 2.514834 1.525452 2.537102 2.999972 27 C 3.715925 3.580504 2.535355 3.621627 3.665328 28 C 4.381816 4.716010 3.805714 4.764996 4.657176 29 C 4.702320 5.073128 4.347237 5.118542 5.097983 30 C 4.384549 4.384826 3.844026 4.417018 4.640880 31 C 3.694736 3.103789 2.557415 3.121954 3.619506 32 H 3.128974 4.458041 5.221407 6.626492 7.627082 33 H 1.080455 2.865656 3.583161 4.880838 5.917529 34 H 4.342201 2.648804 1.931195 2.502548 3.100622 35 H 4.928399 2.743326 2.164446 1.092082 2.154365 36 H 8.155276 5.767204 5.886487 4.952466 5.664020 37 H 8.594390 6.548063 6.815959 6.306847 7.048562 38 H 10.055356 8.333234 8.554562 8.271968 8.869215 39 H 8.587724 7.285817 6.949460 7.077615 7.224101 40 H 6.828962 5.150975 4.640540 4.617619 4.799115 41 H 3.990271 3.823666 2.730553 3.865588 3.818435 42 H 5.532895 6.119876 5.430002 6.168894 6.061741 43 H 5.036898 5.061326 4.689296 5.087909 5.351953 44 H 2.734088 1.090067 2.183941 2.822216 4.232532 45 H 3.301209 1.089483 2.177269 2.732121 4.177777 46 H 6.056006 4.216839 2.778455 2.167587 1.091074 47 H 6.849169 4.713826 3.512335 2.172840 1.092061 48 H 5.884242 4.246042 2.832841 2.175939 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607403 5.701692 0.000000 20 C 3.597862 2.533543 1.473743 4.228052 0.000000 21 C 4.718304 3.028494 2.501375 3.717409 1.398650 22 C 5.973422 4.403353 3.772170 2.452423 2.418872 23 C 6.320660 5.197917 4.267126 1.434582 2.793471 24 C 5.540550 4.933121 3.762763 2.453494 2.418335 25 C 4.158844 3.753477 2.486648 3.719286 1.397794 26 C 3.869799 6.254696 5.767534 10.306970 6.776820 27 C 4.879854 7.248542 6.572458 10.556372 7.393276 28 C 6.129543 8.535117 7.920945 11.893963 8.770874 29 C 6.575782 8.987962 8.559433 12.933079 9.559744 30 C 5.868218 8.213359 7.964288 12.739811 9.098857 31 C 4.528708 6.855414 6.612111 11.493185 7.768665 32 H 6.751811 7.928909 7.026089 8.815892 7.098719 33 H 5.744786 7.656078 7.228762 11.259620 8.076892 34 H 2.467279 4.218280 3.204009 7.109692 3.804234 35 H 2.119875 4.263836 4.331058 9.801460 5.703160 36 H 3.490499 1.079167 2.204086 6.596994 2.931640 37 H 4.821464 2.743430 2.723900 4.582588 2.157507 38 H 6.860573 5.068642 4.645480 2.670945 3.401848 39 H 6.182561 5.870472 4.631786 2.673001 3.401125 40 H 3.779620 4.020363 2.684842 4.592612 2.146829 41 H 4.903417 7.154513 6.304335 9.804151 6.939048 42 H 7.639340 10.053457 9.635282 13.952105 10.629975 43 H 6.507188 8.765605 8.657468 13.624979 9.866906 44 H 3.397401 5.168293 5.019751 9.875306 6.133294 45 H 2.561055 3.946431 3.543884 8.121102 4.481823 46 H 2.769889 4.797987 4.201701 8.595322 5.103392 47 H 2.685922 4.466446 4.389510 9.436595 5.581879 48 H 3.436697 5.699842 5.407998 10.257141 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782341 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040480 9.082113 9.041490 7.941025 6.731851 27 C 8.716801 9.626879 9.388679 8.175375 7.089875 28 C 10.096969 11.008865 10.748962 9.515097 8.452010 29 C 10.847980 11.858903 11.725670 10.547407 9.403814 30 C 10.320678 11.430106 11.458545 10.375040 9.144351 31 C 8.965962 10.097712 10.184738 9.151886 7.891036 32 H 7.860126 8.297124 8.025836 7.273118 6.778831 33 H 9.085013 10.039371 10.092913 9.195132 8.148625 34 H 5.125527 6.013260 5.855745 4.742103 3.559035 35 H 6.797694 8.066537 8.396154 7.543686 6.170753 36 H 2.929142 4.245963 5.260116 5.269102 4.273440 37 H 1.084082 2.132243 3.383936 3.866192 3.395602 38 H 2.145804 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146301 40 H 3.389183 3.866256 3.389315 2.141649 1.082832 41 H 8.281471 9.077285 8.707431 7.441469 6.456869 42 H 11.925014 12.925368 12.764069 11.565548 10.443153 43 H 11.041052 12.202620 12.315020 11.278489 10.015340 44 H 7.088336 8.241861 8.554261 7.783616 6.553469 45 H 5.413219 6.510410 6.809672 6.096447 4.911396 46 H 6.457095 7.444806 7.323709 6.168514 4.938133 47 H 6.777585 7.933578 8.086948 7.122937 5.810728 48 H 7.837600 8.941660 8.944168 7.835910 6.553301 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654488 5.647915 6.481423 7.248901 7.254970 33 H 3.143330 3.631224 4.037453 4.053771 3.611992 34 H 3.201368 3.615502 4.998448 5.879949 5.637489 35 H 2.759326 4.034484 4.986291 5.041564 4.089593 36 H 7.308638 8.323804 9.604951 10.027245 9.208463 37 H 8.336724 9.153103 10.518513 11.155202 10.503880 38 H 10.057389 10.647625 12.031202 12.851089 12.375889 39 H 8.167511 8.218564 9.506624 10.631910 10.600541 40 H 5.917508 6.159474 7.499938 8.501714 8.334606 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400367 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164217 1.083401 44 H 2.728903 3.973025 4.903427 4.957165 4.024974 45 H 3.460288 4.489800 5.708509 6.125770 5.418164 46 H 3.319357 3.650621 4.732839 5.439497 5.223015 47 H 4.010416 4.727003 5.639298 5.963914 5.412882 48 H 2.673593 3.195738 3.931868 4.243827 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506602 0.000000 33 H 3.122778 4.159047 0.000000 34 H 4.436608 4.953863 4.925379 0.000000 35 H 2.823189 7.125529 4.807313 3.501511 0.000000 36 H 7.853506 8.734463 8.586643 5.257779 5.208228 37 H 9.127907 8.318861 9.264522 5.652969 6.806485 38 H 11.028391 9.047215 10.877948 7.035150 8.933805 39 H 9.452381 7.325013 9.465358 5.024896 8.083080 40 H 7.139273 6.424515 7.562894 2.775486 5.630837 41 H 3.363095 5.297707 4.176834 3.177361 4.518861 42 H 3.383894 8.033432 4.818151 6.932240 6.048329 43 H 2.131927 8.044235 4.130809 6.555809 4.557434 44 H 2.788372 5.156171 2.700334 3.637921 2.575058 45 H 4.093892 4.587233 3.794588 2.552576 3.023246 46 H 4.244806 7.389556 6.232574 2.674080 3.059627 47 H 4.434450 8.579513 6.846437 3.908786 2.518384 48 H 3.076381 7.890708 5.746272 3.772801 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317527 0.000000 38 H 4.709884 2.457946 0.000000 39 H 6.280824 4.949932 4.294680 0.000000 40 H 4.741783 4.290301 4.949956 2.472304 0.000000 41 H 8.230448 8.829150 10.120264 7.381961 5.480763 42 H 11.088659 12.237584 13.922651 11.609383 9.520944 43 H 9.711327 11.140072 13.116362 11.557177 9.248320 44 H 6.064058 7.097216 9.046863 8.298401 6.114002 45 H 4.854923 5.512033 7.326751 6.668114 4.602163 46 H 5.806255 6.889205 8.470013 6.394466 4.056968 47 H 5.354040 6.961409 8.863521 7.541296 5.151459 48 H 6.693203 8.111949 9.929922 8.103458 5.716892 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462834 5.955845 4.499706 0.000000 45 H 4.572662 7.183337 6.061992 1.771436 0.000000 46 H 3.491613 6.394356 6.056835 4.763874 4.403373 47 H 4.895414 6.878319 5.991862 4.922470 4.823794 48 H 3.557351 5.139905 4.555416 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306987 0.0724204 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4955003449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000003 -0.000031 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000000479 -0.000000503 2 9 0.000000180 0.000000033 0.000000144 3 9 0.000000384 0.000000952 0.000000543 4 8 -0.000000445 0.000000225 0.000000158 5 7 0.000001077 -0.000001230 -0.000000561 6 7 -0.000001188 0.000000873 0.000001569 7 7 -0.000000438 -0.000000006 0.000000200 8 7 0.000000510 -0.000000365 0.000000162 9 7 -0.000000310 -0.000000496 -0.000000009 10 6 -0.000000583 -0.000000289 0.000000154 11 6 0.000000053 0.000002218 0.000001572 12 6 -0.000000453 -0.000000293 0.000000386 13 6 0.000000891 0.000000043 -0.000000322 14 6 -0.000000175 -0.000000716 -0.000000258 15 6 0.000000975 0.000000209 -0.000000442 16 6 -0.000000361 0.000000306 -0.000000496 17 6 -0.000000338 -0.000000642 -0.000000187 18 6 -0.000000288 -0.000000215 -0.000000741 19 6 -0.000000494 -0.000000466 -0.000000187 20 6 -0.000000093 -0.000000529 0.000000008 21 6 -0.000000368 -0.000000334 -0.000000485 22 6 -0.000000070 -0.000000814 -0.000000196 23 6 -0.000000538 -0.000000252 -0.000000283 24 6 0.000000104 -0.000000320 0.000000081 25 6 -0.000000480 -0.000000288 -0.000000123 26 6 -0.000000036 0.000000454 0.000000184 27 6 0.000000260 0.000000706 0.000000066 28 6 0.000000854 0.000000475 -0.000000049 29 6 0.000000349 0.000000715 0.000000513 30 6 0.000000354 0.000000459 -0.000000073 31 6 0.000000292 0.000000049 0.000000227 32 1 -0.000000481 0.000000213 0.000000792 33 1 -0.000000237 0.000000056 0.000000568 34 1 -0.000000076 0.000000070 0.000000161 35 1 0.000000196 -0.000000113 -0.000000391 36 1 -0.000000241 -0.000000832 -0.000000493 37 1 -0.000000556 -0.000000645 -0.000000514 38 1 -0.000000511 -0.000000777 -0.000000381 39 1 -0.000000191 -0.000000114 -0.000000016 40 1 -0.000000070 -0.000000027 -0.000000301 41 1 0.000000379 0.000000495 0.000000150 42 1 0.000000580 0.000000767 0.000000231 43 1 0.000000420 0.000000382 0.000000039 44 1 -0.000000096 0.000000094 0.000000073 45 1 -0.000000074 -0.000000026 0.000000181 46 1 0.000000217 0.000000159 -0.000000388 47 1 0.000000248 -0.000000034 -0.000000518 48 1 0.000000463 0.000000350 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002218 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000185 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= 9.50D-11 DEPred=-7.88D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17302 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.93626344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34900 0.65100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95470 -0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.128710D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973919 7.928207 6.666777 2 9 0 -2.010738 10.807700 2.820769 3 9 0 2.349000 9.406350 -0.071957 4 8 0 1.087301 8.425759 4.448289 5 7 0 1.127544 11.186751 5.096736 6 7 0 2.119165 10.907638 5.972525 7 7 0 2.735378 12.581941 4.589428 8 7 0 -0.487355 7.382555 6.488936 9 7 0 3.761499 4.252809 11.999768 10 6 0 3.055900 11.767448 5.628284 11 6 0 1.517516 12.184056 4.282654 12 6 0 -0.104801 10.428541 5.106729 13 6 0 -0.056372 9.192566 4.169297 14 6 0 -1.346846 8.332257 4.367481 15 6 0 -1.354448 7.107852 3.441613 16 6 0 -1.471183 7.876914 5.798353 17 6 0 -2.190579 7.235595 8.031507 18 6 0 -0.870989 7.018632 7.765201 19 6 0 2.981995 4.723865 11.286257 20 6 0 0.123610 6.437374 8.684348 21 6 0 -0.112491 6.380324 10.061745 22 6 0 0.818379 5.817819 10.916922 23 6 0 2.013427 5.306458 10.402804 24 6 0 2.264338 5.366749 9.029866 25 6 0 1.324694 5.928432 8.182153 26 6 0 0.058715 9.653789 2.719804 27 6 0 1.168847 9.310342 1.952770 28 6 0 1.266848 9.753456 0.645385 29 6 0 0.295522 10.538329 0.050613 30 6 0 -0.817124 10.888827 0.804703 31 6 0 -0.912046 10.444223 2.109796 32 1 0 4.002418 11.814483 6.147903 33 1 0 0.888684 12.583447 3.500069 34 1 0 0.945311 8.005923 5.317350 35 1 0 -2.208111 8.961275 4.132529 36 1 0 -2.740525 7.011481 8.932581 37 1 0 -1.024882 6.794551 10.475500 38 1 0 0.629602 5.779426 11.983385 39 1 0 3.192214 4.971533 8.633070 40 1 0 1.514450 5.970886 7.116923 41 1 0 1.950837 8.700999 2.384529 42 1 0 0.412441 10.864248 -0.975662 43 1 0 -1.611955 11.500834 0.395498 44 1 0 -0.927125 11.085603 4.823358 45 1 0 -0.254343 10.104946 6.136242 46 1 0 -0.464738 6.500679 3.615390 47 1 0 -2.238575 6.494292 3.627254 48 1 0 -1.365848 7.414845 2.394489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900099 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654327 4.233239 4.794379 0.000000 5 N 5.468559 3.895192 5.601533 2.836402 0.000000 6 N 5.941254 5.196119 6.232371 3.089945 1.352118 7 N 7.653018 5.366721 5.653510 4.473246 2.188389 8 N 2.551933 5.244784 7.428726 2.780657 4.360966 9 N 9.344260 12.670412 13.201541 9.032700 10.132577 10 C 7.223362 5.871464 6.210254 4.053969 2.082862 11 C 6.630934 4.059562 5.231601 3.786465 1.345149 12 C 4.113060 3.000328 5.821065 2.421939 1.446947 13 C 4.043277 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993474 5.875505 2.437282 3.847408 15 C 3.700993 3.808548 5.598554 2.951680 5.053428 16 C 1.736377 4.212675 7.168927 2.944443 4.266224 17 C 1.719250 6.320132 9.538663 5.000044 5.935862 18 C 2.540901 6.332730 8.802873 4.100831 5.337420 19 C 8.190257 11.558759 12.301844 8.003230 9.138821 20 C 3.985958 7.618185 9.509998 4.777716 6.036176 21 C 4.702076 8.696938 10.858531 6.093784 7.020737 22 C 6.074454 9.922223 11.660867 6.979748 7.924366 23 C 6.760554 10.195333 11.253548 6.785573 7.969755 24 C 6.291629 9.296940 9.958349 5.633276 7.115773 25 C 4.977303 7.979774 9.015290 4.498304 6.099884 26 C 5.268121 2.371569 3.619470 2.356631 3.023602 27 C 6.426093 3.620120 2.345527 2.648915 3.661575 28 C 7.587674 4.072628 1.343918 4.032009 4.678489 29 C 7.827874 3.614576 2.348014 4.942612 5.155198 30 C 6.912376 2.344316 3.604249 4.792625 4.721444 31 C 5.598905 1.358205 4.058528 3.679693 3.692301 32 H 8.002603 6.945608 6.871649 4.782264 3.124724 33 H 6.827811 3.467185 4.998583 4.269068 2.134751 34 H 4.145764 4.777143 5.742488 0.975546 3.193673 35 H 2.841849 2.273534 6.216354 3.353539 4.124201 36 H 2.455346 7.231743 10.616985 6.063111 6.863567 37 H 4.426092 8.698976 11.377760 6.591618 7.270176 38 H 6.772662 10.780003 12.705990 7.999390 8.770008 39 H 7.115436 9.742402 9.805922 5.820200 7.442946 40 H 4.917235 7.367405 8.011172 3.651090 5.606790 41 H 6.571764 4.508057 2.586576 2.254009 3.769992 42 H 8.859721 4.504208 2.586969 5.985058 6.122859 43 H 7.344899 2.553704 4.504947 5.759096 5.450242 44 H 4.190072 2.293863 6.125113 3.357583 2.075243 45 H 3.523599 3.817217 6.768099 2.732922 2.039727 46 H 4.200570 4.644563 5.473260 2.609307 5.166142 47 H 3.440283 4.394065 6.573438 3.932698 5.958968 48 H 4.593678 3.479808 4.883600 3.355291 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414389 6.405291 0.000000 9 N 9.127522 11.195557 7.630029 0.000000 10 C 1.317289 1.358439 5.702865 9.877422 0.000000 11 C 2.201565 1.317425 5.651690 11.291323 2.085883 12 C 2.434165 3.601575 3.366731 10.030051 3.471991 13 C 3.305460 4.411150 2.973652 10.014670 4.294753 14 C 4.606733 5.896916 2.478151 10.049323 5.724888 15 C 5.736713 6.928911 3.180171 10.371412 6.778241 16 C 4.701726 6.426036 1.299697 8.886656 5.971572 17 C 6.024716 8.043406 2.302628 7.750570 7.337488 18 C 5.222937 7.351314 1.381473 6.858665 6.522126 19 C 8.198736 10.327521 6.489939 1.156987 9.034942 20 C 5.596381 7.832331 2.467079 5.385032 6.807903 21 C 6.496044 8.747381 3.729606 4.825977 7.662597 22 C 7.214247 9.458616 4.874465 3.504820 8.268874 23 C 7.142252 9.340729 5.087481 2.591568 8.101061 24 C 6.330075 8.485184 4.253424 3.507517 7.291521 25 C 5.505100 7.692001 2.874888 4.829070 6.604047 26 C 4.049418 4.385668 4.434304 11.357769 4.680805 27 C 4.428644 4.484344 5.199631 11.543078 4.807052 28 C 5.516974 5.070738 6.545646 12.860887 5.664465 29 C 6.207343 5.543472 7.212752 13.939263 6.343567 30 C 5.943781 5.459949 6.686792 13.796014 6.248138 31 C 4.931903 4.901236 5.360134 12.569295 5.465829 32 H 2.097562 2.150169 6.317939 9.564585 1.080791 33 H 3.230397 2.144058 6.154355 12.243263 3.145152 34 H 3.197989 4.967308 1.952878 8.165261 4.324389 35 H 5.089129 6.144596 3.317530 10.940719 6.149936 36 H 6.896272 8.937478 3.344529 7.700274 8.193666 37 H 6.861435 9.070793 4.065388 5.629679 8.054687 38 H 8.040385 10.265432 5.831517 3.484193 9.062596 39 H 6.592971 8.630067 4.893830 3.489313 7.431809 40 H 5.103610 7.182266 2.528716 5.642978 6.179987 41 H 4.215603 4.531975 4.952699 10.747917 4.598503 42 H 7.154866 6.270306 8.285653 14.942861 7.170479 43 H 6.736198 6.136541 7.440089 14.699216 7.017265 44 H 3.260697 3.963292 4.084129 10.962259 4.120354 45 H 2.510908 4.179303 2.755013 9.206271 3.738937 46 H 5.626183 6.940551 3.005908 9.654626 6.647218 47 H 6.630823 7.919940 3.470592 10.541543 7.735746 48 H 6.094855 6.952459 4.187754 11.337969 6.996745 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382157 1.552018 0.000000 14 C 4.800846 2.546286 1.563563 0.000000 15 C 5.892655 3.919338 2.561358 1.535075 0.000000 16 C 5.457210 2.975928 2.527143 1.506716 2.481795 17 C 7.231261 4.806215 4.827136 3.916586 4.667179 18 C 6.671933 4.391127 4.280200 3.673766 4.351448 19 C 10.336808 8.958694 8.935999 8.923498 9.275051 20 C 7.371719 5.364788 5.292368 4.938438 5.488211 21 C 8.350936 6.398462 6.529380 6.144781 6.774799 22 C 9.221241 7.474581 7.595035 7.342056 7.890856 23 C 9.219735 7.666227 7.631678 7.541355 7.940137 24 C 8.340829 6.828291 6.606640 6.600964 6.881542 25 C 7.374016 5.634951 5.353964 5.240919 5.571495 26 C 3.312529 2.514834 1.525451 2.537102 2.999973 27 C 3.715933 3.580503 2.535355 3.621628 3.665329 28 C 4.381823 4.716010 3.805715 4.764997 4.657178 29 C 4.702325 5.073127 4.347236 5.118541 5.097985 30 C 4.384553 4.384825 3.844026 4.417016 4.640882 31 C 3.694740 3.103788 2.557414 3.121953 3.619507 32 H 3.128973 4.458040 5.221409 6.626494 7.627083 33 H 1.080455 2.865656 3.583165 4.880841 5.917533 34 H 4.342213 2.648807 1.931196 2.502545 3.100615 35 H 4.928403 2.743328 2.164446 1.092082 2.154364 36 H 8.155261 5.767191 5.886483 4.952467 5.664029 37 H 8.594294 6.547987 6.815914 6.306830 7.048569 38 H 10.055294 8.333188 8.554534 8.271958 8.869218 39 H 8.587853 7.285899 6.949511 7.077626 7.224072 40 H 6.829097 5.151072 4.640603 4.617632 4.799080 41 H 3.990280 3.823666 2.730554 3.865589 3.818436 42 H 5.532899 6.119874 5.430001 6.168893 6.061744 43 H 5.036900 5.061326 4.689296 5.087907 5.351955 44 H 2.734087 1.090068 2.183941 2.822216 4.232532 45 H 3.301208 1.089483 2.177269 2.732124 4.177777 46 H 6.056018 4.216842 2.778459 2.167587 1.091074 47 H 6.849174 4.713826 3.512335 2.172840 1.092061 48 H 5.884244 4.246039 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738837 6.607398 5.701691 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540553 4.933112 3.762761 2.453494 2.418334 25 C 4.158848 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767533 10.306980 6.776822 27 C 4.879855 7.248542 6.572459 10.556384 7.393281 28 C 6.129543 8.535117 7.920946 11.893976 8.770879 29 C 6.575780 8.987959 8.559432 12.933090 9.559747 30 C 5.868215 8.213353 7.964285 12.739820 9.098858 31 C 4.528704 6.855407 6.612107 11.493193 7.768665 32 H 6.751810 7.928896 7.026090 8.815941 7.098733 33 H 5.744783 7.656064 7.228760 11.259649 8.076899 34 H 2.467276 4.218277 3.204007 7.109700 3.804236 35 H 2.119875 4.263837 4.331058 9.801462 5.703162 36 H 3.490500 1.079167 2.204085 6.596985 2.931635 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870461 4.631785 2.673000 3.401125 40 H 3.779626 4.020348 2.684839 4.592613 2.146828 41 H 4.903421 7.154516 6.304339 9.804165 6.939055 42 H 7.639338 10.053454 9.635281 13.952117 10.629978 43 H 6.507184 8.765597 8.657464 13.624988 9.866906 44 H 3.397396 5.168278 5.019745 9.875322 6.133296 45 H 2.561053 3.946418 3.543881 8.121119 4.481827 46 H 2.769889 4.797991 4.201696 8.595303 5.103381 47 H 2.685927 4.466462 4.389514 9.436583 5.581878 48 H 3.436698 5.699849 5.407996 10.257126 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040459 9.082098 9.041497 7.941055 6.731883 27 C 8.716784 9.626867 9.388689 8.175409 7.089910 28 C 10.096952 11.008853 10.748972 9.515130 8.452043 29 C 10.847960 11.858889 11.725678 10.547438 9.403844 30 C 10.320656 11.430090 11.458551 10.375068 9.144379 31 C 8.965939 10.097696 10.184744 9.151914 7.891065 32 H 7.860072 8.297086 8.025875 7.273232 6.778937 33 H 9.084971 10.039342 10.092937 9.195205 8.148696 34 H 5.125505 6.013245 5.855751 4.742135 3.559072 35 H 6.797686 8.066532 8.396155 7.543694 6.170762 36 H 2.929152 4.245967 5.260107 5.269086 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281456 9.077275 8.707443 7.441506 6.456906 42 H 11.924995 12.925355 12.764078 11.565579 10.443183 43 H 11.041030 12.202604 12.315026 11.278517 10.015366 44 H 7.088299 8.241836 8.554273 7.783665 6.553519 45 H 5.413179 6.510383 6.809686 6.096500 4.911454 46 H 6.457094 7.444801 7.323692 6.168485 4.938103 47 H 6.777603 7.933590 8.086937 7.122907 5.810697 48 H 7.837599 8.941655 8.944155 7.835890 6.553281 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654489 5.647918 6.481426 7.248902 7.254971 33 H 3.143335 3.631231 4.037459 4.053775 3.611996 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759324 4.034482 4.986288 5.041559 4.089588 36 H 7.308634 8.323804 9.604951 10.027242 9.208457 37 H 8.336681 9.153064 10.518474 11.155160 10.503836 38 H 10.057362 10.647600 12.031178 12.851062 12.375860 39 H 8.167561 8.218618 9.506678 10.631961 10.600589 40 H 5.917566 6.159536 7.499996 8.501767 8.334656 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728903 3.973025 4.903427 4.957164 4.024973 45 H 3.460288 4.489800 5.708509 6.125769 5.418163 46 H 3.319365 3.650632 4.732851 5.439508 5.223024 47 H 4.010415 4.727003 5.639297 5.963911 5.412878 48 H 2.673589 3.195732 3.931864 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506602 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953872 4.925388 0.000000 35 H 2.823184 7.125531 4.807315 3.501510 0.000000 36 H 7.853499 8.734446 8.586626 5.257775 5.208230 37 H 9.127861 8.318747 9.264431 5.652928 6.806468 38 H 11.028362 9.047135 10.877889 7.035125 8.933796 39 H 9.452428 7.325193 9.465473 5.024947 8.083095 40 H 7.139324 6.424687 7.563014 2.775564 5.630852 41 H 3.363095 5.297712 4.176841 3.177366 4.518860 42 H 3.383894 8.033434 4.818155 6.932242 6.048324 43 H 2.131928 8.044235 4.130811 6.555810 4.557429 44 H 2.788371 5.156169 2.700332 3.637922 2.575061 45 H 4.093891 4.587229 3.794587 2.552577 3.023252 46 H 4.244813 7.389562 6.232585 2.674073 3.059627 47 H 4.434446 8.579516 6.846439 3.908783 2.518379 48 H 3.076381 7.890704 5.746274 3.772790 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.709896 2.457949 0.000000 39 H 6.280803 4.949933 4.294680 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829114 10.120242 7.382019 5.480830 42 H 11.088656 12.237543 13.922625 11.609435 9.520995 43 H 9.711320 11.140026 13.116333 11.557223 9.248366 44 H 6.064042 7.097140 9.046817 8.298476 6.114087 45 H 4.854909 5.511951 7.326702 6.668195 4.602262 46 H 5.806259 6.889211 8.470013 6.394428 4.056920 47 H 5.354058 6.961443 8.863543 7.541251 5.151402 48 H 6.693212 8.111951 9.929921 8.103431 5.716862 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462835 5.955844 4.499706 0.000000 45 H 4.572662 7.183336 6.061992 1.771437 0.000000 46 H 3.491623 6.394368 6.056844 4.763877 4.403374 47 H 4.895415 6.878316 5.991857 4.922469 4.823797 48 H 3.557343 5.139904 4.555419 4.423387 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306989 0.0724202 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4949213599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000029 0.000014 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2404 2232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3139 761. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000061 -0.000000487 -0.000000505 2 9 0.000000098 0.000000071 0.000000023 3 9 0.000000522 0.000000891 0.000000424 4 8 -0.000000073 0.000000219 0.000000101 5 7 0.000000098 -0.000000200 0.000000125 6 7 -0.000000465 0.000000233 0.000000714 7 7 -0.000000480 0.000000250 0.000000635 8 7 0.000000128 -0.000000259 -0.000000198 9 7 -0.000000396 -0.000000481 -0.000000080 10 6 -0.000000329 0.000000118 0.000000642 11 6 -0.000000078 0.000000774 0.000000776 12 6 -0.000000250 -0.000000030 0.000000276 13 6 0.000000377 0.000000059 -0.000000036 14 6 0.000000065 -0.000000220 -0.000000217 15 6 0.000000539 0.000000119 -0.000000387 16 6 -0.000000105 -0.000000033 -0.000000338 17 6 -0.000000322 -0.000000490 -0.000000336 18 6 -0.000000144 -0.000000373 -0.000000497 19 6 -0.000000458 -0.000000410 -0.000000177 20 6 -0.000000153 -0.000000442 -0.000000177 21 6 -0.000000366 -0.000000509 -0.000000304 22 6 -0.000000298 -0.000000677 -0.000000278 23 6 -0.000000319 -0.000000416 -0.000000167 24 6 -0.000000083 -0.000000270 0.000000006 25 6 -0.000000187 -0.000000247 -0.000000207 26 6 0.000000154 0.000000363 0.000000111 27 6 0.000000330 0.000000561 0.000000161 28 6 0.000000607 0.000000606 0.000000149 29 6 0.000000428 0.000000653 0.000000327 30 6 0.000000357 0.000000428 0.000000097 31 6 0.000000294 0.000000223 0.000000072 32 1 -0.000000400 0.000000251 0.000000838 33 1 -0.000000141 0.000000182 0.000000584 34 1 0.000000037 0.000000087 0.000000038 35 1 0.000000145 -0.000000089 -0.000000306 36 1 -0.000000274 -0.000000740 -0.000000536 37 1 -0.000000499 -0.000000726 -0.000000426 38 1 -0.000000554 -0.000000789 -0.000000326 39 1 -0.000000087 -0.000000087 -0.000000052 40 1 0.000000009 -0.000000039 -0.000000200 41 1 0.000000371 0.000000515 0.000000215 42 1 0.000000583 0.000000764 0.000000276 43 1 0.000000369 0.000000404 0.000000096 44 1 -0.000000140 -0.000000017 0.000000117 45 1 -0.000000207 -0.000000100 0.000000164 46 1 0.000000373 0.000000145 -0.000000352 47 1 0.000000376 -0.000000029 -0.000000552 48 1 0.000000483 0.000000241 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 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 0.000000266 RMS 0.000000056 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= -6.41D-11 DEPred=-1.13D-10 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.01986988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94912 0.05088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 0.00000 0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 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0.00000 2.09047 A55 2.10071 0.00000 -0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 -0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 -0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 0.00000 2.09132 A61 2.09192 -0.00000 -0.00000 0.00000 0.00000 2.09192 A62 2.09994 0.00000 -0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 -0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 -0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 -0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A72 2.06983 0.00000 -0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 0.00000 -0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 -0.00000 -0.00000 -0.00000 -0.00000 3.11398 D3 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D4 -3.11274 0.00000 -0.00000 0.00000 0.00000 -3.11273 D5 1.23098 -0.00000 -0.00000 0.00001 0.00001 1.23099 D6 -0.87997 -0.00000 -0.00000 0.00001 0.00001 -0.87997 D7 -2.97663 0.00000 -0.00000 0.00001 0.00001 -2.97662 D8 0.00205 -0.00000 0.00000 -0.00001 -0.00001 0.00204 D9 3.11376 -0.00000 -0.00000 0.00000 0.00000 3.11376 D10 -0.00325 0.00000 -0.00000 0.00001 0.00001 -0.00324 D11 -3.13770 0.00000 -0.00000 0.00000 0.00000 -3.13770 D12 -3.11144 0.00000 0.00000 -0.00000 0.00000 -3.11144 D13 0.03729 -0.00000 0.00000 -0.00001 -0.00001 0.03728 D14 -1.57843 -0.00000 0.00000 0.00000 0.00000 -1.57842 D15 2.56202 -0.00000 0.00000 0.00000 0.00000 2.56202 D16 0.52063 -0.00000 0.00000 0.00000 0.00001 0.52063 D17 1.52650 0.00000 -0.00000 0.00001 0.00001 1.52651 D18 -0.61624 0.00000 -0.00000 0.00001 0.00001 -0.61623 D19 -2.65763 0.00000 -0.00000 0.00001 0.00001 -2.65762 D20 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D21 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13426 D22 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 0.00000 -0.00000 0.00000 0.00000 -3.13600 D24 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 0.00000 -0.00000 0.00000 0.00000 3.13698 D26 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D28 0.01218 -0.00000 -0.00000 -0.00000 -0.00000 0.01218 D29 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90251 0.00000 -0.00000 0.00001 0.00001 0.90252 D31 3.02018 0.00000 -0.00000 0.00001 0.00001 3.02019 D32 -1.14489 -0.00000 -0.00000 0.00001 0.00001 -1.14489 D33 3.03230 0.00000 -0.00000 0.00001 0.00001 3.03231 D34 -1.13321 0.00000 -0.00000 0.00001 0.00001 -1.13320 D35 0.98490 -0.00000 -0.00000 0.00001 0.00001 0.98491 D36 -1.16025 0.00000 -0.00000 0.00001 0.00001 -1.16024 D37 0.95742 0.00000 -0.00000 0.00001 0.00001 0.95743 D38 3.07553 -0.00000 -0.00000 0.00001 0.00001 3.07554 D39 -1.04444 -0.00000 -0.00000 0.00000 0.00000 -1.04444 D40 1.08536 -0.00000 -0.00000 0.00000 0.00000 1.08536 D41 -3.13282 -0.00000 -0.00000 0.00000 0.00000 -3.13282 D42 3.12509 -0.00000 -0.00000 0.00000 0.00000 3.12509 D43 -1.02829 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0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.489354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928241 6.666792 2 9 0 -2.010740 10.807687 2.820760 3 9 0 2.349013 9.406350 -0.071950 4 8 0 1.087308 8.425769 4.448298 5 7 0 1.127537 11.186772 5.096722 6 7 0 2.119168 10.907670 5.972503 7 7 0 2.735350 12.581980 4.589400 8 7 0 -0.487350 7.382558 6.488943 9 7 0 3.761476 4.252745 11.999758 10 6 0 3.055892 11.767490 5.628253 11 6 0 1.517489 12.184085 4.282640 12 6 0 -0.104801 10.428551 5.106727 13 6 0 -0.056367 9.192571 4.169301 14 6 0 -1.346838 8.332259 4.367487 15 6 0 -1.354433 7.107847 3.441628 16 6 0 -1.471176 7.876926 5.798362 17 6 0 -2.190570 7.235624 8.031522 18 6 0 -0.870984 7.018644 7.765211 19 6 0 2.981978 4.723814 11.286251 20 6 0 0.123610 6.437372 8.684354 21 6 0 -0.112491 6.380315 10.061751 22 6 0 0.818373 5.817794 10.916924 23 6 0 2.013417 5.306425 10.402802 24 6 0 2.264329 5.366724 9.029865 25 6 0 1.324690 5.928421 8.182156 26 6 0 0.058720 9.653788 2.719806 27 6 0 1.168857 9.310345 1.952776 28 6 0 1.266857 9.753452 0.645388 29 6 0 0.295527 10.538315 0.050610 30 6 0 -0.817123 10.888810 0.804696 31 6 0 -0.912045 10.444213 2.109791 32 1 0 4.002414 11.814534 6.147861 33 1 0 0.888644 12.583470 3.500062 34 1 0 0.945317 8.005932 5.317358 35 1 0 -2.208105 8.961271 4.132529 36 1 0 -2.740516 7.011519 8.932598 37 1 0 -1.024878 6.794547 10.475509 38 1 0 0.629596 5.779395 11.983386 39 1 0 3.192200 4.971501 8.633067 40 1 0 1.514446 5.970881 7.116925 41 1 0 1.950849 8.701009 2.384539 42 1 0 0.412445 10.864229 -0.975667 43 1 0 -1.611958 11.500809 0.395486 44 1 0 -0.927133 11.085604 4.823357 45 1 0 -0.254335 10.104959 6.136242 46 1 0 -0.464722 6.500677 3.615412 47 1 0 -2.238558 6.494286 3.627269 48 1 0 -1.365829 7.414833 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654323 4.233239 4.794379 0.000000 5 N 5.468545 3.895188 5.601524 2.836407 0.000000 6 N 5.941250 5.196116 6.232351 3.089946 1.352118 7 N 7.653004 5.366710 5.653500 4.473258 2.188389 8 N 2.551934 5.244787 7.428728 2.780660 4.360984 9 N 9.344260 12.670428 13.201547 9.032711 10.132634 10 C 7.223356 5.871456 6.210231 4.053974 2.082861 11 C 6.630915 4.059552 5.231605 3.786480 1.345149 12 C 4.113043 3.000332 5.821064 2.421939 1.446947 13 C 4.043271 2.871713 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875507 2.437282 3.847409 15 C 3.701004 3.808547 5.598558 2.951678 5.053428 16 C 1.736377 4.212672 7.168929 2.944443 4.266226 17 C 1.719250 6.320127 9.538664 5.000043 5.935861 18 C 2.540901 6.332731 8.802875 4.100832 5.337435 19 C 8.190257 11.558774 12.301849 8.003240 9.138875 20 C 3.985958 7.618191 9.510000 4.777720 6.036205 21 C 4.702076 8.696949 10.858535 6.093789 7.020770 22 C 6.074454 9.922236 11.660872 6.979755 7.924408 23 C 6.760554 10.195346 11.253552 6.785581 7.969803 24 C 6.291629 9.296950 9.958352 5.633284 7.115818 25 C 4.977302 7.979780 9.015292 4.498310 6.099920 26 C 5.268116 2.371570 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661568 28 C 7.587673 4.072628 1.343918 4.032009 4.678481 29 C 7.827870 3.614576 2.348014 4.942613 5.155190 30 C 6.912370 2.344316 3.604249 4.792625 4.721437 31 C 5.598897 1.358205 4.058528 3.679693 3.692295 32 H 8.002601 6.945600 6.871617 4.782267 3.124723 33 H 6.827785 3.467172 4.998603 4.269085 2.134750 34 H 4.145760 4.777144 5.742488 0.975546 3.193685 35 H 2.841847 2.273531 6.216354 3.353539 4.124200 36 H 2.455346 7.231737 10.616986 6.063109 6.863564 37 H 4.426093 8.698988 11.377765 6.591623 7.270204 38 H 6.772661 10.780019 12.705995 7.999397 8.770052 39 H 7.115435 9.742410 9.805925 5.820209 7.442994 40 H 4.917234 7.367406 8.011172 3.651096 5.606821 41 H 6.571765 4.508057 2.586576 2.254009 3.769986 42 H 8.859718 4.504208 2.586969 5.985058 6.122850 43 H 7.344892 2.553703 4.504946 5.759096 5.450235 44 H 4.190045 2.293869 6.125117 3.357583 2.075242 45 H 3.523586 3.817225 6.768096 2.732918 2.039728 46 H 4.200580 4.644564 5.473268 2.609305 5.166144 47 H 3.440300 4.394063 6.573442 3.932697 5.958969 48 H 4.593688 3.479808 4.883603 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405314 0.000000 9 N 9.127596 11.195647 7.630029 0.000000 10 C 1.317289 1.358439 5.702892 9.877516 0.000000 11 C 2.201566 1.317425 5.651709 11.291393 2.085883 12 C 2.434166 3.601575 3.366740 10.030083 3.471991 13 C 3.305459 4.411152 2.973657 10.014683 4.294753 14 C 4.606736 5.896918 2.478150 10.049322 5.724890 15 C 5.736714 6.928913 3.180161 10.371390 6.778242 16 C 4.701735 6.426040 1.299697 8.886656 5.971580 17 C 6.024726 8.043408 2.302628 7.750570 7.337497 18 C 5.222962 7.351335 1.381473 6.858664 6.522153 19 C 8.198806 10.327604 6.489940 1.156987 9.035030 20 C 5.596423 7.832371 2.467080 5.385032 6.807950 21 C 6.496091 8.747427 3.729607 4.825977 7.662650 22 C 7.214305 9.458677 4.874466 3.504820 8.268942 23 C 7.142316 9.340800 5.087481 2.591568 8.101138 24 C 6.330136 8.485253 4.253423 3.507516 7.291594 25 C 5.505150 7.692055 2.874887 4.829069 6.604105 26 C 4.049408 4.385663 4.434306 11.357781 4.680794 27 C 4.428628 4.484338 5.199634 11.543087 4.807036 28 C 5.516956 5.070727 6.545648 12.860895 5.664444 29 C 6.207327 5.543457 7.212754 13.939273 6.343546 30 C 5.943769 5.459934 6.686794 13.796027 6.248121 31 C 4.931895 4.901224 5.360136 12.569309 5.465817 32 H 2.097562 2.150169 6.317968 9.564696 1.080791 33 H 3.230397 2.144058 6.154368 12.243324 3.145152 34 H 3.198003 4.967329 1.952880 8.165271 4.324407 35 H 5.089132 6.144592 3.317532 10.940723 6.149936 36 H 6.896280 8.937478 3.344529 7.700273 8.193674 37 H 6.861477 9.070831 4.065391 5.629679 8.054733 38 H 8.040445 10.265496 5.831519 3.484193 9.062666 39 H 6.593034 8.630142 4.893828 3.489312 7.431888 40 H 5.103654 7.182314 2.528712 5.642977 6.180039 41 H 4.215586 4.531974 4.952702 10.747924 4.598489 42 H 7.154849 6.270289 8.285654 14.942871 7.170456 43 H 6.736188 6.136524 7.440090 14.699230 7.017248 44 H 3.260698 3.963289 4.084132 10.962288 4.120353 45 H 2.510911 4.179303 2.755024 9.206301 3.738939 46 H 5.626184 6.940559 3.005895 9.654596 6.647222 47 H 6.630827 7.919942 3.470581 10.541513 7.735749 48 H 6.094851 6.952457 4.187746 11.337946 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919338 2.561358 1.535075 0.000000 16 C 5.457211 2.975925 2.527143 1.506716 2.481795 17 C 7.231257 4.806208 4.827133 3.916586 4.667181 18 C 6.671948 4.391132 4.280202 3.673765 4.351442 19 C 10.336872 8.958724 8.936012 8.923498 9.275029 20 C 7.371749 5.364802 5.292374 4.938437 5.488199 21 C 8.350970 6.398480 6.529388 6.144782 6.774788 22 C 9.221287 7.474605 7.595045 7.342057 7.890841 23 C 9.219791 7.666253 7.631689 7.541354 7.940118 24 C 8.340883 6.828314 6.606650 6.600961 6.881521 25 C 7.374057 5.634969 5.353970 5.240915 5.571476 26 C 3.312530 2.514834 1.525451 2.537102 2.999975 27 C 3.715938 3.580502 2.535355 3.621630 3.665333 28 C 4.381825 4.716009 3.805715 4.764998 4.657182 29 C 4.702321 5.073128 4.347236 5.118542 5.097988 30 C 4.384546 4.384827 3.844026 4.417016 4.640883 31 C 3.694734 3.103790 2.557415 3.121952 3.619508 32 H 3.128973 4.458040 5.221407 6.626497 7.627083 33 H 1.080455 2.865655 3.583172 4.880840 5.917538 34 H 4.342232 2.648810 1.931196 2.502542 3.100607 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155253 5.767182 5.886480 4.952467 5.664032 37 H 8.594322 6.548003 6.815922 6.306833 7.048563 38 H 10.055342 8.333213 8.554546 8.271960 8.869204 39 H 8.587912 7.285923 6.949520 7.077622 7.224048 40 H 6.829135 5.151086 4.640607 4.617626 4.799059 41 H 3.990289 3.823664 2.730554 3.865592 3.818441 42 H 5.532895 6.119875 5.430001 6.168893 6.061746 43 H 5.036890 5.061328 4.689296 5.087906 5.351954 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177270 2.732128 4.177780 46 H 6.056028 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246040 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933113 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486647 3.719286 1.397793 26 C 3.869798 6.254690 5.767534 10.306991 6.776827 27 C 4.879856 7.248542 6.572461 10.556393 7.393285 28 C 6.129544 8.535117 7.920948 11.893983 8.770882 29 C 6.575780 8.987958 8.559433 12.933099 9.559750 30 C 5.868214 8.213350 7.964286 12.739832 9.098862 31 C 4.528702 6.855403 6.612109 11.493206 7.768670 32 H 6.751821 7.928912 7.026122 8.816045 7.098787 33 H 5.744780 7.656052 7.228767 11.259705 8.076923 34 H 2.467275 4.218275 3.204009 7.109709 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490499 1.079167 2.204086 6.596984 2.931636 37 H 4.821455 2.743440 2.723898 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870462 4.631785 2.673000 3.401125 40 H 3.779624 4.020349 2.684838 4.592613 2.146828 41 H 4.903423 7.154517 6.304342 9.804171 6.939058 42 H 7.639338 10.053453 9.635282 13.952126 10.629981 43 H 6.507182 8.765594 8.657464 13.625001 9.866910 44 H 3.397386 5.168262 5.019743 9.875348 6.133304 45 H 2.561054 3.946413 3.543887 8.121147 4.481842 46 H 2.769888 4.797992 4.201687 8.595275 5.103364 47 H 2.685929 4.466467 4.389507 9.436555 5.581863 48 H 3.436698 5.699851 5.407990 10.257105 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040467 9.082107 9.041507 7.941063 6.731887 27 C 8.716789 9.626874 9.388696 8.175414 7.089913 28 C 10.096957 11.008859 10.748978 9.515134 8.452045 29 C 10.847967 11.858898 11.725685 10.547442 9.403846 30 C 10.320664 11.430100 11.458561 10.375075 9.144382 31 C 8.965948 10.097707 10.184755 9.151921 7.891069 32 H 7.860134 8.297166 8.025965 7.273317 6.779003 33 H 9.084997 10.039380 10.092984 9.195252 8.148731 34 H 5.125511 6.013252 5.855760 4.742143 3.559079 35 H 6.797691 8.066538 8.396158 7.543694 6.170761 36 H 2.929150 4.245965 5.260107 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281460 9.077280 8.707449 7.441510 6.456909 42 H 11.925001 12.925363 12.764085 11.565582 10.443185 43 H 11.041039 12.202615 12.315036 11.278523 10.015370 44 H 7.088311 8.241854 8.554294 7.783683 6.553531 45 H 5.413198 6.510407 6.809711 6.096523 4.911471 46 H 6.457077 7.444780 7.323666 6.168457 4.938079 47 H 6.777589 7.933570 8.086913 7.122880 5.810674 48 H 7.837589 8.941641 8.944136 7.835869 6.553263 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481399 7.248877 7.254951 33 H 3.143343 3.631247 4.037475 4.053784 3.611995 34 H 3.201368 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089585 36 H 7.308632 8.323804 9.604951 10.027240 9.208453 37 H 8.336688 9.153070 10.518480 11.155168 10.503845 38 H 10.057373 10.647608 12.031186 12.851072 12.375873 39 H 8.167568 8.218624 9.506682 10.631965 10.600594 40 H 5.917568 6.159537 7.499996 8.501766 8.334655 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957170 4.024980 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319369 3.650639 4.732858 5.439513 5.223027 47 H 4.010416 4.727007 5.639301 5.963912 5.412877 48 H 2.673591 3.195735 3.931867 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953890 4.925406 0.000000 35 H 2.823182 7.125532 4.807306 3.501508 0.000000 36 H 7.853495 8.734461 8.586611 5.257773 5.208229 37 H 9.127870 8.318802 9.264451 5.652932 6.806475 38 H 11.028375 9.047218 10.877929 7.035132 8.933803 39 H 9.452435 7.325285 9.465526 5.024956 8.083093 40 H 7.139324 6.424745 7.563046 2.775570 5.630847 41 H 3.363095 5.297692 4.176862 3.177366 4.518861 42 H 3.383894 8.033405 4.818164 6.932242 6.048322 43 H 2.131928 8.044215 4.130805 6.555809 4.557426 44 H 2.788378 5.156169 2.700326 3.637923 2.575058 45 H 4.093896 4.587231 3.794584 2.552577 3.023261 46 H 4.244816 7.389565 6.232597 2.674064 3.059627 47 H 4.434445 8.579519 6.846439 3.908776 2.518379 48 H 3.076382 7.890697 5.746279 3.772782 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317556 0.000000 38 H 4.709893 2.457949 0.000000 39 H 6.280805 4.949933 4.294680 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829119 10.120247 7.382024 5.480833 42 H 11.088654 12.237550 13.922635 11.609438 9.520994 43 H 9.711315 11.140037 13.116347 11.557228 9.248365 44 H 6.064024 7.097150 9.046838 8.298497 6.114095 45 H 4.854902 5.511968 7.326727 6.668218 4.602274 46 H 5.806261 6.889199 8.469993 6.394397 4.056894 47 H 5.354064 6.961434 8.863525 7.541221 5.151378 48 H 6.693215 8.111946 9.929909 8.103406 5.716841 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491631 6.394373 6.056846 4.763875 4.403373 47 H 4.895420 6.878317 5.991855 4.922465 4.823800 48 H 3.557345 5.139906 4.555419 4.423387 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940608074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000030 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3324 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3247 382. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000067 -0.000000504 -0.000000547 2 9 0.000000184 0.000000086 0.000000056 3 9 0.000000568 0.000000847 0.000000372 4 8 0.000000038 0.000000177 0.000000137 5 7 -0.000000292 0.000000283 0.000000730 6 7 -0.000000297 -0.000000003 0.000000106 7 7 -0.000000350 0.000000545 0.000000909 8 7 -0.000000008 -0.000000214 -0.000000042 9 7 -0.000000420 -0.000000400 -0.000000080 10 6 -0.000000301 0.000000172 0.000000916 11 6 -0.000000037 -0.000000076 0.000000283 12 6 -0.000000202 0.000000100 0.000000266 13 6 0.000000203 0.000000155 -0.000000114 14 6 0.000000154 0.000000071 -0.000000239 15 6 0.000000498 0.000000077 -0.000000365 16 6 0.000000008 -0.000000291 -0.000000343 17 6 -0.000000148 -0.000000717 -0.000000444 18 6 -0.000000083 -0.000000302 -0.000000408 19 6 -0.000000157 -0.000000577 0.000000039 20 6 -0.000000214 -0.000000458 -0.000000223 21 6 -0.000000388 -0.000000575 -0.000000467 22 6 -0.000000467 -0.000000587 -0.000000205 23 6 -0.000000418 -0.000000353 -0.000000252 24 6 -0.000000106 -0.000000240 -0.000000240 25 6 -0.000000300 -0.000000176 -0.000000146 26 6 0.000000156 0.000000325 0.000000076 27 6 0.000000280 0.000000503 0.000000208 28 6 0.000000558 0.000000609 0.000000215 29 6 0.000000491 0.000000672 0.000000272 30 6 0.000000345 0.000000467 0.000000134 31 6 0.000000239 0.000000209 0.000000169 32 1 -0.000000376 0.000000284 0.000000866 33 1 -0.000000154 0.000000253 0.000000519 34 1 0.000000077 0.000000068 0.000000035 35 1 0.000000141 -0.000000053 -0.000000318 36 1 -0.000000276 -0.000000708 -0.000000542 37 1 -0.000000459 -0.000000696 -0.000000405 38 1 -0.000000512 -0.000000743 -0.000000276 39 1 -0.000000057 -0.000000097 -0.000000032 40 1 0.000000013 -0.000000072 -0.000000160 41 1 0.000000351 0.000000493 0.000000185 42 1 0.000000587 0.000000782 0.000000263 43 1 0.000000371 0.000000436 0.000000106 44 1 -0.000000190 -0.000000009 0.000000096 45 1 -0.000000211 -0.000000152 0.000000090 46 1 0.000000377 0.000000160 -0.000000347 47 1 0.000000371 -0.000000030 -0.000000544 48 1 0.000000480 0.000000264 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000916 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 0.000000077 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= 4.64D-11 DEPred=-9.49D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.19625311D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86848 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 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2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 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D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 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 0.000239 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.758516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973931 7.928164 6.666758 2 9 0 -2.010736 10.807712 2.820782 3 9 0 2.348987 9.406356 -0.071966 4 8 0 1.087296 8.425749 4.448281 5 7 0 1.127551 11.186731 5.096747 6 7 0 2.119163 10.907611 5.972545 7 7 0 2.735400 12.581909 4.589453 8 7 0 -0.487357 7.382553 6.488929 9 7 0 3.761516 4.252871 11.999783 10 6 0 3.055907 11.767415 5.628313 11 6 0 1.517540 12.184031 4.282666 12 6 0 -0.104799 10.428532 5.106732 13 6 0 -0.056375 9.192560 4.169294 14 6 0 -1.346851 8.332254 4.367474 15 6 0 -1.354459 7.107856 3.441597 16 6 0 -1.471189 7.876900 5.798343 17 6 0 -2.190589 7.235556 8.031489 18 6 0 -0.870993 7.018618 7.765190 19 6 0 2.982009 4.723913 11.286266 20 6 0 0.123609 6.437375 8.684342 21 6 0 -0.112484 6.380350 10.061742 22 6 0 0.818390 5.817860 10.916923 23 6 0 2.013436 5.306489 10.402808 24 6 0 2.264339 5.366754 9.029867 25 6 0 1.324690 5.928422 8.182149 26 6 0 0.058711 9.653791 2.719803 27 6 0 1.168839 9.310342 1.952764 28 6 0 1.266839 9.753464 0.645382 29 6 0 0.295516 10.538347 0.050618 30 6 0 -0.817126 10.888846 0.804713 31 6 0 -0.912048 10.444234 2.109803 32 1 0 4.002420 11.814444 6.147941 33 1 0 0.888717 12.583425 3.500075 34 1 0 0.945307 8.005914 5.317343 35 1 0 -2.208115 8.961276 4.132528 36 1 0 -2.740536 7.011428 8.932559 37 1 0 -1.024872 6.794588 10.475493 38 1 0 0.629621 5.779487 11.983388 39 1 0 3.192212 4.971531 8.633074 40 1 0 1.514440 5.970858 7.116917 41 1 0 1.950826 8.700990 2.384516 42 1 0 0.412434 10.864272 -0.975656 43 1 0 -1.611954 11.500861 0.395514 44 1 0 -0.927118 11.085601 4.823361 45 1 0 -0.254347 10.104932 6.136243 46 1 0 -0.464751 6.500678 3.615368 47 1 0 -2.238588 6.494299 3.627233 48 1 0 -1.365858 7.414858 2.394476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900110 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654330 4.233238 4.794381 0.000000 5 N 5.468579 3.895192 5.601538 2.836398 0.000000 6 N 5.941265 5.196119 6.232391 3.089947 1.352118 7 N 7.653039 5.366729 5.653519 4.473237 2.188389 8 N 2.551933 5.244779 7.428726 2.780653 4.360949 9 N 9.344259 12.670394 13.201544 9.032693 10.132526 10 C 7.223376 5.871468 6.210275 4.053966 2.082862 11 C 6.630958 4.059567 5.231597 3.786453 1.345149 12 C 4.113081 3.000323 5.821067 2.421939 1.446947 13 C 4.043285 2.871711 4.880549 1.404926 2.497713 14 C 2.845591 2.993474 5.875503 2.437282 3.847408 15 C 3.700981 3.808549 5.598548 2.951680 5.053427 16 C 1.736378 4.212676 7.168926 2.944443 4.266224 17 C 1.719250 6.320136 9.538663 5.000046 5.935870 18 C 2.540900 6.332726 8.802873 4.100829 5.337410 19 C 8.190256 11.558743 12.301846 8.003223 9.138774 20 C 3.985957 7.618177 9.509999 4.777713 6.036152 21 C 4.702076 8.696919 10.858525 6.093773 7.020695 22 C 6.074454 9.922202 11.660862 6.979737 7.924318 23 C 6.760553 10.195319 11.253550 6.785566 7.969713 24 C 6.291627 9.296936 9.958358 5.633277 7.115747 25 C 4.977301 7.979774 9.015299 4.498307 6.099868 26 C 5.268126 2.371569 3.619470 2.356631 3.023605 27 C 6.426095 3.620120 2.345527 2.648917 3.661580 28 C 7.587675 4.072628 1.343918 4.032010 4.678495 29 C 7.827876 3.614577 2.348014 4.942613 5.155202 30 C 6.912382 2.344317 3.604249 4.792625 4.721447 31 C 5.598912 1.358205 4.058528 3.679693 3.692303 32 H 8.002612 6.945612 6.871678 4.782264 3.124724 33 H 6.827840 3.467193 4.998563 4.269052 2.134750 34 H 4.145768 4.777142 5.742491 0.975546 3.193661 35 H 2.841851 2.273535 6.216352 3.353538 4.124202 36 H 2.455347 7.231750 10.616985 6.063113 6.863578 37 H 4.426091 8.698948 11.377747 6.591602 7.270128 38 H 6.772662 10.779976 12.705981 7.999375 8.769951 39 H 7.115434 9.742403 9.805938 5.820205 7.442926 40 H 4.917232 7.367415 8.011189 3.651104 5.606791 41 H 6.571764 4.508056 2.586576 2.254011 3.769998 42 H 8.859723 4.504208 2.586970 5.985059 6.122863 43 H 7.344906 2.553704 4.504946 5.759096 5.450244 44 H 4.190102 2.293856 6.125109 3.357583 2.075243 45 H 3.523620 3.817209 6.768102 2.732924 2.039727 46 H 4.200557 4.644564 5.473254 2.609308 5.166140 47 H 3.440263 4.394066 6.573431 3.932699 5.958967 48 H 4.593667 3.479808 4.883592 3.355291 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414366 6.405270 0.000000 9 N 9.127458 11.195480 7.630029 0.000000 10 C 1.317289 1.358439 5.702841 9.877342 0.000000 11 C 2.201565 1.317425 5.651672 11.291263 2.085883 12 C 2.434165 3.601575 3.366720 10.030022 3.471991 13 C 3.305462 4.411148 2.973648 10.014658 4.294755 14 C 4.606731 5.896916 2.478152 10.049325 5.724887 15 C 5.736713 6.928909 3.180182 10.371436 6.778240 16 C 4.701720 6.426034 1.299697 8.886655 5.971567 17 C 6.024715 8.043411 2.302628 7.750569 7.337487 18 C 5.222918 7.351299 1.381473 6.858664 6.522106 19 C 8.198674 10.327451 6.489939 1.156987 9.034867 20 C 5.596346 7.832297 2.467079 5.385032 6.807864 21 C 6.495989 8.747327 3.729602 4.825977 7.662536 22 C 7.214184 9.458550 4.874461 3.504820 8.268802 23 C 7.142197 9.340668 5.087480 2.591568 8.100995 24 C 6.330038 8.485142 4.253427 3.507517 7.291475 25 C 5.505076 7.691974 2.874892 4.829070 6.604016 26 C 4.049427 4.385673 4.434301 11.357760 4.680814 27 C 4.428659 4.484350 5.199630 11.543075 4.807067 28 C 5.516990 5.070747 6.545645 12.860885 5.664483 29 C 6.207356 5.543483 7.212751 13.939257 6.343584 30 C 5.943789 5.459960 6.686789 13.796004 6.248151 31 C 4.931910 4.901244 5.360131 12.569283 5.465838 32 H 2.097562 2.150169 6.317913 9.564490 1.080792 33 H 3.230396 2.144058 6.154341 12.243208 3.145152 34 H 3.197979 4.967291 1.952875 8.165253 4.324375 35 H 5.089127 6.144599 3.317530 10.940716 6.149936 36 H 6.896274 8.937489 3.344529 7.700271 8.193669 37 H 6.861374 9.070733 4.065380 5.629680 8.054621 38 H 8.040312 10.265356 5.831513 3.484193 9.062512 39 H 6.592943 8.630029 4.893834 3.489313 7.431770 40 H 5.103607 7.182257 2.528724 5.642978 6.179978 41 H 4.215621 4.531979 4.952698 10.747917 4.598520 42 H 7.154879 6.270317 8.285652 14.942857 7.170497 43 H 6.736205 6.136552 7.440087 14.699204 7.017276 44 H 3.260695 3.963293 4.084124 10.962231 4.120353 45 H 2.510904 4.179302 2.755001 9.206241 3.738934 46 H 5.626184 6.940546 3.005922 9.654656 6.647217 47 H 6.630822 7.919938 3.470606 10.541576 7.735745 48 H 6.094856 6.952457 4.187763 11.337991 6.996747 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382153 1.552018 0.000000 14 C 4.800845 2.546286 1.563563 0.000000 15 C 5.892650 3.919338 2.561358 1.535075 0.000000 16 C 5.457211 2.975931 2.527144 1.506716 2.481795 17 C 7.231272 4.806226 4.827140 3.916586 4.667176 18 C 6.671923 4.391124 4.280199 3.673766 4.351455 19 C 10.336753 8.958667 8.935988 8.923500 9.275072 20 C 7.371693 5.364774 5.292363 4.938439 5.488224 21 C 8.350893 6.398434 6.529366 6.144777 6.774812 22 C 9.221188 7.474550 7.595020 7.342053 7.890872 23 C 9.219688 7.666203 7.631669 7.541356 7.940157 24 C 8.340797 6.828279 6.606639 6.600969 6.881562 25 C 7.373995 5.634946 5.353966 5.240925 5.571511 26 C 3.312528 2.514833 1.525451 2.537101 2.999970 27 C 3.715929 3.580505 2.535355 3.621626 3.665324 28 C 4.381821 4.716010 3.805715 4.764995 4.657173 29 C 4.702324 5.073125 4.347236 5.118541 5.097982 30 C 4.384556 4.384822 3.844025 4.417017 4.640881 31 C 3.694743 3.103785 2.557414 3.121953 3.619506 32 H 3.128973 4.458040 5.221411 6.626493 7.627084 33 H 1.080455 2.865657 3.583158 4.880840 5.917526 34 H 4.342196 2.648803 1.931195 2.502547 3.100622 35 H 4.928407 2.743328 2.164446 1.092082 2.154363 36 H 8.155276 5.767205 5.886489 4.952468 5.664024 37 H 8.594245 6.547952 6.815893 6.306820 7.048578 38 H 10.055232 8.333150 8.554515 8.271953 8.869235 39 H 8.587825 7.285893 6.949514 7.077634 7.224094 40 H 6.829093 5.151081 4.640615 4.617643 4.799096 41 H 3.990274 3.823670 2.730554 3.865587 3.818429 42 H 5.532899 6.119873 5.430001 6.168893 6.061741 43 H 5.036904 5.061322 4.689295 5.087908 5.351955 44 H 2.734091 1.090068 2.183942 2.822220 4.232534 45 H 3.301209 1.089483 2.177270 2.732123 4.177777 46 H 6.056011 4.216843 2.778459 2.167587 1.091073 47 H 6.849171 4.713826 3.512335 2.172840 1.092061 48 H 5.884238 4.246037 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718295 3.028501 2.501374 3.717409 1.398650 22 C 5.973415 4.403357 3.772169 2.452423 2.418871 23 C 6.320658 5.197911 4.267123 1.434583 2.793469 24 C 5.540555 4.933109 3.762761 2.453494 2.418334 25 C 4.158851 3.753463 2.486646 3.719286 1.397793 26 C 3.869798 6.254695 5.767531 10.306971 6.776819 27 C 4.879854 7.248544 6.572459 10.556381 7.393280 28 C 6.129543 8.535118 7.920946 11.893974 8.770878 29 C 6.575780 8.987961 8.559431 12.933085 9.559745 30 C 5.868216 8.213356 7.964284 12.739811 9.098854 31 C 4.528705 6.855410 6.612105 11.493182 7.768660 32 H 6.751804 7.928891 7.026065 8.815853 7.098688 33 H 5.744787 7.656079 7.228753 11.259600 8.076878 34 H 2.467278 4.218280 3.204006 7.109693 3.804233 35 H 2.119875 4.263838 4.331057 9.801459 5.703160 36 H 3.490500 1.079167 2.204085 6.596982 2.931633 37 H 4.821445 2.743447 2.723896 4.582591 2.157505 38 H 6.860563 5.068651 4.645479 2.670945 3.401848 39 H 6.182571 5.870457 4.631784 2.673000 3.401125 40 H 3.779632 4.020341 2.684838 4.592614 2.146828 41 H 4.903419 7.154517 6.304339 9.804165 6.939055 42 H 7.639338 10.053456 9.635281 13.952113 10.629977 43 H 6.507186 8.765601 8.657462 13.624977 9.866902 44 H 3.397405 5.168296 5.019747 9.875297 6.133287 45 H 2.561055 3.946430 3.543876 8.121090 4.481812 46 H 2.769889 4.797988 4.201704 8.595332 5.103398 47 H 2.685927 4.466457 4.389523 9.436614 5.581896 48 H 3.436698 5.699846 5.408001 10.257147 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040447 9.082084 9.041490 7.941057 6.731887 27 C 8.716775 9.626858 9.388686 8.175414 7.089916 28 C 10.096943 11.008844 10.748970 9.515136 8.452050 29 C 10.847949 11.858878 11.725674 10.547443 9.403851 30 C 10.320641 11.430075 11.458544 10.375070 9.144384 31 C 8.965924 10.097679 10.184734 9.151913 7.891068 32 H 7.860003 8.297003 8.025798 7.273178 6.778900 33 H 9.084934 10.039296 10.092895 9.195177 8.148679 34 H 5.125495 6.013234 5.855745 4.742135 3.559076 35 H 6.797678 8.066525 8.396152 7.543697 6.170766 36 H 2.929158 4.245970 5.260104 5.269079 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281450 9.077270 8.707443 7.441512 6.456913 42 H 11.924984 12.925344 12.764075 11.565584 10.443190 43 H 11.041014 12.202587 12.315017 11.278518 10.015371 44 H 7.088275 8.241808 8.554252 7.783656 6.553518 45 H 5.413149 6.510350 6.809660 6.096488 4.911449 46 H 6.457112 7.444824 7.323717 6.168510 4.938124 47 H 6.777625 7.933616 8.086965 7.122932 5.810717 48 H 7.837609 8.941670 8.944173 7.835909 6.553298 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654501 5.647939 6.481450 7.248924 7.254987 33 H 3.143325 3.631214 4.037441 4.053762 3.611990 34 H 3.201369 3.615507 4.998453 5.879952 5.637491 35 H 2.759323 4.034480 4.986286 5.041558 4.089588 36 H 7.308638 8.323806 9.604953 10.027245 9.208461 37 H 8.336661 9.153048 10.518458 11.155141 10.503813 38 H 10.057344 10.647587 12.031165 12.851046 12.375839 39 H 8.167568 8.218629 9.506691 10.631973 10.600597 40 H 5.917580 6.159551 7.500012 8.501783 8.334670 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728900 3.973023 4.903423 4.957157 4.024965 45 H 3.460288 4.489802 5.708510 6.125767 5.418159 46 H 3.319363 3.650627 4.732846 5.439505 5.223023 47 H 4.010412 4.726997 5.639292 5.963907 5.412876 48 H 2.673585 3.195725 3.931857 4.243821 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506614 0.000000 33 H 3.122779 4.159047 0.000000 34 H 4.436608 4.953859 4.925371 0.000000 35 H 2.823184 7.125531 4.807321 3.501511 0.000000 36 H 7.853504 8.734444 8.586648 5.257778 5.208232 37 H 9.127837 8.318673 9.264390 5.652913 6.806453 38 H 11.028340 9.047039 10.877836 7.035111 8.933786 39 H 9.452434 7.325147 9.465448 5.024951 8.083101 40 H 7.139337 6.424675 7.563010 2.775578 5.630861 41 H 3.363095 5.297735 4.176822 3.177369 4.518858 42 H 3.383894 8.033458 4.818142 6.932244 6.048323 43 H 2.131928 8.044249 4.130811 6.555810 4.557430 44 H 2.788365 5.156168 2.700338 3.637921 2.575065 45 H 4.093887 4.587225 3.794589 2.552576 3.023248 46 H 4.244813 7.389563 6.232574 2.674083 3.059627 47 H 4.434444 8.579515 6.846435 3.908790 2.518379 48 H 3.076378 7.890707 5.746264 3.772796 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317578 0.000000 38 H 4.709903 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829102 10.120232 7.382031 5.480846 42 H 11.088659 12.237524 13.922609 11.609447 9.521011 43 H 9.711325 11.140002 13.116310 11.557230 9.248380 44 H 6.064064 7.097108 9.046782 8.298473 6.114099 45 H 4.854924 5.511912 7.326662 6.668189 4.602271 46 H 5.806253 6.889225 8.470037 6.394454 4.056939 47 H 5.354050 6.961461 8.863571 7.541276 5.151418 48 H 6.693207 8.111957 9.929935 8.103454 5.716879 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462835 5.955837 4.499697 0.000000 45 H 4.572668 7.183335 6.061987 1.771437 0.000000 46 H 3.491616 6.394365 6.056844 4.763880 4.403376 47 H 4.895408 6.878312 5.991857 4.922472 4.823796 48 H 3.557334 5.139900 4.555418 4.423385 4.740546 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306987 0.0724204 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4955450304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000074 -0.000014 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1364 733. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000009 -0.000000433 -0.000000471 2 9 0.000000004 0.000000087 -0.000000074 3 9 0.000000543 0.000000883 0.000000399 4 8 0.000000017 0.000000246 0.000000037 5 7 0.000000189 -0.000000336 -0.000000229 6 7 -0.000000420 0.000000388 0.000001039 7 7 -0.000000512 0.000000111 0.000000357 8 7 0.000000059 -0.000000305 -0.000000308 9 7 -0.000000437 -0.000000501 -0.000000137 10 6 -0.000000324 0.000000030 0.000000649 11 6 -0.000000286 0.000001053 0.000001120 12 6 -0.000000173 -0.000000089 0.000000171 13 6 0.000000286 0.000000029 0.000000199 14 6 0.000000095 -0.000000319 -0.000000219 15 6 0.000000402 0.000000077 -0.000000428 16 6 -0.000000139 0.000000087 -0.000000273 17 6 -0.000000249 -0.000000281 -0.000000366 18 6 -0.000000172 -0.000000490 -0.000000436 19 6 -0.000000442 -0.000000414 -0.000000118 20 6 -0.000000157 -0.000000376 -0.000000266 21 6 -0.000000345 -0.000000566 -0.000000238 22 6 -0.000000423 -0.000000638 -0.000000291 23 6 -0.000000282 -0.000000441 -0.000000161 24 6 -0.000000148 -0.000000205 -0.000000100 25 6 0.000000021 -0.000000259 -0.000000198 26 6 0.000000254 0.000000322 0.000000102 27 6 0.000000402 0.000000541 0.000000172 28 6 0.000000571 0.000000647 0.000000211 29 6 0.000000396 0.000000619 0.000000260 30 6 0.000000357 0.000000425 0.000000112 31 6 0.000000315 0.000000310 -0.000000018 32 1 -0.000000373 0.000000246 0.000000831 33 1 -0.000000088 0.000000213 0.000000640 34 1 0.000000038 0.000000112 -0.000000011 35 1 0.000000109 -0.000000105 -0.000000231 36 1 -0.000000300 -0.000000724 -0.000000564 37 1 -0.000000488 -0.000000761 -0.000000371 38 1 -0.000000577 -0.000000794 -0.000000304 39 1 -0.000000056 -0.000000124 -0.000000076 40 1 0.000000041 -0.000000075 -0.000000159 41 1 0.000000386 0.000000553 0.000000265 42 1 0.000000583 0.000000757 0.000000299 43 1 0.000000338 0.000000389 0.000000106 44 1 -0.000000078 -0.000000083 0.000000184 45 1 -0.000000250 -0.000000080 0.000000155 46 1 0.000000411 0.000000139 -0.000000350 47 1 0.000000424 -0.000000027 -0.000000567 48 1 0.000000486 0.000000163 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001120 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 0.000000381 RMS 0.000000099 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -7.19D-11 DEPred=-3.76D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.53072481D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36665 0.63335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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-0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 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 0.000130 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.480499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973919 7.928207 6.666778 2 9 0 -2.010737 10.807700 2.820770 3 9 0 2.348999 9.406349 -0.071958 4 8 0 1.087302 8.425759 4.448290 5 7 0 1.127545 11.186753 5.096733 6 7 0 2.119169 10.907641 5.972520 7 7 0 2.735375 12.581946 4.589422 8 7 0 -0.487354 7.382557 6.488937 9 7 0 3.761496 4.252804 11.999769 10 6 0 3.055902 11.767453 5.628277 11 6 0 1.517513 12.184060 4.282651 12 6 0 -0.104799 10.428542 5.106729 13 6 0 -0.056371 9.192566 4.169298 14 6 0 -1.346845 8.332258 4.367482 15 6 0 -1.354447 7.107852 3.441615 16 6 0 -1.471182 7.876915 5.798354 17 6 0 -2.190579 7.235594 8.031507 18 6 0 -0.870989 7.018632 7.765202 19 6 0 2.981992 4.723861 11.286258 20 6 0 0.123609 6.437374 8.684349 21 6 0 -0.112493 6.380320 10.061746 22 6 0 0.818376 5.817814 10.916923 23 6 0 2.013426 5.306455 10.402805 24 6 0 2.264338 5.366750 9.029867 25 6 0 1.324695 5.928433 8.182155 26 6 0 0.058716 9.653789 2.719805 27 6 0 1.168848 9.310342 1.952770 28 6 0 1.266848 9.753455 0.645385 29 6 0 0.295522 10.538328 0.050613 30 6 0 -0.817124 10.888826 0.804704 31 6 0 -0.912046 10.444223 2.109797 32 1 0 4.002420 11.814489 6.147893 33 1 0 0.888678 12.583450 3.500068 34 1 0 0.945312 8.005923 5.317351 35 1 0 -2.208110 8.961275 4.132530 36 1 0 -2.740526 7.011479 8.932581 37 1 0 -1.024885 6.794546 10.475500 38 1 0 0.629598 5.779418 11.983385 39 1 0 3.192214 4.971535 8.633073 40 1 0 1.514452 5.970889 7.116924 41 1 0 1.950837 8.700998 2.384528 42 1 0 0.412440 10.864247 -0.975662 43 1 0 -1.611955 11.500834 0.395499 44 1 0 -0.927125 11.085603 4.823360 45 1 0 -0.254339 10.104947 6.136243 46 1 0 -0.464738 6.500678 3.615392 47 1 0 -2.238574 6.494293 3.627255 48 1 0 -1.365846 7.414845 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900099 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654327 4.233239 4.794379 0.000000 5 N 5.468562 3.895190 5.601531 2.836403 0.000000 6 N 5.941259 5.196117 6.232368 3.089946 1.352118 7 N 7.653021 5.366718 5.653509 4.473249 2.188389 8 N 2.551933 5.244783 7.428727 2.780657 4.360968 9 N 9.344260 12.670413 13.201544 9.032702 10.132584 10 C 7.223367 5.871461 6.210250 4.053970 2.082861 11 C 6.630935 4.059559 5.231603 3.786469 1.345149 12 C 4.113062 3.000328 5.821065 2.421939 1.446947 13 C 4.043278 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875505 2.437282 3.847409 15 C 3.700992 3.808548 5.598553 2.951679 5.053428 16 C 1.736377 4.212674 7.168927 2.944443 4.266226 17 C 1.719250 6.320132 9.538663 5.000045 5.935866 18 C 2.540901 6.332730 8.802874 4.100831 5.337424 19 C 8.190257 11.558760 12.301847 8.003231 9.138828 20 C 3.985958 7.618185 9.509999 4.777717 6.036181 21 C 4.702076 8.696939 10.858533 6.093785 7.020744 22 C 6.074454 9.922224 11.660870 6.979750 7.924374 23 C 6.760554 10.195334 11.253550 6.785574 7.969761 24 C 6.291629 9.296940 9.958351 5.633277 7.115777 25 C 4.977302 7.979774 9.015291 4.498304 6.099887 26 C 5.268121 2.371569 3.619470 2.356631 3.023600 27 C 6.426093 3.620120 2.345527 2.648916 3.661574 28 C 7.587674 4.072628 1.343918 4.032009 4.678487 29 C 7.827873 3.614576 2.348014 4.942613 5.155195 30 C 6.912376 2.344316 3.604249 4.792625 4.721442 31 C 5.598904 1.358205 4.058528 3.679693 3.692298 32 H 8.002608 6.945605 6.871643 4.782265 3.124724 33 H 6.827810 3.467181 4.998588 4.269071 2.134750 34 H 4.145764 4.777143 5.742489 0.975546 3.193674 35 H 2.841849 2.273533 6.216353 3.353539 4.124201 36 H 2.455347 7.231743 10.616985 6.063111 6.863572 37 H 4.426092 8.698977 11.377762 6.591620 7.270184 38 H 6.772661 10.780004 12.705993 7.999392 8.770017 39 H 7.115436 9.742402 9.805924 5.820200 7.442949 40 H 4.917234 7.367404 8.011172 3.651089 5.606790 41 H 6.571764 4.508056 2.586576 2.254010 3.769991 42 H 8.859720 4.504208 2.586969 5.985058 6.122856 43 H 7.344899 2.553704 4.504946 5.759096 5.450239 44 H 4.190072 2.293864 6.125113 3.357583 2.075243 45 H 3.523603 3.817218 6.768099 2.732921 2.039728 46 H 4.200569 4.644564 5.473261 2.609307 5.166142 47 H 3.440282 4.394065 6.573437 3.932698 5.958968 48 H 4.593678 3.479808 4.883598 3.355290 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414393 6.405294 0.000000 9 N 9.127531 11.195570 7.630029 0.000000 10 C 1.317289 1.358439 5.702869 9.877435 0.000000 11 C 2.201565 1.317425 5.651692 11.291332 2.085883 12 C 2.434165 3.601575 3.366731 10.030054 3.471991 13 C 3.305460 4.411150 2.973652 10.014671 4.294753 14 C 4.606734 5.896917 2.478151 10.049324 5.724889 15 C 5.736713 6.928911 3.180171 10.371412 6.778241 16 C 4.701729 6.426037 1.299697 8.886656 5.971574 17 C 6.024723 8.043411 2.302628 7.750570 7.337494 18 C 5.222944 7.351320 1.381473 6.858665 6.522133 19 C 8.198745 10.327533 6.489940 1.156987 9.034955 20 C 5.596388 7.832338 2.467079 5.385032 6.807912 21 C 6.496054 8.747391 3.729606 4.825977 7.662609 22 C 7.214258 9.458627 4.874465 3.504821 8.268887 23 C 7.142261 9.340739 5.087481 2.591568 8.101072 24 C 6.330081 8.485193 4.253424 3.507517 7.291529 25 C 5.505105 7.692008 2.874888 4.829070 6.604054 26 C 4.049416 4.385667 4.434304 11.357771 4.680802 27 C 4.428641 4.484343 5.199632 11.543080 4.807049 28 C 5.516970 5.070736 6.545646 12.860889 5.664461 29 C 6.207339 5.543469 7.212753 13.939265 6.343562 30 C 5.943778 5.459945 6.686792 13.796015 6.248134 31 C 4.931901 4.901232 5.360134 12.569297 5.465826 32 H 2.097562 2.150169 6.317944 9.564601 1.080792 33 H 3.230396 2.144058 6.154356 12.243270 3.145152 34 H 3.197992 4.967312 1.952878 8.165263 4.324393 35 H 5.089130 6.144595 3.317531 10.940720 6.149936 36 H 6.896279 8.937484 3.344529 7.700274 8.193674 37 H 6.861447 9.070803 4.065388 5.629679 8.054700 38 H 8.040397 10.265445 5.831517 3.484193 9.062610 39 H 6.592975 8.630074 4.893830 3.489313 7.431815 40 H 5.103612 7.182269 2.528715 5.642978 6.179991 41 H 4.215601 4.531977 4.952700 10.747920 4.598502 42 H 7.154861 6.270302 8.285653 14.942864 7.170474 43 H 6.736195 6.136536 7.440089 14.699218 7.017260 44 H 3.260697 3.963291 4.084128 10.962261 4.120353 45 H 2.510909 4.179302 2.755013 9.206272 3.738937 46 H 5.626184 6.940553 3.005908 9.654624 6.647219 47 H 6.630824 7.919940 3.470592 10.541542 7.735747 48 H 6.094854 6.952458 4.187754 11.337968 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382159 1.552018 0.000000 14 C 4.800846 2.546286 1.563563 0.000000 15 C 5.892655 3.919338 2.561358 1.535075 0.000000 16 C 5.457211 2.975928 2.527143 1.506716 2.481795 17 C 7.231264 4.806217 4.827137 3.916586 4.667178 18 C 6.671937 4.391129 4.280201 3.673766 4.351448 19 C 10.336817 8.958697 8.936001 8.923499 9.275050 20 C 7.371724 5.364789 5.292369 4.938438 5.488211 21 C 8.350943 6.398465 6.529382 6.144781 6.774798 22 C 9.221249 7.474585 7.595036 7.342056 7.890854 23 C 9.219743 7.666229 7.631680 7.541355 7.940136 24 C 8.340835 6.828292 6.606641 6.600964 6.881541 25 C 7.374020 5.634951 5.353964 5.240919 5.571494 26 C 3.312529 2.514834 1.525451 2.537102 2.999973 27 C 3.715934 3.580503 2.535355 3.621628 3.665329 28 C 4.381824 4.716010 3.805715 4.764997 4.657178 29 C 4.702323 5.073127 4.347236 5.118541 5.097985 30 C 4.384550 4.384825 3.844026 4.417016 4.640882 31 C 3.694738 3.103788 2.557414 3.121953 3.619507 32 H 3.128973 4.458040 5.221409 6.626495 7.627084 33 H 1.080455 2.865656 3.583166 4.880840 5.917533 34 H 4.342216 2.648806 1.931195 2.502544 3.100614 35 H 4.928402 2.743329 2.164446 1.092082 2.154363 36 H 8.155264 5.767193 5.886484 4.952467 5.664027 37 H 8.594302 6.547991 6.815916 6.306830 7.048568 38 H 10.055303 8.333192 8.554536 8.271959 8.869217 39 H 8.587858 7.285899 6.949511 7.077626 7.224072 40 H 6.829099 5.151070 4.640602 4.617631 4.799080 41 H 3.990283 3.823666 2.730554 3.865589 3.818436 42 H 5.532898 6.119874 5.430001 6.168893 6.061743 43 H 5.036896 5.061326 4.689296 5.087907 5.351955 44 H 2.734086 1.090068 2.183941 2.822215 4.232532 45 H 3.301208 1.089483 2.177270 2.732126 4.177779 46 H 6.056020 4.216842 2.778459 2.167588 1.091073 47 H 6.849174 4.713826 3.512335 2.172839 1.092061 48 H 5.884243 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607398 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540553 4.933112 3.762761 2.453494 2.418334 25 C 4.158848 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254693 5.767533 10.306981 6.776823 27 C 4.879855 7.248543 6.572460 10.556387 7.393283 28 C 6.129544 8.535118 7.920947 11.893978 8.770880 29 C 6.575780 8.987960 8.559432 12.933092 9.559748 30 C 5.868215 8.213353 7.964285 12.739822 9.098858 31 C 4.528704 6.855407 6.612108 11.493195 7.768665 32 H 6.751814 7.928905 7.026098 8.815956 7.098743 33 H 5.744783 7.656065 7.228761 11.259656 8.076902 34 H 2.467276 4.218278 3.204008 7.109701 3.804237 35 H 2.119875 4.263837 4.331058 9.801463 5.703162 36 H 3.490500 1.079167 2.204085 6.596985 2.931635 37 H 4.821452 2.743441 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870461 4.631785 2.673000 3.401125 40 H 3.779626 4.020348 2.684838 4.592614 2.146828 41 H 4.903421 7.154517 6.304340 9.804167 6.939056 42 H 7.639338 10.053454 9.635282 13.952119 10.629979 43 H 6.507184 8.765597 8.657464 13.624990 9.866907 44 H 3.397395 5.168278 5.019745 9.875324 6.133296 45 H 2.561055 3.946421 3.543883 8.121120 4.481828 46 H 2.769889 4.797990 4.201695 8.595302 5.103380 47 H 2.685928 4.466461 4.389514 9.436582 5.581878 48 H 3.436698 5.699849 5.407995 10.257125 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082100 9.041499 7.941056 6.731883 27 C 8.716786 9.626869 9.388691 8.175410 7.089910 28 C 10.096954 11.008855 10.748974 9.515131 8.452043 29 C 10.847962 11.858891 11.725680 10.547439 9.403844 30 C 10.320657 11.430092 11.458553 10.375069 9.144379 31 C 8.965940 10.097697 10.184745 9.151914 7.891064 32 H 7.860086 8.297102 8.025889 7.273242 6.778945 33 H 9.084975 10.039348 10.092943 9.195210 8.148699 34 H 5.125507 6.013247 5.855753 4.742135 3.559073 35 H 6.797687 8.066533 8.396155 7.543694 6.170762 36 H 2.929152 4.245966 5.260106 5.269086 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077278 8.707445 7.441507 6.456906 42 H 11.924996 12.925357 12.764080 11.565579 10.443183 43 H 11.041031 12.202605 12.315027 11.278517 10.015366 44 H 7.088300 8.241838 8.554274 7.783664 6.553518 45 H 5.413182 6.510386 6.809687 6.096500 4.911453 46 H 6.457092 7.444799 7.323690 6.168484 4.938102 47 H 6.777602 7.933589 8.086937 7.122907 5.810697 48 H 7.837598 8.941654 8.944154 7.835889 6.553280 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654487 5.647915 6.481421 7.248897 7.254966 33 H 3.143336 3.631234 4.037462 4.053776 3.611994 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759324 4.034482 4.986287 5.041558 4.089587 36 H 7.308635 8.323805 9.604951 10.027242 9.208457 37 H 8.336682 9.153066 10.518476 11.155162 10.503837 38 H 10.057364 10.647603 12.031180 12.851065 12.375862 39 H 8.167561 8.218619 9.506679 10.631962 10.600589 40 H 5.917565 6.159535 7.499995 8.501767 8.334655 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903428 4.957165 4.024974 45 H 3.460288 4.489799 5.708509 6.125769 5.418164 46 H 3.319366 3.650633 4.732852 5.439509 5.223025 47 H 4.010414 4.727003 5.639297 5.963910 5.412877 48 H 2.673589 3.195731 3.931863 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506599 0.000000 33 H 3.122780 4.159047 0.000000 34 H 4.436608 4.953876 4.925391 0.000000 35 H 2.823183 7.125532 4.807312 3.501509 0.000000 36 H 7.853499 8.734456 8.586628 5.257776 5.208230 37 H 9.127862 8.318762 9.264436 5.652929 6.806468 38 H 11.028364 9.047153 10.877897 7.035127 8.933797 39 H 9.452428 7.325201 9.465478 5.024947 8.083095 40 H 7.139323 6.424692 7.563015 2.775563 5.630851 41 H 3.363095 5.297710 4.176846 3.177367 4.518860 42 H 3.383894 8.033428 4.818156 6.932242 6.048323 43 H 2.131928 8.044229 4.130808 6.555810 4.557429 44 H 2.788372 5.156169 2.700330 3.637922 2.575061 45 H 4.093892 4.587229 3.794586 2.552576 3.023255 46 H 4.244814 7.389564 6.232587 2.674073 3.059627 47 H 4.434445 8.579517 6.846438 3.908783 2.518379 48 H 3.076381 7.890702 5.746273 3.772789 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317560 0.000000 38 H 4.709895 2.457949 0.000000 39 H 6.280803 4.949933 4.294680 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829117 10.120245 7.382020 5.480830 42 H 11.088656 12.237544 13.922627 11.609435 9.520995 43 H 9.711320 11.140028 13.116335 11.557223 9.248365 44 H 6.064043 7.097142 9.046820 8.298476 6.114085 45 H 4.854913 5.511955 7.326706 6.668194 4.602259 46 H 5.806257 6.889209 8.470011 6.394427 4.056920 47 H 5.354056 6.961441 8.863542 7.541251 5.151403 48 H 6.693211 8.111950 9.929920 8.103430 5.716861 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955845 4.499706 0.000000 45 H 4.572661 7.183336 6.061993 1.771437 0.000000 46 H 3.491624 6.394369 6.056845 4.763877 4.403375 47 H 4.895415 6.878315 5.991856 4.922468 4.823798 48 H 3.557341 5.139903 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306989 0.0724201 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4947556097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000047 0.000006 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 772. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000000474 -0.000000498 2 9 0.000000137 0.000000071 -0.000000005 3 9 0.000000573 0.000000870 0.000000385 4 8 0.000000045 0.000000212 0.000000077 5 7 -0.000000130 -0.000000217 0.000000425 6 7 -0.000000419 0.000000240 0.000000493 7 7 -0.000000175 0.000000294 0.000000863 8 7 0.000000076 -0.000000239 -0.000000155 9 7 -0.000000397 -0.000000473 -0.000000068 10 6 -0.000000345 0.000000250 0.000000589 11 6 -0.000000120 0.000000466 0.000000702 12 6 -0.000000140 0.000000014 0.000000229 13 6 0.000000217 0.000000107 -0.000000043 14 6 0.000000102 -0.000000123 -0.000000234 15 6 0.000000463 0.000000111 -0.000000381 16 6 -0.000000085 -0.000000128 -0.000000340 17 6 -0.000000222 -0.000000554 -0.000000419 18 6 -0.000000166 -0.000000354 -0.000000402 19 6 -0.000000404 -0.000000426 -0.000000151 20 6 -0.000000189 -0.000000418 -0.000000215 21 6 -0.000000350 -0.000000543 -0.000000350 22 6 -0.000000333 -0.000000644 -0.000000262 23 6 -0.000000358 -0.000000404 -0.000000206 24 6 -0.000000119 -0.000000271 -0.000000074 25 6 -0.000000151 -0.000000250 -0.000000152 26 6 0.000000196 0.000000337 0.000000080 27 6 0.000000336 0.000000534 0.000000183 28 6 0.000000553 0.000000615 0.000000229 29 6 0.000000458 0.000000654 0.000000273 30 6 0.000000349 0.000000434 0.000000119 31 6 0.000000225 0.000000247 0.000000127 32 1 -0.000000443 0.000000257 0.000000819 33 1 -0.000000209 0.000000274 0.000000478 34 1 0.000000045 0.000000062 0.000000063 35 1 0.000000142 -0.000000082 -0.000000293 36 1 -0.000000280 -0.000000723 -0.000000551 37 1 -0.000000473 -0.000000697 -0.000000395 38 1 -0.000000536 -0.000000745 -0.000000307 39 1 -0.000000096 -0.000000114 -0.000000052 40 1 0.000000013 -0.000000082 -0.000000192 41 1 0.000000368 0.000000518 0.000000210 42 1 0.000000583 0.000000773 0.000000269 43 1 0.000000358 0.000000415 0.000000098 44 1 -0.000000173 -0.000000018 0.000000118 45 1 -0.000000215 -0.000000123 0.000000136 46 1 0.000000400 0.000000141 -0.000000343 47 1 0.000000396 -0.000000023 -0.000000553 48 1 0.000000484 0.000000229 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 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 0.000000161 RMS 0.000000037 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= 7.28D-12 DEPred=-5.48D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.71547921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.69686 0.30314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 -0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 -0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 -0.00000 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-0.00000 0.00001 0.00001 -0.87997 D7 -2.97663 0.00000 -0.00000 0.00001 0.00001 -2.97662 D8 0.00205 -0.00000 0.00000 -0.00001 -0.00001 0.00204 D9 3.11376 -0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00325 0.00000 -0.00000 0.00001 0.00001 -0.00324 D11 -3.13770 0.00000 -0.00000 0.00000 0.00000 -3.13770 D12 -3.11145 -0.00000 -0.00000 -0.00000 -0.00000 -3.11145 D13 0.03729 -0.00000 0.00000 -0.00001 -0.00001 0.03728 D14 -1.57843 -0.00000 -0.00000 0.00000 -0.00000 -1.57843 D15 2.56202 -0.00000 -0.00000 0.00000 0.00000 2.56202 D16 0.52063 -0.00000 -0.00000 0.00000 0.00000 0.52063 D17 1.52650 0.00000 -0.00000 0.00001 0.00001 1.52651 D18 -0.61624 0.00000 -0.00000 0.00002 0.00001 -0.61623 D19 -2.65763 0.00000 -0.00000 0.00002 0.00001 -2.65762 D20 -0.00026 0.00000 -0.00000 0.00001 0.00000 -0.00026 D21 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13426 D22 -0.00160 -0.00000 -0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 0.00000 -0.00000 0.00000 0.00000 -3.13599 D24 0.00284 -0.00000 0.00000 -0.00001 -0.00000 0.00284 D25 3.13698 0.00000 -0.00000 0.00000 0.00000 3.13698 D26 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 -0.00000 -0.00000 0.00000 -0.00000 -3.12036 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01218 D29 3.14025 -0.00000 0.00000 -0.00001 -0.00000 3.14024 D30 0.90251 0.00000 -0.00000 0.00001 0.00001 0.90251 D31 3.02019 0.00000 -0.00000 0.00001 0.00000 3.02019 D32 -1.14489 -0.00000 -0.00000 0.00001 0.00000 -1.14489 D33 3.03230 0.00000 -0.00000 0.00001 0.00001 3.03231 D34 -1.13320 0.00000 -0.00000 0.00001 0.00000 -1.13320 D35 0.98490 -0.00000 -0.00000 0.00001 0.00000 0.98491 D36 -1.16025 0.00000 -0.00000 0.00001 0.00001 -1.16024 D37 0.95743 0.00000 -0.00000 0.00001 0.00000 0.95743 D38 3.07553 -0.00000 -0.00000 0.00001 0.00000 3.07554 D39 -1.04444 -0.00000 -0.00000 0.00000 0.00000 -1.04444 D40 1.08536 -0.00000 -0.00000 0.00000 0.00000 1.08536 D41 -3.13282 -0.00000 -0.00000 0.00000 0.00000 -3.13282 D42 3.12509 -0.00000 -0.00000 0.00000 0.00000 3.12509 D43 -1.02829 0.00000 -0.00000 0.00000 0.00000 -1.02829 D44 1.03672 -0.00000 -0.00000 0.00000 0.00000 1.03672 D45 1.01570 0.00000 -0.00000 0.00000 0.00000 1.01570 D46 -3.13768 0.00000 -0.00000 0.00000 0.00000 -3.13768 D47 -1.07268 0.00000 -0.00000 0.00000 0.00000 -1.07267 D48 -0.01562 -0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 D51 -1.06034 0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04928 -0.00000 0.00000 -0.00000 -0.00000 1.04928 D54 0.99923 0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 -0.00000 0.00000 0.00000 -1.14491 D58 0.95045 0.00000 -0.00000 0.00001 0.00000 0.95046 D59 3.04298 0.00000 -0.00000 0.00000 0.00000 3.04298 D60 3.07570 -0.00000 -0.00000 0.00000 0.00000 3.07570 D61 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-0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.308083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928232 6.666787 2 9 0 -2.010743 10.807683 2.820762 3 9 0 2.349014 9.406362 -0.071951 4 8 0 1.087310 8.425770 4.448297 5 7 0 1.127533 11.186771 5.096726 6 7 0 2.119160 10.907671 5.972512 7 7 0 2.735344 12.581985 4.589414 8 7 0 -0.487348 7.382554 6.488939 9 7 0 3.761474 4.252747 11.999762 10 6 0 3.055883 11.767493 5.628267 11 6 0 1.517486 12.184087 4.282648 12 6 0 -0.104804 10.428548 5.106727 13 6 0 -0.056366 9.192570 4.169299 14 6 0 -1.346835 8.332253 4.367483 15 6 0 -1.354425 7.107843 3.441622 16 6 0 -1.471174 7.876919 5.798358 17 6 0 -2.190568 7.235618 8.031517 18 6 0 -0.870982 7.018640 7.765207 19 6 0 2.981976 4.723816 11.286253 20 6 0 0.123612 6.437371 8.684352 21 6 0 -0.112473 6.380352 10.061753 22 6 0 0.818390 5.817832 10.916927 23 6 0 2.013416 5.306426 10.402803 24 6 0 2.264312 5.366687 9.029860 25 6 0 1.324675 5.928384 8.182150 26 6 0 0.058721 9.653790 2.719805 27 6 0 1.168858 9.310350 1.952774 28 6 0 1.266857 9.753460 0.645388 29 6 0 0.295525 10.538322 0.050611 30 6 0 -0.817126 10.888812 0.804698 31 6 0 -0.912047 10.444213 2.109792 32 1 0 4.002402 11.814539 6.147880 33 1 0 0.888643 12.583470 3.500066 34 1 0 0.945319 8.005932 5.317356 35 1 0 -2.208104 8.961264 4.132524 36 1 0 -2.740513 7.011510 8.932593 37 1 0 -1.024846 6.794616 10.475511 38 1 0 0.629626 5.779462 11.983393 39 1 0 3.192170 4.971435 8.633060 40 1 0 1.514418 5.970815 7.116916 41 1 0 1.950851 8.701014 2.384536 42 1 0 0.412443 10.864238 -0.975665 43 1 0 -1.611961 11.500811 0.395489 44 1 0 -0.927136 11.085601 4.823356 45 1 0 -0.254340 10.104955 6.136241 46 1 0 -0.464714 6.500674 3.615408 47 1 0 -2.238551 6.494281 3.627259 48 1 0 -1.365818 7.414831 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468543 3.895188 5.601525 2.836406 0.000000 6 N 5.941245 5.196116 6.232358 3.089948 1.352118 7 N 7.653001 5.366714 5.653508 4.473259 2.188389 8 N 2.551933 5.244784 7.428729 2.780660 4.360981 9 N 9.344258 12.670426 13.201554 9.032713 10.132632 10 C 7.223351 5.871457 6.210240 4.053976 2.082861 11 C 6.630914 4.059555 5.231608 3.786480 1.345149 12 C 4.113042 3.000329 5.821064 2.421938 1.446947 13 C 4.043270 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847410 15 C 3.701005 3.808548 5.598557 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320123 9.538665 5.000042 5.935857 18 C 2.540900 6.332727 8.802876 4.100831 5.337430 19 C 8.190255 11.558772 12.301856 8.003241 9.138872 20 C 3.985957 7.618188 9.510003 4.777720 6.036200 21 C 4.702076 8.696932 10.858527 6.093776 7.020738 22 C 6.074454 9.922222 11.660866 6.979745 7.924381 23 C 6.760552 10.195343 11.253557 6.785582 7.969799 24 C 6.291626 9.296958 9.958369 5.633298 7.115841 25 C 4.977299 7.979790 9.015308 4.498327 6.099946 26 C 5.268115 2.371569 3.619470 2.356631 3.023598 27 C 6.426091 3.620120 2.345527 2.648917 3.661569 28 C 7.587672 4.072628 1.343918 4.032011 4.678482 29 C 7.827868 3.614576 2.348014 4.942614 5.155191 30 C 6.912367 2.344316 3.604249 4.792626 4.721438 31 C 5.598895 1.358205 4.058528 3.679693 3.692296 32 H 8.002595 6.945602 6.871630 4.782269 3.124723 33 H 6.827785 3.467176 4.998600 4.269084 2.134750 34 H 4.145759 4.777142 5.742490 0.975546 3.193684 35 H 2.841847 2.273529 6.216352 3.353538 4.124201 36 H 2.455347 7.231734 10.616987 6.063108 6.863561 37 H 4.426093 8.698959 11.377745 6.591599 7.270151 38 H 6.772662 10.779998 12.705983 7.999381 8.770010 39 H 7.115432 9.742428 9.805952 5.820233 7.443036 40 H 4.917229 7.367428 8.011201 3.651131 5.606875 41 H 6.571765 4.508056 2.586576 2.254012 3.769988 42 H 8.859716 4.504208 2.586969 5.985059 6.122851 43 H 7.344889 2.553704 4.504946 5.759097 5.450236 44 H 4.190045 2.293866 6.125115 3.357583 2.075242 45 H 3.523584 3.817221 6.768096 2.732918 2.039728 46 H 4.200580 4.644566 5.473271 2.609306 5.166145 47 H 3.440304 4.394061 6.573440 3.932697 5.958969 48 H 4.593690 3.479810 4.883599 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414411 6.405312 0.000000 9 N 9.127593 11.195642 7.630029 0.000000 10 C 1.317288 1.358439 5.702888 9.877511 0.000000 11 C 2.201565 1.317425 5.651707 11.291390 2.085883 12 C 2.434165 3.601575 3.366739 10.030083 3.471991 13 C 3.305460 4.411154 2.973656 10.014684 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724891 15 C 5.736714 6.928915 3.180162 10.371391 6.778243 16 C 4.701732 6.426039 1.299698 8.886656 5.971578 17 C 6.024719 8.043403 2.302629 7.750567 7.337490 18 C 5.222955 7.351330 1.381473 6.858664 6.522146 19 C 8.198802 10.327599 6.489940 1.156987 9.035024 20 C 5.596416 7.832365 2.467079 5.385032 6.807942 21 C 6.496052 8.747388 3.729603 4.825977 7.662609 22 C 7.214271 9.458641 4.874463 3.504821 8.268904 23 C 7.142311 9.340794 5.087480 2.591568 8.101131 24 C 6.330162 8.485279 4.253426 3.507516 7.291622 25 C 5.505180 7.692083 2.874891 4.829069 6.604135 26 C 4.049411 4.385667 4.434306 11.357783 4.680799 27 C 4.428634 4.484344 5.199635 11.543092 4.807043 28 C 5.516962 5.070734 6.545649 12.860900 5.664453 29 C 6.207332 5.543465 7.212754 13.939277 6.343554 30 C 5.943773 5.459940 6.686793 13.796028 6.248127 31 C 4.931897 4.901230 5.360135 12.569310 5.465821 32 H 2.097562 2.150169 6.317964 9.564689 1.080791 33 H 3.230396 2.144058 6.154367 12.243322 3.145152 34 H 3.198003 4.967328 1.952879 8.165272 4.324407 35 H 5.089133 6.144595 3.317532 10.940723 6.149937 36 H 6.896273 8.937473 3.344529 7.700269 8.193666 37 H 6.861414 9.070767 4.065382 5.629680 8.054666 38 H 8.040394 10.265441 5.831514 3.484193 9.062608 39 H 6.593085 8.630193 4.893833 3.489312 7.431943 40 H 5.103717 7.182374 2.528720 5.642978 6.180103 41 H 4.215594 4.531980 4.952704 10.747930 4.598497 42 H 7.154854 6.270297 8.285654 14.942876 7.170465 43 H 6.736191 6.136531 7.440090 14.699231 7.017254 44 H 3.260696 3.963289 4.084132 10.962288 4.120352 45 H 2.510908 4.179301 2.755024 9.206301 3.738936 46 H 5.626186 6.940562 3.005895 9.654597 6.647224 47 H 6.630827 7.919944 3.470584 10.541517 7.735750 48 H 6.094850 6.952458 4.187745 11.337946 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892660 3.919338 2.561358 1.535075 0.000000 16 C 5.457211 2.975925 2.527142 1.506716 2.481796 17 C 7.231254 4.806206 4.827133 3.916586 4.667183 18 C 6.671944 4.391129 4.280201 3.673765 4.351443 19 C 10.336869 8.958724 8.936012 8.923498 9.275030 20 C 7.371745 5.364799 5.292373 4.938437 5.488200 21 C 8.350938 6.398456 6.529374 6.144777 6.774793 22 C 9.221258 7.474585 7.595034 7.342053 7.890845 23 C 9.219787 7.666252 7.631689 7.541353 7.940119 24 C 8.340907 6.828333 6.606662 6.600965 6.881518 25 C 7.374084 5.634991 5.353985 5.240920 5.571472 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764998 4.657181 29 C 4.702325 5.073127 4.347236 5.118541 5.097987 30 C 4.384550 4.384826 3.844026 4.417015 4.640883 31 C 3.694738 3.103788 2.557414 3.121951 3.619508 32 H 3.128972 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865656 3.583172 4.880842 5.917539 34 H 4.342232 2.648810 1.931196 2.502542 3.100607 35 H 4.928402 2.743331 2.164447 1.092082 2.154363 36 H 8.155250 5.767181 5.886480 4.952468 5.664034 37 H 8.594266 6.547961 6.815897 6.306823 7.048569 38 H 10.055297 8.333183 8.554528 8.271955 8.869211 39 H 8.587957 7.285956 6.949542 7.077629 7.224043 40 H 6.829190 5.151129 4.640637 4.617634 4.799049 41 H 3.990291 3.823665 2.730554 3.865592 3.818439 42 H 5.532899 6.119874 5.430001 6.168893 6.061746 43 H 5.036895 5.061327 4.689296 5.087906 5.351955 44 H 2.734084 1.090068 2.183941 2.822214 4.232531 45 H 3.301206 1.089483 2.177270 2.732129 4.177780 46 H 6.056031 4.216843 2.778461 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434583 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254690 5.767533 10.306992 6.776827 27 C 4.879857 7.248543 6.572461 10.556397 7.393286 28 C 6.129544 8.535117 7.920948 11.893988 8.770883 29 C 6.575779 8.987957 8.559432 12.933102 9.559750 30 C 5.868212 8.213349 7.964284 12.739833 9.098861 31 C 4.528701 6.855401 6.612106 11.493206 7.768668 32 H 6.751818 7.928903 7.026113 8.816037 7.098777 33 H 5.744780 7.656051 7.228764 11.259703 8.076919 34 H 2.467274 4.218275 3.204007 7.109711 3.804240 35 H 2.119875 4.263838 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821447 2.743446 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304343 9.804177 6.939061 42 H 7.639337 10.053452 9.635281 13.952130 10.629982 43 H 6.507181 8.765591 8.657462 13.625002 9.866909 44 H 3.397388 5.168262 5.019742 9.875349 6.133303 45 H 2.561053 3.946410 3.543884 8.121146 4.481840 46 H 2.769888 4.797993 4.201687 8.595275 5.103365 47 H 2.685931 4.466472 4.389511 9.436558 5.581867 48 H 3.436698 5.699854 5.407990 10.257105 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082097 9.041508 7.941076 6.731902 27 C 8.716779 9.626866 9.388699 8.175429 7.089929 28 C 10.096947 11.008851 10.748982 9.515149 8.452061 29 C 10.847955 11.858888 11.725687 10.547456 9.403861 30 C 10.320650 11.430089 11.458561 10.375087 9.144395 31 C 8.965933 10.097695 10.184754 9.151933 7.891081 32 H 7.860089 8.297122 8.025956 7.273346 6.779034 33 H 9.084967 10.039353 10.092980 9.195273 8.148755 34 H 5.125498 6.013243 5.855760 4.742156 3.559095 35 H 6.797686 8.066533 8.396158 7.543699 6.170766 36 H 2.929156 4.245967 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281451 9.077274 8.707453 7.441527 6.456927 42 H 11.924989 12.925354 12.764087 11.565597 10.443199 43 H 11.041025 12.202603 12.315036 11.278535 10.015382 44 H 7.088289 8.241836 8.554294 7.783701 6.553552 45 H 5.413172 6.510386 6.809710 6.096542 4.911494 46 H 6.457083 7.444784 7.323666 6.168452 4.938073 47 H 6.777603 7.933583 8.086916 7.122875 5.810667 48 H 7.837591 8.941644 8.944136 7.835866 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481410 7.248886 7.254958 33 H 3.143343 3.631246 4.037473 4.053783 3.611997 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308631 8.323805 9.604951 10.027240 9.208452 37 H 8.336664 9.153048 10.518459 11.155144 10.503819 38 H 10.057356 10.647594 12.031171 12.851056 12.375855 39 H 8.167591 8.218650 9.506708 10.631990 10.600617 40 H 5.917596 6.159567 7.500024 8.501793 8.334680 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319371 3.650642 4.732861 5.439516 5.223030 47 H 4.010414 4.727005 5.639299 5.963909 5.412874 48 H 2.673588 3.195730 3.931863 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953889 4.925405 0.000000 35 H 2.823180 7.125534 4.807309 3.501508 0.000000 36 H 7.853493 8.734451 8.586610 5.257772 5.208231 37 H 9.127844 8.318729 9.264400 5.652910 6.806464 38 H 11.028357 9.047153 10.877888 7.035117 8.933796 39 H 9.452456 7.325345 9.465566 5.024978 8.083101 40 H 7.139349 6.424812 7.563095 2.775606 5.630857 41 H 3.363095 5.297702 4.176859 3.177368 4.518860 42 H 3.383894 8.033416 4.818163 6.932243 6.048320 43 H 2.131928 8.044222 4.130808 6.555810 4.557425 44 H 2.788375 5.156168 2.700326 3.637923 2.575060 45 H 4.093894 4.587229 3.794583 2.552578 3.023261 46 H 4.244819 7.389568 6.232599 2.674065 3.059627 47 H 4.434443 8.579520 6.846440 3.908777 2.518377 48 H 3.076381 7.890698 5.746278 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317574 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829100 10.120235 7.382052 5.480865 42 H 11.088654 12.237527 13.922619 11.609463 9.521020 43 H 9.711314 11.140010 13.116328 11.557250 9.248388 44 H 6.064024 7.097109 9.046809 8.298528 6.114135 45 H 4.854900 5.511922 7.326696 6.668251 4.602319 46 H 5.806262 6.889206 8.470000 6.394389 4.056880 47 H 5.354070 6.961453 8.863542 7.541209 5.151358 48 H 6.693218 8.111949 9.929913 8.103402 5.716834 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955847 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491633 6.394377 6.056850 4.763877 4.403374 47 H 4.895419 6.878314 5.991853 4.922466 4.823801 48 H 3.557340 5.139904 4.555420 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940038038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1364 733. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000190 -0.000000437 -0.000000471 2 9 0.000000097 0.000000103 -0.000000022 3 9 0.000000653 0.000000832 0.000000324 4 8 0.000000243 0.000000172 0.000000095 5 7 -0.000000589 0.000000670 0.000000774 6 7 0.000000016 -0.000000293 0.000000060 7 7 -0.000000398 0.000000516 0.000001015 8 7 -0.000000186 -0.000000193 -0.000000391 9 7 -0.000000438 -0.000000478 -0.000000094 10 6 -0.000000226 0.000000408 0.000000952 11 6 -0.000000161 -0.000000411 0.000000116 12 6 -0.000000104 0.000000099 0.000000159 13 6 -0.000000068 0.000000116 0.000000072 14 6 0.000000236 0.000000212 -0.000000218 15 6 0.000000270 0.000000058 -0.000000347 16 6 0.000000176 -0.000000410 -0.000000243 17 6 -0.000000255 -0.000000544 -0.000000492 18 6 -0.000000073 -0.000000374 -0.000000297 19 6 -0.000000396 -0.000000364 -0.000000182 20 6 -0.000000223 -0.000000394 -0.000000278 21 6 -0.000000373 -0.000000651 -0.000000238 22 6 -0.000000433 -0.000000602 -0.000000308 23 6 -0.000000245 -0.000000500 -0.000000097 24 6 -0.000000191 -0.000000259 -0.000000081 25 6 -0.000000027 -0.000000199 -0.000000239 26 6 0.000000255 0.000000282 0.000000094 27 6 0.000000389 0.000000455 0.000000220 28 6 0.000000386 0.000000714 0.000000309 29 6 0.000000518 0.000000621 0.000000193 30 6 0.000000365 0.000000420 0.000000179 31 6 0.000000250 0.000000318 0.000000031 32 1 -0.000000356 0.000000281 0.000000879 33 1 -0.000000098 0.000000314 0.000000579 34 1 0.000000112 0.000000084 -0.000000034 35 1 0.000000116 -0.000000065 -0.000000256 36 1 -0.000000287 -0.000000653 -0.000000562 37 1 -0.000000437 -0.000000730 -0.000000363 38 1 -0.000000562 -0.000000751 -0.000000289 39 1 -0.000000037 -0.000000087 -0.000000076 40 1 0.000000055 -0.000000065 -0.000000136 41 1 0.000000364 0.000000523 0.000000235 42 1 0.000000576 0.000000765 0.000000304 43 1 0.000000335 0.000000416 0.000000128 44 1 -0.000000196 -0.000000060 0.000000141 45 1 -0.000000267 -0.000000169 0.000000112 46 1 0.000000463 0.000000146 -0.000000325 47 1 0.000000449 -0.000000023 -0.000000567 48 1 0.000000491 0.000000187 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001015 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 0.000000341 RMS 0.000000059 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.09D-11 DEPred=-1.31D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.86949272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 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D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.527155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973912 7.928240 6.666794 2 9 0 -2.010737 10.807694 2.820762 3 9 0 2.349007 9.406335 -0.071952 4 8 0 1.087305 8.425766 4.448297 5 7 0 1.127545 11.186768 5.096719 6 7 0 2.119180 10.907660 5.972494 7 7 0 2.735361 12.581972 4.589393 8 7 0 -0.487354 7.382563 6.488946 9 7 0 3.761480 4.252752 11.999759 10 6 0 3.055904 11.767479 5.628244 11 6 0 1.517499 12.184078 4.282634 12 6 0 -0.104796 10.428552 5.106727 13 6 0 -0.056368 9.192572 4.169302 14 6 0 -1.346842 8.332265 4.367491 15 6 0 -1.354445 7.107854 3.441631 16 6 0 -1.471179 7.876929 5.798365 17 6 0 -2.190574 7.235623 8.031523 18 6 0 -0.870987 7.018645 7.765213 19 6 0 2.981981 4.723821 11.286252 20 6 0 0.123609 6.437375 8.684356 21 6 0 -0.112511 6.380275 10.061748 22 6 0 0.818354 5.817756 10.916920 23 6 0 2.013419 5.306430 10.402804 24 6 0 2.264349 5.366772 9.029871 25 6 0 1.324709 5.928467 8.182163 26 6 0 0.058719 9.653787 2.719806 27 6 0 1.168853 9.310338 1.952775 28 6 0 1.266853 9.753443 0.645387 29 6 0 0.295525 10.538308 0.050609 30 6 0 -0.817122 10.888809 0.804696 31 6 0 -0.912044 10.444215 2.109792 32 1 0 4.002428 11.814520 6.147849 33 1 0 0.888653 12.583466 3.500058 34 1 0 0.945315 8.005931 5.317358 35 1 0 -2.208107 8.961282 4.132536 36 1 0 -2.740520 7.011518 8.932598 37 1 0 -1.024915 6.794471 10.475504 38 1 0 0.629562 5.779323 11.983379 39 1 0 3.192237 4.971583 8.633077 40 1 0 1.514481 5.970958 7.116937 41 1 0 1.950844 8.701000 2.384539 42 1 0 0.412444 10.864221 -0.975669 43 1 0 -1.611955 11.500811 0.395487 44 1 0 -0.927126 11.085608 4.823357 45 1 0 -0.254330 10.104962 6.136243 46 1 0 -0.464734 6.500682 3.615410 47 1 0 -2.238571 6.494294 3.627276 48 1 0 -1.365846 7.414839 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900095 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654326 4.233240 4.794377 0.000000 5 N 5.468554 3.895188 5.601524 2.836407 0.000000 6 N 5.941261 5.196116 6.232345 3.089942 1.352118 7 N 7.653013 5.366709 5.653501 4.473258 2.188389 8 N 2.551933 5.244787 7.428726 2.780660 4.360983 9 N 9.344262 12.670428 13.201541 9.032709 10.132628 10 C 7.223367 5.871456 6.210228 4.053974 2.082862 11 C 6.630923 4.059551 5.231604 3.786478 1.345149 12 C 4.113052 3.000333 5.821064 2.421939 1.446947 13 C 4.043274 2.871713 4.880548 1.404926 2.497714 14 C 2.845591 2.993472 5.875506 2.437282 3.847409 15 C 3.700998 3.808545 5.598557 2.951680 5.053428 16 C 1.736377 4.212674 7.168928 2.944444 4.266229 17 C 1.719250 6.320132 9.538663 5.000044 5.935868 18 C 2.540901 6.332734 8.802873 4.100833 5.337438 19 C 8.190259 11.558774 12.301844 8.003238 9.138869 20 C 3.985959 7.618193 9.509998 4.777720 6.036205 21 C 4.702076 8.696964 10.858545 6.093803 7.020800 22 C 6.074454 9.922249 11.660879 6.979767 7.924433 23 C 6.760556 10.195347 11.253548 6.785580 7.969798 24 C 6.291632 9.296937 9.958334 5.633268 7.115783 25 C 4.977306 7.979767 9.015274 4.498291 6.099883 26 C 5.268119 2.371570 3.619470 2.356630 3.023597 27 C 6.426093 3.620120 2.345527 2.648914 3.661568 28 C 7.587674 4.072628 1.343918 4.032007 4.678481 29 C 7.827872 3.614576 2.348014 4.942611 5.155190 30 C 6.912373 2.344316 3.604249 4.792625 4.721437 31 C 5.598901 1.358205 4.058528 3.679693 3.692295 32 H 8.002612 6.945600 6.871614 4.782267 3.124724 33 H 6.827793 3.467171 4.998604 4.269085 2.134751 34 H 4.145763 4.777145 5.742486 0.975546 3.193684 35 H 2.841847 2.273531 6.216355 3.353539 4.124198 36 H 2.455345 7.231741 10.616985 6.063111 6.863572 37 H 4.426092 8.699016 11.377786 6.591648 7.270260 38 H 6.772661 10.780039 12.706010 7.999416 8.770093 39 H 7.115439 9.742388 9.805895 5.820180 7.442936 40 H 4.917240 7.367380 8.011140 3.651055 5.606752 41 H 6.571764 4.508057 2.586577 2.254007 3.769986 42 H 8.859719 4.504208 2.586969 5.985056 6.122851 43 H 7.344896 2.553703 4.504947 5.759095 5.450235 44 H 4.190056 2.293870 6.125117 3.357583 2.075242 45 H 3.523595 3.817225 6.768096 2.732919 2.039729 46 H 4.200576 4.644560 5.473262 2.609305 5.166143 47 H 3.440290 4.394063 6.573442 3.932697 5.958969 48 H 4.593682 3.479805 4.883605 3.355292 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405314 0.000000 9 N 9.127588 11.195639 7.630030 0.000000 10 C 1.317289 1.358439 5.702892 9.877508 0.000000 11 C 2.201565 1.317425 5.651707 11.291386 2.085884 12 C 2.434166 3.601574 3.366739 10.030079 3.471992 13 C 3.305456 4.411152 2.973656 10.014681 4.294752 14 C 4.606735 5.896917 2.478150 10.049323 5.724890 15 C 5.736712 6.928913 3.180163 10.371396 6.778242 16 C 4.701737 6.426042 1.299697 8.886657 5.971583 17 C 6.024735 8.043416 2.302628 7.750572 7.337507 18 C 5.222967 7.351339 1.381473 6.858665 6.522158 19 C 8.198799 10.327597 6.489941 1.156987 9.035023 20 C 5.596423 7.832372 2.467080 5.385033 6.807951 21 C 6.496127 8.747462 3.729612 4.825977 7.662688 22 C 7.214334 9.458707 4.874469 3.504821 8.268974 23 C 7.142311 9.340795 5.087482 2.591568 8.101133 24 C 6.330093 8.485211 4.253420 3.507517 7.291549 25 C 5.505105 7.692012 2.874882 4.829070 6.604059 26 C 4.049405 4.385662 4.434306 11.357779 4.680793 27 C 4.428623 4.484338 5.199633 11.543083 4.807034 28 C 5.516951 5.070727 6.545647 12.860891 5.664442 29 C 6.207323 5.543457 7.212753 13.939270 6.343545 30 C 5.943767 5.459933 6.686793 13.796024 6.248120 31 C 4.931893 4.901223 5.360136 12.569307 5.465816 32 H 2.097562 2.150169 6.317969 9.564687 1.080792 33 H 3.230397 2.144057 6.154367 12.243318 3.145152 34 H 3.197998 4.967328 1.952881 8.165269 4.324405 35 H 5.089130 6.144590 3.317531 10.940723 6.149935 36 H 6.896291 8.937487 3.344529 7.700278 8.193685 37 H 6.861542 9.070895 4.065399 5.629678 8.054802 38 H 8.040493 10.265546 5.831524 3.484193 9.062720 39 H 6.592963 8.630071 4.893823 3.489313 7.431811 40 H 5.103571 7.182237 2.528703 5.642977 6.179955 41 H 4.215580 4.531974 4.952700 10.747919 4.598486 42 H 7.154845 6.270289 8.285653 14.942867 7.170455 43 H 6.736186 6.136523 7.440090 14.699228 7.017247 44 H 3.260699 3.963288 4.084131 10.962285 4.120354 45 H 2.510914 4.179303 2.755024 9.206298 3.738941 46 H 5.626181 6.940557 3.005899 9.654604 6.647221 47 H 6.630825 7.919942 3.470581 10.541517 7.735749 48 H 6.094851 6.952459 4.187749 11.337953 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382160 1.552018 0.000000 14 C 4.800845 2.546285 1.563563 0.000000 15 C 5.892656 3.919338 2.561359 1.535076 0.000000 16 C 5.457212 2.975928 2.527143 1.506716 2.481794 17 C 7.231264 4.806215 4.827135 3.916585 4.667177 18 C 6.671950 4.391135 4.280203 3.673766 4.351442 19 C 10.336866 8.958720 8.936010 8.923499 9.275035 20 C 7.371749 5.364802 5.292374 4.938437 5.488201 21 C 8.351001 6.398504 6.529402 6.144787 6.774786 22 C 9.221313 7.474624 7.595056 7.342061 7.890840 23 C 9.219786 7.666250 7.631688 7.541355 7.940123 24 C 8.340846 6.828289 6.606634 6.600958 6.881531 25 C 7.374019 5.634941 5.353952 5.240912 5.571486 26 C 3.312528 2.514834 1.525451 2.537102 2.999973 27 C 3.715935 3.580502 2.535355 3.621629 3.665332 28 C 4.381823 4.716009 3.805715 4.764998 4.657180 29 C 4.702320 5.073128 4.347236 5.118541 5.097985 30 C 4.384544 4.384828 3.844026 4.417015 4.640880 31 C 3.694732 3.103790 2.557415 3.121952 3.619505 32 H 3.128973 4.458041 5.221407 6.626497 7.627084 33 H 1.080455 2.865655 3.583171 4.880839 5.917536 34 H 4.342229 2.648809 1.931196 2.502544 3.100611 35 H 4.928396 2.743328 2.164446 1.092082 2.154364 36 H 8.155261 5.767189 5.886482 4.952466 5.664028 37 H 8.594380 6.548048 6.815949 6.306844 7.048558 38 H 10.055386 8.333244 8.554564 8.271967 8.869201 39 H 8.587850 7.285882 6.949494 7.077616 7.224062 40 H 6.829065 5.151033 4.640572 4.617618 4.799077 41 H 3.990286 3.823663 2.730553 3.865591 3.818441 42 H 5.532894 6.119876 5.430001 6.168893 6.061743 43 H 5.036889 5.061329 4.689296 5.087906 5.351951 44 H 2.734082 1.090068 2.183940 2.822211 4.232529 45 H 3.301207 1.089484 2.177269 2.732127 4.177779 46 H 6.056023 4.216840 2.778458 2.167587 1.091074 47 H 6.849174 4.713826 3.512335 2.172840 1.092061 48 H 5.884245 4.246041 2.832837 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607400 5.701692 0.000000 20 C 3.597862 2.533542 1.473743 4.228051 0.000000 21 C 4.718304 3.028495 2.501375 3.717409 1.398650 22 C 5.973421 4.403353 3.772170 2.452423 2.418872 23 C 6.320660 5.197914 4.267125 1.434582 2.793471 24 C 5.540550 4.933117 3.762762 2.453494 2.418335 25 C 4.158844 3.753473 2.486647 3.719286 1.397794 26 C 3.869798 6.254692 5.767535 10.306988 6.776826 27 C 4.879856 7.248542 6.572460 10.556389 7.393283 28 C 6.129544 8.535117 7.920947 11.893979 8.770880 29 C 6.575780 8.987959 8.559433 12.933096 9.559749 30 C 5.868215 8.213353 7.964287 12.739830 9.098862 31 C 4.528704 6.855406 6.612110 11.493204 7.768670 32 H 6.751825 7.928922 7.026127 8.816037 7.098789 33 H 5.744781 7.656059 7.228770 11.259700 8.076922 34 H 2.467276 4.218277 3.204010 7.109708 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490499 1.079167 2.204086 6.596989 2.931638 37 H 4.821462 2.743432 2.723899 4.582589 2.157507 38 H 6.860572 5.068643 4.645480 2.670945 3.401848 39 H 6.182562 5.870468 4.631785 2.673000 3.401125 40 H 3.779619 4.020358 2.684840 4.592613 2.146829 41 H 4.903422 7.154516 6.304340 9.804166 6.939055 42 H 7.639338 10.053453 9.635282 13.952122 10.629980 43 H 6.507183 8.765596 8.657466 13.624999 9.866911 44 H 3.397389 5.168270 5.019747 9.875345 6.133305 45 H 2.561056 3.946420 3.543891 8.121144 4.481843 46 H 2.769888 4.797990 4.201689 8.595283 5.103368 47 H 2.685926 4.466459 4.389504 9.436558 5.581862 48 H 3.436697 5.699848 5.407991 10.257112 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040480 9.082118 9.041505 7.941047 6.731871 27 C 8.716800 9.626883 9.388693 8.175397 7.089895 28 C 10.096968 11.008868 10.748975 9.515117 8.452028 29 C 10.847979 11.858907 11.725683 10.547427 9.403830 30 C 10.320677 11.430111 11.458559 10.375060 9.144367 31 C 8.965962 10.097718 10.184753 9.151907 7.891054 32 H 7.860175 8.297201 8.025960 7.273268 6.778955 33 H 9.085026 10.039403 10.092980 9.195219 8.148697 34 H 5.125524 6.013263 5.855759 4.742127 3.559059 35 H 6.797696 8.066541 8.396158 7.543690 6.170756 36 H 2.929143 4.245962 5.260111 5.269096 4.273435 37 H 1.084082 2.132244 3.383936 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866256 3.389315 2.141650 1.082832 41 H 8.281470 9.077288 8.707444 7.441492 6.456890 42 H 11.925013 12.925372 12.764082 11.565567 10.443169 43 H 11.041052 12.202626 12.315035 11.278509 10.015355 44 H 7.088335 8.241873 8.554292 7.783660 6.553506 45 H 5.413225 6.510427 6.809709 6.096497 4.911442 46 H 6.457076 7.444780 7.323673 6.168471 4.938094 47 H 6.777577 7.933562 8.086916 7.122895 5.810690 48 H 7.837589 8.941643 8.944142 7.835878 6.553272 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654475 5.647895 6.481396 7.248875 7.254949 33 H 3.143342 3.631248 4.037476 4.053784 3.611995 34 H 3.201368 3.615503 4.998449 5.879949 5.637489 35 H 2.759324 4.034483 4.986289 5.041559 4.089587 36 H 7.308633 8.323804 9.604950 10.027241 9.208455 37 H 8.336714 9.153093 10.518503 11.155192 10.503871 38 H 10.057391 10.647624 12.031202 12.851090 12.375891 39 H 8.167542 8.218595 9.506654 10.631939 10.600569 40 H 5.917536 6.159503 7.499964 8.501737 8.334627 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903432 4.957171 4.024981 45 H 3.460289 4.489797 5.708507 6.125771 5.418167 46 H 3.319364 3.650634 4.732851 5.439506 5.223021 47 H 4.010416 4.727006 5.639300 5.963911 5.412877 48 H 2.673592 3.195737 3.931867 4.243826 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122778 4.159047 0.000000 34 H 4.436608 4.953888 4.925405 0.000000 35 H 2.823183 7.125532 4.807304 3.501509 0.000000 36 H 7.853498 8.734473 8.586618 5.257776 5.208228 37 H 9.127897 8.318874 9.264505 5.652956 6.806486 38 H 11.028394 9.047278 10.877969 7.035149 8.933809 39 H 9.452410 7.325200 9.465470 5.024929 8.083086 40 H 7.139296 6.424658 7.562984 2.775527 5.630838 41 H 3.363095 5.297689 4.176862 3.177363 4.518862 42 H 3.383894 8.033403 4.818165 6.932240 6.048324 43 H 2.131927 8.044214 4.130804 6.555809 4.557428 44 H 2.788378 5.156170 2.700324 3.637923 2.575055 45 H 4.093896 4.587234 3.794583 2.552577 3.023258 46 H 4.244811 7.389564 6.232593 2.674068 3.059627 47 H 4.434445 8.579519 6.846439 3.908778 2.518381 48 H 3.076380 7.890700 5.746278 3.772787 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317535 0.000000 38 H 4.709885 2.457947 0.000000 39 H 6.280816 4.949932 4.294679 0.000000 40 H 4.741775 4.290301 4.949956 2.472306 0.000000 41 H 8.230451 8.829140 10.120262 7.381994 5.480796 42 H 11.088655 12.237574 13.922652 11.609411 9.520965 43 H 9.711318 11.140063 13.116366 11.557204 9.248338 44 H 6.064031 7.097195 9.046869 8.298458 6.114049 45 H 4.854909 5.512018 7.326760 6.668177 4.602221 46 H 5.806259 6.889195 8.469991 6.394416 4.056919 47 H 5.354056 6.961414 8.863510 7.541244 5.151408 48 H 6.693211 8.111944 9.929908 8.103419 5.716856 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462836 5.955851 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491627 6.394366 6.056840 4.763873 4.403373 47 H 4.895420 6.878316 5.991855 4.922465 4.823799 48 H 3.557350 5.139904 4.555415 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941884490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000046 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2290. 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 4.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000119 -0.000000422 -0.000000500 2 9 0.000000197 0.000000065 0.000000075 3 9 0.000000531 0.000000886 0.000000428 4 8 -0.000000109 0.000000187 0.000000156 5 7 0.000000347 -0.000000391 0.000000118 6 7 -0.000000705 0.000000396 0.000000908 7 7 -0.000000259 0.000000288 0.000000583 8 7 0.000000185 -0.000000269 0.000000069 9 7 -0.000000340 -0.000000484 -0.000000013 10 6 -0.000000508 -0.000000007 0.000000452 11 6 -0.000000038 0.000000976 0.000000950 12 6 -0.000000295 -0.000000170 0.000000265 13 6 0.000000418 0.000000138 -0.000000231 14 6 -0.000000009 -0.000000288 -0.000000260 15 6 0.000000690 0.000000123 -0.000000423 16 6 -0.000000083 -0.000000055 -0.000000423 17 6 -0.000000148 -0.000000730 -0.000000377 18 6 -0.000000217 -0.000000263 -0.000000474 19 6 -0.000000353 -0.000000482 -0.000000121 20 6 -0.000000181 -0.000000467 -0.000000175 21 6 -0.000000363 -0.000000477 -0.000000461 22 6 -0.000000273 -0.000000698 -0.000000195 23 6 -0.000000497 -0.000000302 -0.000000289 24 6 -0.000000026 -0.000000282 -0.000000105 25 6 -0.000000343 -0.000000248 -0.000000097 26 6 0.000000098 0.000000367 0.000000131 27 6 0.000000290 0.000000599 0.000000157 28 6 0.000000640 0.000000563 0.000000138 29 6 0.000000444 0.000000689 0.000000357 30 6 0.000000334 0.000000466 0.000000039 31 6 0.000000234 0.000000145 0.000000212 32 1 -0.000000455 0.000000246 0.000000819 33 1 -0.000000205 0.000000207 0.000000540 34 1 -0.000000008 0.000000062 0.000000094 35 1 0.000000169 -0.000000094 -0.000000330 36 1 -0.000000261 -0.000000750 -0.000000515 37 1 -0.000000500 -0.000000648 -0.000000437 38 1 -0.000000516 -0.000000735 -0.000000328 39 1 -0.000000137 -0.000000119 -0.000000034 40 1 -0.000000020 -0.000000067 -0.000000222 41 1 0.000000365 0.000000501 0.000000160 42 1 0.000000574 0.000000776 0.000000244 43 1 0.000000385 0.000000405 0.000000068 44 1 -0.000000145 0.000000039 0.000000104 45 1 -0.000000131 -0.000000102 0.000000121 46 1 0.000000307 0.000000161 -0.000000360 47 1 0.000000328 -0.000000024 -0.000000534 48 1 0.000000469 0.000000290 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000976 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 0.000000342 RMS 0.000000098 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= -5.46D-12 DEPred=-2.53D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.36528725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33648 0.66352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.810304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928234 6.666789 2 9 0 -2.010740 10.807687 2.820763 3 9 0 2.349011 9.406353 -0.071952 4 8 0 1.087309 8.425769 4.448296 5 7 0 1.127537 11.186770 5.096724 6 7 0 2.119167 10.907667 5.972506 7 7 0 2.735349 12.581982 4.589408 8 7 0 -0.487349 7.382556 6.488941 9 7 0 3.761475 4.252747 11.999761 10 6 0 3.055890 11.767489 5.628260 11 6 0 1.517490 12.184084 4.282643 12 6 0 -0.104801 10.428549 5.106726 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346837 8.332257 4.367485 15 6 0 -1.354432 7.107847 3.441625 16 6 0 -1.471175 7.876922 5.798360 17 6 0 -2.190570 7.235620 8.031519 18 6 0 -0.870983 7.018642 7.765209 19 6 0 2.981977 4.723817 11.286253 20 6 0 0.123611 6.437373 8.684354 21 6 0 -0.112486 6.380327 10.061752 22 6 0 0.818378 5.817807 10.916925 23 6 0 2.013417 5.306427 10.402803 24 6 0 2.264325 5.366714 9.029864 25 6 0 1.324686 5.928411 8.182155 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168856 9.310346 1.952774 28 6 0 1.266855 9.753454 0.645387 29 6 0 0.295524 10.538317 0.050610 30 6 0 -0.817125 10.888811 0.804697 31 6 0 -0.912046 10.444213 2.109792 32 1 0 4.002410 11.814534 6.147871 33 1 0 0.888647 12.583468 3.500064 34 1 0 0.945318 8.005931 5.317357 35 1 0 -2.208104 8.961270 4.132528 36 1 0 -2.740515 7.011513 8.932595 37 1 0 -1.024869 6.794569 10.475509 38 1 0 0.629605 5.779417 11.983389 39 1 0 3.192192 4.971483 8.633066 40 1 0 1.514439 5.970862 7.116923 41 1 0 1.950849 8.701009 2.384536 42 1 0 0.412442 10.864232 -0.975667 43 1 0 -1.611960 11.500811 0.395488 44 1 0 -0.927133 11.085603 4.823356 45 1 0 -0.254336 10.104957 6.136241 46 1 0 -0.464721 6.500677 3.615408 47 1 0 -2.238558 6.494286 3.627264 48 1 0 -1.365828 7.414835 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900087 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794380 0.000000 5 N 5.468546 3.895187 5.601526 2.836407 0.000000 6 N 5.941250 5.196115 6.232354 3.089945 1.352118 7 N 7.653005 5.366712 5.653508 4.473260 2.188389 8 N 2.551933 5.244785 7.428728 2.780660 4.360982 9 N 9.344259 12.670427 13.201552 9.032713 10.132632 10 C 7.223356 5.871457 6.210238 4.053976 2.082861 11 C 6.630917 4.059553 5.231607 3.786480 1.345149 12 C 4.113045 3.000330 5.821064 2.421939 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701003 3.808546 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266227 17 C 1.719250 6.320125 9.538664 5.000043 5.935861 18 C 2.540900 6.332729 8.802875 4.100832 5.337433 19 C 8.190256 11.558773 12.301854 8.003241 9.138872 20 C 3.985957 7.618189 9.510002 4.777721 6.036202 21 C 4.702076 8.696942 10.858533 6.093785 7.020759 22 C 6.074454 9.922230 11.660871 6.979753 7.924398 23 C 6.760553 10.195344 11.253556 6.785582 7.969799 24 C 6.291628 9.296951 9.958359 5.633289 7.115822 25 C 4.977301 7.979782 9.015298 4.498315 6.099925 26 C 5.268116 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827869 3.614576 2.348014 4.942613 5.155191 30 C 6.912369 2.344316 3.604249 4.792626 4.721438 31 C 5.598896 1.358205 4.058528 3.679693 3.692295 32 H 8.002600 6.945601 6.871628 4.782269 3.124724 33 H 6.827787 3.467174 4.998602 4.269084 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193684 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231736 10.616986 6.063109 6.863564 37 H 4.426092 8.698976 11.377759 6.591616 7.270186 38 H 6.772662 10.780011 12.705993 7.999393 8.770038 39 H 7.115434 9.742415 9.805935 5.820217 7.443004 40 H 4.917232 7.367412 8.011182 3.651106 5.606834 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859716 4.504208 2.586969 5.985058 6.122852 43 H 7.344890 2.553704 4.504946 5.759096 5.450236 44 H 4.190049 2.293866 6.125115 3.357583 2.075242 45 H 3.523587 3.817222 6.768096 2.732919 2.039728 46 H 4.200579 4.644564 5.473268 2.609306 5.166144 47 H 3.440299 4.394061 6.573440 3.932697 5.958968 48 H 4.593687 3.479807 4.883600 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414412 6.405313 0.000000 9 N 9.127592 11.195642 7.630030 0.000000 10 C 1.317289 1.358439 5.702890 9.877511 0.000000 11 C 2.201565 1.317425 5.651707 11.291390 2.085883 12 C 2.434166 3.601575 3.366739 10.030083 3.471991 13 C 3.305458 4.411154 2.973657 10.014684 4.294754 14 C 4.606735 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928915 3.180163 10.371394 6.778243 16 C 4.701734 6.426041 1.299697 8.886656 5.971580 17 C 6.024724 8.043407 2.302628 7.750569 7.337495 18 C 5.222959 7.351333 1.381473 6.858664 6.522149 19 C 8.198802 10.327599 6.489940 1.156987 9.035024 20 C 5.596418 7.832367 2.467080 5.385032 6.807945 21 C 6.496077 8.747412 3.729606 4.825977 7.662635 22 C 7.214292 9.458663 4.874465 3.504821 8.268927 23 C 7.142311 9.340795 5.087481 2.591568 8.101132 24 C 6.330140 8.485257 4.253424 3.507516 7.291598 25 C 5.505155 7.692060 2.874888 4.829069 6.604110 26 C 4.049409 4.385667 4.434306 11.357783 4.680798 27 C 4.428630 4.484344 5.199634 11.543090 4.807042 28 C 5.516959 5.070734 6.545648 12.860899 5.664451 29 C 6.207329 5.543464 7.212754 13.939276 6.343553 30 C 5.943771 5.459939 6.686793 13.796028 6.248126 31 C 4.931896 4.901228 5.360136 12.569309 5.465820 32 H 2.097562 2.150169 6.317966 9.564689 1.080791 33 H 3.230396 2.144058 6.154368 12.243321 3.145152 34 H 3.198001 4.967329 1.952880 8.165272 4.324407 35 H 5.089131 6.144593 3.317532 10.940723 6.149936 36 H 6.896278 8.937476 3.344529 7.700271 8.193671 37 H 6.861456 9.070808 4.065388 5.629679 8.054710 38 H 8.040427 10.265476 5.831517 3.484193 9.062645 39 H 6.593045 8.630154 4.893830 3.489312 7.431900 40 H 5.103668 7.182329 2.528714 5.642978 6.180054 41 H 4.215589 4.531980 4.952703 10.747928 4.598495 42 H 7.154851 6.270297 8.285654 14.942874 7.170463 43 H 6.736189 6.136529 7.440090 14.699231 7.017253 44 H 3.260697 3.963288 4.084133 10.962288 4.120353 45 H 2.510910 4.179302 2.755024 9.206300 3.738938 46 H 5.626184 6.940561 3.005897 9.654601 6.647224 47 H 6.630826 7.919944 3.470583 10.541518 7.735750 48 H 6.094850 6.952459 4.187747 11.337950 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231257 4.806209 4.827134 3.916586 4.667181 18 C 6.671946 4.391131 4.280202 3.673765 4.351444 19 C 10.336868 8.958723 8.936012 8.923498 9.275033 20 C 7.371746 5.364800 5.292374 4.938437 5.488201 21 C 8.350959 6.398472 6.529384 6.144780 6.774791 22 C 9.221276 7.474598 7.595042 7.342056 7.890844 23 C 9.219787 7.666252 7.631689 7.541354 7.940121 24 C 8.340887 6.828319 6.606653 6.600963 6.881523 25 C 7.374063 5.634974 5.353975 5.240918 5.571478 26 C 3.312532 2.514833 1.525451 2.537102 2.999973 27 C 3.715939 3.580502 2.535355 3.621629 3.665332 28 C 4.381827 4.716009 3.805715 4.764997 4.657180 29 C 4.702324 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384826 3.844026 4.417015 4.640881 31 C 3.694736 3.103788 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865655 3.583172 4.880841 5.917537 34 H 4.342231 2.648810 1.931196 2.502543 3.100609 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155253 5.767183 5.886480 4.952467 5.664033 37 H 8.594303 6.547989 6.815914 6.306830 7.048566 38 H 10.055326 8.333203 8.554540 8.271959 8.869209 39 H 8.587922 7.285932 6.949527 7.077625 7.224051 40 H 6.829149 5.151097 4.640616 4.617629 4.799060 41 H 3.990290 3.823664 2.730554 3.865591 3.818440 42 H 5.532898 6.119875 5.430001 6.168892 6.061744 43 H 5.036893 5.061327 4.689296 5.087905 5.351953 44 H 2.734083 1.090068 2.183941 2.822213 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056028 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254690 5.767534 10.306992 6.776827 27 C 4.879856 7.248543 6.572461 10.556395 7.393286 28 C 6.129544 8.535117 7.920948 11.893987 8.770883 29 C 6.575779 8.987957 8.559432 12.933101 9.559750 30 C 5.868213 8.213349 7.964285 12.739833 9.098861 31 C 4.528702 6.855403 6.612107 11.493206 7.768669 32 H 6.751821 7.928909 7.026117 8.816037 7.098781 33 H 5.744781 7.656053 7.228766 11.259702 8.076920 34 H 2.467275 4.218276 3.204009 7.109710 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743441 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020347 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804175 6.939059 42 H 7.639337 10.053452 9.635282 13.952128 10.629981 43 H 6.507181 8.765592 8.657463 13.625001 9.866909 44 H 3.397389 5.168264 5.019744 9.875348 6.133304 45 H 2.561055 3.946413 3.543886 8.121146 4.481841 46 H 2.769888 4.797993 4.201689 8.595279 5.103367 47 H 2.685929 4.466468 4.389510 9.436559 5.581867 48 H 3.436698 5.699852 5.407991 10.257109 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082104 9.041507 7.941067 6.731892 27 C 8.716786 9.626872 9.388698 8.175420 7.089919 28 C 10.096954 11.008857 10.748980 9.515140 8.452051 29 C 10.847963 11.858895 11.725687 10.547447 9.403851 30 C 10.320659 11.430096 11.458561 10.375079 9.144386 31 C 8.965943 10.097702 10.184754 9.151924 7.891072 32 H 7.860117 8.297148 8.025958 7.273321 6.779008 33 H 9.084987 10.039370 10.092981 9.195255 8.148736 34 H 5.125507 6.013250 5.855760 4.742147 3.559084 35 H 6.797689 8.066536 8.396158 7.543696 6.170763 36 H 2.929151 4.245965 5.260104 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077280 8.707452 7.441517 6.456916 42 H 11.924997 12.925360 12.764086 11.565588 10.443190 43 H 11.041034 12.202611 12.315036 11.278527 10.015373 44 H 7.088305 8.241849 8.554294 7.783688 6.553537 45 H 5.413189 6.510400 6.809710 6.096528 4.911477 46 H 6.457082 7.444785 7.323670 6.168460 4.938081 47 H 6.777595 7.933577 8.086917 7.122882 5.810675 48 H 7.837591 8.941644 8.944139 7.835871 6.553265 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647905 6.481408 7.248884 7.254956 33 H 3.143343 3.631247 4.037475 4.053784 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089584 36 H 7.308632 8.323804 9.604951 10.027240 9.208452 37 H 8.336680 9.153063 10.518474 11.155160 10.503836 38 H 10.057368 10.647604 12.031182 12.851068 12.375867 39 H 8.167575 8.218633 9.506692 10.631974 10.600602 40 H 5.917576 6.159547 7.500005 8.501775 8.334663 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903430 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650639 4.732857 5.439512 5.223026 47 H 4.010414 4.727005 5.639298 5.963909 5.412874 48 H 2.673588 3.195732 3.931864 4.243824 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953890 4.925405 0.000000 35 H 2.823181 7.125533 4.807307 3.501509 0.000000 36 H 7.853494 8.734457 8.586612 5.257774 5.208230 37 H 9.127861 8.318776 9.264434 5.652926 6.806471 38 H 11.028369 9.047194 10.877915 7.035128 8.933801 39 H 9.452441 7.325298 9.465535 5.024963 8.083096 40 H 7.139332 6.424762 7.563058 2.775580 5.630851 41 H 3.363095 5.297700 4.176860 3.177367 4.518861 42 H 3.383894 8.033414 4.818164 6.932242 6.048321 43 H 2.131928 8.044220 4.130807 6.555809 4.557425 44 H 2.788375 5.156169 2.700326 3.637923 2.575058 45 H 4.093894 4.587230 3.794583 2.552577 3.023259 46 H 4.244815 7.389568 6.232597 2.674066 3.059627 47 H 4.434443 8.579521 6.846439 3.908778 2.518378 48 H 3.076379 7.890699 5.746277 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829113 10.120245 7.382034 5.480843 42 H 11.088654 12.237542 13.922630 11.609447 9.521002 43 H 9.711314 11.140027 13.116341 11.557235 9.248372 44 H 6.064026 7.097137 9.046829 8.298505 6.114106 45 H 4.854902 5.511953 7.326717 6.668227 4.602287 46 H 5.806262 6.889203 8.469998 6.394400 4.056894 47 H 5.354066 6.961441 8.863532 7.541222 5.151376 48 H 6.693216 8.111948 9.929912 8.103409 5.716842 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491630 6.394372 6.056845 4.763876 4.403374 47 H 4.895419 6.878314 5.991852 4.922465 4.823800 48 H 3.557343 5.139903 4.555417 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940470808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000031 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2953 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2967 2758. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000081 -0.000000454 -0.000000462 2 9 0.000000102 0.000000097 -0.000000015 3 9 0.000000598 0.000000852 0.000000362 4 8 0.000000113 0.000000187 0.000000103 5 7 -0.000000175 0.000000105 0.000000371 6 7 -0.000000282 0.000000086 0.000000564 7 7 -0.000000316 0.000000322 0.000000764 8 7 -0.000000002 -0.000000185 -0.000000298 9 7 -0.000000424 -0.000000453 -0.000000097 10 6 -0.000000365 0.000000233 0.000000687 11 6 -0.000000139 0.000000326 0.000000605 12 6 -0.000000156 -0.000000024 0.000000180 13 6 0.000000105 0.000000095 0.000000031 14 6 0.000000137 -0.000000038 -0.000000224 15 6 0.000000400 0.000000081 -0.000000385 16 6 0.000000061 -0.000000184 -0.000000309 17 6 -0.000000269 -0.000000531 -0.000000436 18 6 -0.000000152 -0.000000399 -0.000000330 19 6 -0.000000356 -0.000000452 -0.000000115 20 6 -0.000000200 -0.000000416 -0.000000236 21 6 -0.000000389 -0.000000569 -0.000000294 22 6 -0.000000440 -0.000000598 -0.000000265 23 6 -0.000000285 -0.000000440 -0.000000152 24 6 -0.000000116 -0.000000256 -0.000000118 25 6 -0.000000116 -0.000000230 -0.000000226 26 6 0.000000231 0.000000303 0.000000115 27 6 0.000000369 0.000000500 0.000000190 28 6 0.000000484 0.000000664 0.000000238 29 6 0.000000482 0.000000638 0.000000248 30 6 0.000000355 0.000000446 0.000000130 31 6 0.000000244 0.000000284 0.000000057 32 1 -0.000000402 0.000000257 0.000000846 33 1 -0.000000140 0.000000278 0.000000560 34 1 0.000000061 0.000000087 -0.000000005 35 1 0.000000131 -0.000000092 -0.000000260 36 1 -0.000000275 -0.000000700 -0.000000562 37 1 -0.000000456 -0.000000734 -0.000000387 38 1 -0.000000558 -0.000000761 -0.000000287 39 1 -0.000000049 -0.000000103 -0.000000071 40 1 0.000000038 -0.000000070 -0.000000165 41 1 0.000000369 0.000000514 0.000000222 42 1 0.000000576 0.000000769 0.000000289 43 1 0.000000350 0.000000415 0.000000110 44 1 -0.000000152 -0.000000040 0.000000147 45 1 -0.000000228 -0.000000133 0.000000127 46 1 0.000000416 0.000000143 -0.000000340 47 1 0.000000413 -0.000000026 -0.000000561 48 1 0.000000483 0.000000205 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 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= -3.14D-11 DEPred=-4.81D-11 R= 6.52D-01 Trust test= 6.52D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.64113501D-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: 0.88108 0.11892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64307 0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 -0.00000 1.86849 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89772 0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 -0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 0.00000 1.93308 A36 1.89700 -0.00000 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2.09047 A55 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 0.00000 2.09612 A59 2.09351 -0.00000 -0.00000 0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 0.00000 2.08259 A65 2.09357 0.00000 -0.00000 0.00000 -0.00000 2.09357 A66 2.10485 0.00000 -0.00000 0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A70 2.08936 -0.00000 -0.00000 0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A72 2.06983 -0.00000 -0.00000 0.00000 -0.00000 2.06983 A73 2.07429 0.00000 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-0.87997 D7 -2.97662 0.00000 -0.00000 0.00000 0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 -0.00000 -0.00000 0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 -0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 -0.00000 0.00000 0.00000 -3.13770 D12 -3.11145 0.00000 0.00000 -0.00000 0.00000 -3.11145 D13 0.03728 -0.00000 0.00000 -0.00000 -0.00000 0.03728 D14 -1.57842 0.00000 0.00000 0.00000 0.00000 -1.57842 D15 2.56202 -0.00000 0.00000 0.00000 0.00000 2.56202 D16 0.52063 0.00000 0.00000 0.00000 0.00000 0.52063 D17 1.52651 0.00000 -0.00000 0.00000 0.00000 1.52651 D18 -0.61623 0.00000 -0.00000 0.00000 0.00000 -0.61623 D19 -2.65762 0.00000 -0.00000 0.00000 0.00000 -2.65762 D20 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D21 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 0.00000 -0.00000 0.00000 0.00000 -3.13600 D24 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 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0.00000 -1.02829 D44 1.03672 0.00000 -0.00000 0.00000 0.00000 1.03672 D45 1.01570 -0.00000 -0.00000 0.00000 0.00000 1.01570 D46 -3.13768 0.00000 -0.00000 0.00000 0.00000 -3.13768 D47 -1.07267 -0.00000 -0.00000 0.00000 0.00000 -1.07267 D48 -0.01563 -0.00000 -0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 0.00000 -0.00000 -0.00000 -0.00000 2.06312 D51 -1.06035 -0.00000 -0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 -0.00000 -0.00000 -0.00000 -2.11045 D53 1.04927 -0.00000 -0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 -0.00000 0.00000 0.00000 0.99924 D55 3.09460 0.00000 -0.00000 0.00000 0.00000 3.09460 D56 -1.09606 0.00000 -0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 -0.00000 -0.00000 0.00000 0.00000 -1.14491 D58 0.95045 -0.00000 -0.00000 0.00000 0.00000 0.95045 D59 3.04298 -0.00000 -0.00000 0.00000 0.00000 3.04298 D60 3.07570 0.00000 -0.00000 0.00000 0.00000 3.07570 D61 -1.11213 0.00000 -0.00000 0.00000 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D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11134 D81 -3.13026 0.00000 -0.00000 0.00000 0.00000 -3.13026 D82 0.00461 0.00000 -0.00000 0.00000 0.00000 0.00461 D83 0.00838 -0.00000 -0.00000 0.00000 -0.00000 0.00838 D84 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D85 0.00651 0.00000 -0.00000 0.00000 0.00000 0.00651 D86 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11651 -0.00000 -0.00000 -0.00000 -0.00000 -3.11651 D88 0.01585 -0.00000 -0.00000 0.00000 -0.00000 0.01585 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D91 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00785 D92 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D93 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 -0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.740560D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928242 6.666792 2 9 0 -2.010740 10.807685 2.820762 3 9 0 2.349012 9.406351 -0.071952 4 8 0 1.087310 8.425770 4.448297 5 7 0 1.127536 11.186772 5.096721 6 7 0 2.119169 10.907670 5.972501 7 7 0 2.735346 12.581987 4.589405 8 7 0 -0.487349 7.382557 6.488942 9 7 0 3.761472 4.252738 11.999760 10 6 0 3.055889 11.767494 5.628255 11 6 0 1.517487 12.184088 4.282642 12 6 0 -0.104801 10.428550 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346836 8.332258 4.367486 15 6 0 -1.354430 7.107846 3.441627 16 6 0 -1.471174 7.876924 5.798361 17 6 0 -2.190568 7.235626 8.031522 18 6 0 -0.870982 7.018644 7.765211 19 6 0 2.981975 4.723810 11.286252 20 6 0 0.123611 6.437373 8.684355 21 6 0 -0.112488 6.380321 10.061752 22 6 0 0.818375 5.817799 10.916925 23 6 0 2.013415 5.306422 10.402803 24 6 0 2.264325 5.366715 9.029865 25 6 0 1.324688 5.928414 8.182156 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168857 9.310346 1.952774 28 6 0 1.266856 9.753452 0.645387 29 6 0 0.295525 10.538314 0.050609 30 6 0 -0.817125 10.888808 0.804696 31 6 0 -0.912045 10.444212 2.109791 32 1 0 4.002411 11.814539 6.147864 33 1 0 0.888641 12.583473 3.500064 34 1 0 0.945319 8.005932 5.317357 35 1 0 -2.208103 8.961270 4.132528 36 1 0 -2.740513 7.011522 8.932599 37 1 0 -1.024872 6.794560 10.475510 38 1 0 0.629600 5.779404 11.983388 39 1 0 3.192194 4.971487 8.633067 40 1 0 1.514442 5.970870 7.116925 41 1 0 1.950850 8.701010 2.384537 42 1 0 0.412442 10.864228 -0.975668 43 1 0 -1.611960 11.500807 0.395486 44 1 0 -0.927133 11.085603 4.823356 45 1 0 -0.254335 10.104958 6.136241 46 1 0 -0.464719 6.500676 3.615411 47 1 0 -2.238556 6.494285 3.627267 48 1 0 -1.365826 7.414833 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900085 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794380 0.000000 5 N 5.468543 3.895187 5.601525 2.836408 0.000000 6 N 5.941248 5.196115 6.232351 3.089945 1.352118 7 N 7.653001 5.366710 5.653508 4.473262 2.188389 8 N 2.551933 5.244786 7.428729 2.780661 4.360985 9 N 9.344259 12.670430 13.201553 9.032714 10.132640 10 C 7.223354 5.871455 6.210235 4.053977 2.082861 11 C 6.630912 4.059552 5.231609 3.786483 1.345149 12 C 4.113041 3.000330 5.821064 2.421939 1.446947 13 C 4.043270 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701005 3.808547 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266226 17 C 1.719250 6.320124 9.538664 5.000043 5.935860 18 C 2.540900 6.332729 8.802876 4.100832 5.337434 19 C 8.190256 11.558775 12.301855 8.003243 9.138879 20 C 3.985957 7.618190 9.510002 4.777722 6.036206 21 C 4.702076 8.696946 10.858535 6.093788 7.020766 22 C 6.074454 9.922234 11.660873 6.979756 7.924407 23 C 6.760553 10.195346 11.253557 6.785584 7.969806 24 C 6.291628 9.296951 9.958358 5.633289 7.115825 25 C 4.977302 7.979782 9.015297 4.498315 6.099926 26 C 5.268115 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912368 2.344316 3.604249 4.792626 4.721438 31 C 5.598895 1.358205 4.058528 3.679693 3.692295 32 H 8.002598 6.945600 6.871623 4.782270 3.124723 33 H 6.827782 3.467173 4.998608 4.269088 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193685 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231734 10.616987 6.063109 6.863562 37 H 4.426092 8.698981 11.377763 6.591619 7.270196 38 H 6.772661 10.780016 12.705996 7.999397 8.770048 39 H 7.115435 9.742414 9.805933 5.820215 7.443005 40 H 4.917233 7.367409 8.011179 3.651103 5.606831 41 H 6.571765 4.508057 2.586576 2.254011 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344889 2.553704 4.504946 5.759096 5.450236 44 H 4.190043 2.293867 6.125116 3.357583 2.075242 45 H 3.523584 3.817223 6.768096 2.732918 2.039728 46 H 4.200581 4.644564 5.473269 2.609306 5.166145 47 H 3.440302 4.394061 6.573441 3.932697 5.958969 48 H 4.593689 3.479808 4.883601 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414416 6.405316 0.000000 9 N 9.127603 11.195655 7.630030 0.000000 10 C 1.317289 1.358439 5.702894 9.877524 0.000000 11 C 2.201565 1.317425 5.651710 11.291399 2.085883 12 C 2.434166 3.601575 3.366741 10.030087 3.471991 13 C 3.305458 4.411154 2.973657 10.014686 4.294754 14 C 4.606736 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928916 3.180161 10.371390 6.778243 16 C 4.701734 6.426041 1.299697 8.886656 5.971580 17 C 6.024725 8.043406 2.302629 7.750569 7.337496 18 C 5.222962 7.351335 1.381473 6.858664 6.522153 19 C 8.198811 10.327611 6.489940 1.156987 9.035037 20 C 5.596424 7.832373 2.467080 5.385032 6.807951 21 C 6.496087 8.747423 3.729607 4.825977 7.662646 22 C 7.214304 9.458675 4.874466 3.504821 8.268940 23 C 7.142320 9.340805 5.087481 2.591568 8.101143 24 C 6.330144 8.485263 4.253424 3.507516 7.291604 25 C 5.505158 7.692064 2.874887 4.829069 6.604114 26 C 4.049407 4.385667 4.434307 11.357785 4.680796 27 C 4.428628 4.484344 5.199635 11.543092 4.807039 28 C 5.516956 5.070734 6.545649 12.860900 5.664448 29 C 6.207327 5.543463 7.212754 13.939278 6.343550 30 C 5.943769 5.459938 6.686794 13.796030 6.248124 31 C 4.931894 4.901227 5.360136 12.569312 5.465818 32 H 2.097562 2.150169 6.317970 9.564705 1.080791 33 H 3.230396 2.144058 6.154370 12.243330 3.145152 34 H 3.198003 4.967332 1.952881 8.165274 4.324409 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896278 8.937474 3.344529 7.700272 8.193671 37 H 6.861468 9.070820 4.065389 5.629679 8.054723 38 H 8.040441 10.265490 5.831518 3.484193 9.062661 39 H 6.593046 8.630158 4.893829 3.489312 7.431903 40 H 5.103665 7.182328 2.528713 5.642978 6.180053 41 H 4.215586 4.531982 4.952704 10.747929 4.598493 42 H 7.154849 6.270296 8.285654 14.942876 7.170460 43 H 6.736188 6.136527 7.440090 14.699233 7.017251 44 H 3.260698 3.963288 4.084133 10.962292 4.120353 45 H 2.510911 4.179302 2.755025 9.206304 3.738938 46 H 5.626184 6.940563 3.005895 9.654596 6.647224 47 H 6.630826 7.919944 3.470581 10.541513 7.735750 48 H 6.094849 6.952460 4.187745 11.337946 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527143 1.506716 2.481795 17 C 7.231255 4.806207 4.827133 3.916586 4.667182 18 C 6.671947 4.391132 4.280202 3.673765 4.351443 19 C 10.336878 8.958727 8.936014 8.923498 9.275030 20 C 7.371751 5.364802 5.292375 4.938437 5.488200 21 C 8.350967 6.398477 6.529387 6.144781 6.774789 22 C 9.221286 7.474603 7.595045 7.342057 7.890842 23 C 9.219795 7.666255 7.631691 7.541354 7.940119 24 C 8.340891 6.828320 6.606653 6.600962 6.881521 25 C 7.374065 5.634974 5.353974 5.240917 5.571476 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715941 3.580502 2.535355 3.621629 3.665333 28 C 4.381829 4.716009 3.805715 4.764998 4.657181 29 C 4.702325 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384827 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342234 2.648810 1.931196 2.502542 3.100607 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155250 5.767180 5.886479 4.952467 5.664033 37 H 8.594313 6.547996 6.815918 6.306832 7.048564 38 H 10.055338 8.333210 8.554544 8.271960 8.869206 39 H 8.587925 7.285931 6.949525 7.077623 7.224048 40 H 6.829147 5.151093 4.640613 4.617627 4.799058 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061328 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254690 5.767534 10.306994 6.776828 27 C 4.879856 7.248543 6.572462 10.556397 7.393287 28 C 6.129544 8.535117 7.920948 11.893988 8.770884 29 C 6.575779 8.987957 8.559433 12.933103 9.559751 30 C 5.868213 8.213349 7.964285 12.739835 9.098862 31 C 4.528702 6.855402 6.612108 11.493208 7.768670 32 H 6.751822 7.928910 7.026122 8.816052 7.098788 33 H 5.744780 7.656050 7.228767 11.259710 8.076923 34 H 2.467275 4.218276 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821453 2.743440 2.723897 4.582590 2.157506 38 H 6.860568 5.068646 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631784 2.673000 3.401125 40 H 3.779624 4.020348 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053452 9.635282 13.952130 10.629982 43 H 6.507181 8.765592 8.657463 13.625003 9.866910 44 H 3.397386 5.168261 5.019743 9.875351 6.133304 45 H 2.561054 3.946411 3.543887 8.121150 4.481842 46 H 2.769888 4.797993 4.201687 8.595275 5.103365 47 H 2.685929 4.466469 4.389508 9.436555 5.581864 48 H 3.436698 5.699853 5.407990 10.257105 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040466 9.082107 9.041509 7.941067 6.731891 27 C 8.716789 9.626875 9.388699 8.175419 7.089918 28 C 10.096957 11.008860 10.748981 9.515139 8.452050 29 C 10.847966 11.858898 11.725688 10.547447 9.403850 30 C 10.320662 11.430100 11.458563 10.375078 9.144385 31 C 8.965946 10.097706 10.184756 9.151924 7.891072 32 H 7.860130 8.297164 8.025971 7.273328 6.779013 33 H 9.084993 10.039378 10.092987 9.195259 8.148738 34 H 5.125510 6.013252 5.855762 4.742147 3.559083 35 H 6.797691 8.066537 8.396159 7.543696 6.170762 36 H 2.929150 4.245964 5.260105 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281461 9.077282 8.707453 7.441516 6.456915 42 H 11.925000 12.925363 12.764088 11.565587 10.443189 43 H 11.041037 12.202614 12.315037 11.278527 10.015372 44 H 7.088309 8.241853 8.554297 7.783688 6.553535 45 H 5.413195 6.510405 6.809713 6.096528 4.911476 46 H 6.457079 7.444781 7.323666 6.168457 4.938078 47 H 6.777592 7.933573 8.086913 7.122879 5.810673 48 H 7.837590 8.941642 8.944136 7.835868 6.553263 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647902 6.481404 7.248881 7.254953 33 H 3.143346 3.631252 4.037480 4.053788 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308631 8.323804 9.604950 10.027239 9.208451 37 H 8.336685 9.153067 10.518478 11.155164 10.503840 38 H 10.057372 10.647608 12.031185 12.851071 12.375871 39 H 8.167574 8.218631 9.506690 10.631972 10.600600 40 H 5.917574 6.159544 7.500002 8.501772 8.334660 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650640 4.732858 5.439513 5.223027 47 H 4.010415 4.727006 5.639299 5.963910 5.412874 48 H 2.673589 3.195733 3.931864 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953892 4.925408 0.000000 35 H 2.823181 7.125533 4.807306 3.501508 0.000000 36 H 7.853493 8.734458 8.586608 5.257774 5.208229 37 H 9.127865 8.318791 9.264442 5.652929 6.806473 38 H 11.028373 9.047213 10.877924 7.035131 8.933803 39 H 9.452440 7.325302 9.465538 5.024961 8.083095 40 H 7.139329 6.424760 7.563057 2.775577 5.630849 41 H 3.363095 5.297697 4.176866 3.177367 4.518861 42 H 3.383894 8.033410 4.818168 6.932242 6.048320 43 H 2.131928 8.044218 4.130808 6.555809 4.557425 44 H 2.788376 5.156169 2.700324 3.637923 2.575058 45 H 4.093895 4.587231 3.794583 2.552577 3.023260 46 H 4.244816 7.389568 6.232600 2.674065 3.059627 47 H 4.434443 8.579521 6.846441 3.908777 2.518378 48 H 3.076380 7.890698 5.746280 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317557 0.000000 38 H 4.709893 2.457950 0.000000 39 H 6.280802 4.949933 4.294679 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829117 10.120248 7.382032 5.480840 42 H 11.088653 12.237546 13.922634 11.609445 9.520999 43 H 9.711313 11.140031 13.116345 11.557234 9.248369 44 H 6.064022 7.097143 9.046835 8.298504 6.114102 45 H 4.854899 5.511961 7.326724 6.668225 4.602282 46 H 5.806263 6.889201 8.469994 6.394396 4.056892 47 H 5.354067 6.961438 8.863528 7.541219 5.151375 48 H 6.693217 8.111947 9.929910 8.103406 5.716840 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491632 6.394373 6.056846 4.763875 4.403373 47 H 4.895420 6.878314 5.991852 4.922465 4.823800 48 H 3.557343 5.139904 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939032872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000008 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1616 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000075 -0.000000495 -0.000000481 2 9 0.000000106 0.000000104 0.000000015 3 9 0.000000592 0.000000847 0.000000366 4 8 0.000000113 0.000000178 0.000000098 5 7 -0.000000262 0.000000218 0.000000404 6 7 -0.000000245 0.000000036 0.000000531 7 7 -0.000000377 0.000000323 0.000000799 8 7 -0.000000011 -0.000000142 -0.000000286 9 7 -0.000000469 -0.000000400 -0.000000132 10 6 -0.000000311 0.000000269 0.000000725 11 6 -0.000000066 0.000000227 0.000000493 12 6 -0.000000196 -0.000000018 0.000000195 13 6 0.000000116 0.000000104 0.000000022 14 6 0.000000155 -0.000000001 -0.000000219 15 6 0.000000410 0.000000093 -0.000000366 16 6 0.000000056 -0.000000246 -0.000000280 17 6 -0.000000273 -0.000000571 -0.000000465 18 6 -0.000000158 -0.000000354 -0.000000353 19 6 -0.000000186 -0.000000560 0.000000026 20 6 -0.000000190 -0.000000431 -0.000000185 21 6 -0.000000376 -0.000000565 -0.000000330 22 6 -0.000000485 -0.000000540 -0.000000251 23 6 -0.000000373 -0.000000394 -0.000000182 24 6 -0.000000122 -0.000000270 -0.000000214 25 6 -0.000000148 -0.000000234 -0.000000229 26 6 0.000000204 0.000000307 0.000000129 27 6 0.000000369 0.000000486 0.000000177 28 6 0.000000469 0.000000671 0.000000228 29 6 0.000000490 0.000000643 0.000000265 30 6 0.000000373 0.000000444 0.000000131 31 6 0.000000251 0.000000269 0.000000033 32 1 -0.000000395 0.000000261 0.000000859 33 1 -0.000000128 0.000000255 0.000000563 34 1 0.000000075 0.000000078 0.000000008 35 1 0.000000125 -0.000000078 -0.000000276 36 1 -0.000000278 -0.000000713 -0.000000561 37 1 -0.000000437 -0.000000703 -0.000000386 38 1 -0.000000524 -0.000000727 -0.000000271 39 1 -0.000000048 -0.000000141 -0.000000069 40 1 0.000000020 -0.000000109 -0.000000172 41 1 0.000000365 0.000000508 0.000000220 42 1 0.000000578 0.000000773 0.000000296 43 1 0.000000358 0.000000420 0.000000117 44 1 -0.000000167 -0.000000026 0.000000137 45 1 -0.000000225 -0.000000137 0.000000117 46 1 0.000000412 0.000000147 -0.000000342 47 1 0.000000406 -0.000000027 -0.000000558 48 1 0.000000484 0.000000219 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.82673890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 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2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13560 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.588012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973906 7.928205 6.666772 2 9 0 -2.010746 10.807681 2.820768 3 9 0 2.349013 9.406383 -0.071953 4 8 0 1.087311 8.425770 4.448293 5 7 0 1.127527 11.186763 5.096737 6 7 0 2.119141 10.907666 5.972538 7 7 0 2.735344 12.581979 4.589447 8 7 0 -0.487344 7.382546 6.488930 9 7 0 3.761478 4.252769 11.999770 10 6 0 3.055868 11.767489 5.628306 11 6 0 1.517491 12.184078 4.282662 12 6 0 -0.104812 10.428542 5.106726 13 6 0 -0.056367 9.192567 4.169295 14 6 0 -1.346833 8.332245 4.367474 15 6 0 -1.354417 7.107839 3.441607 16 6 0 -1.471172 7.876904 5.798346 17 6 0 -2.190568 7.235596 8.031505 18 6 0 -0.870979 7.018631 7.765197 19 6 0 2.981980 4.723833 11.286257 20 6 0 0.123616 6.437370 8.684346 21 6 0 -0.112440 6.380424 10.061755 22 6 0 0.818424 5.817909 10.916933 23 6 0 2.013419 5.306436 10.402803 24 6 0 2.264286 5.366626 9.029852 25 6 0 1.324648 5.928318 8.182138 26 6 0 0.058719 9.653792 2.719803 27 6 0 1.168857 9.310358 1.952771 28 6 0 1.266856 9.753475 0.645387 29 6 0 0.295522 10.538338 0.050614 30 6 0 -0.817130 10.888822 0.804702 31 6 0 -0.912050 10.444216 2.109795 32 1 0 4.002380 11.814537 6.147933 33 1 0 0.888660 12.583457 3.500071 34 1 0 0.945320 8.005930 5.317352 35 1 0 -2.208103 8.961253 4.132515 36 1 0 -2.740511 7.011480 8.932580 37 1 0 -1.024787 6.794743 10.475513 38 1 0 0.629685 5.779596 11.983405 39 1 0 3.192121 4.971323 8.633049 40 1 0 1.514367 5.970696 7.116898 41 1 0 1.950852 8.701022 2.384529 42 1 0 0.412439 10.864260 -0.975661 43 1 0 -1.611967 11.500821 0.395496 44 1 0 -0.927141 11.085597 4.823352 45 1 0 -0.254353 10.104946 6.136240 46 1 0 -0.464707 6.500670 3.615393 47 1 0 -2.238543 6.494276 3.627237 48 1 0 -1.365807 7.414835 2.394484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654321 4.233237 4.794384 0.000000 5 N 5.468543 3.895189 5.601530 2.836402 0.000000 6 N 5.941236 5.196116 6.232380 3.089952 1.352118 7 N 7.653001 5.366724 5.653522 4.473255 2.188389 8 N 2.551933 5.244780 7.428730 2.780657 4.360972 9 N 9.344255 12.670419 13.201564 9.032713 10.132612 10 C 7.223344 5.871463 6.210267 4.053977 2.082861 11 C 6.630919 4.059564 5.231605 3.786471 1.345149 12 C 4.113045 3.000323 5.821064 2.421939 1.446947 13 C 4.043271 2.871710 4.880549 1.404925 2.497713 14 C 2.845591 2.993470 5.875506 2.437281 3.847409 15 C 3.701004 3.808548 5.598554 2.951676 5.053426 16 C 1.736377 4.212667 7.168929 2.944441 4.266223 17 C 1.719250 6.320119 9.538666 5.000041 5.935852 18 C 2.540899 6.332721 8.802877 4.100828 5.337418 19 C 8.190252 11.558764 12.301865 8.003241 9.138853 20 C 3.985955 7.618180 9.510006 4.777718 6.036184 21 C 4.702077 8.696900 10.858509 6.093751 7.020671 22 C 6.074453 9.922193 11.660852 6.979724 7.924318 23 C 6.760548 10.195335 11.253564 6.785581 7.969780 24 C 6.291621 9.296973 9.958397 5.633322 7.115871 25 C 4.977294 7.979808 9.015336 4.498355 6.099984 26 C 5.268115 2.371569 3.619470 2.356632 3.023601 27 C 6.426091 3.620119 2.345527 2.648920 3.661574 28 C 7.587671 4.072629 1.343917 4.032013 4.678488 29 C 7.827867 3.614577 2.348014 4.942615 5.155195 30 C 6.912366 2.344317 3.604249 4.792627 4.721443 31 C 5.598894 1.358205 4.058528 3.679693 3.692299 32 H 8.002583 6.945608 6.871668 4.782274 3.124723 33 H 6.827796 3.467187 4.998579 4.269069 2.134750 34 H 4.145758 4.777140 5.742494 0.975547 3.193676 35 H 2.841848 2.273528 6.216350 3.353537 4.124203 36 H 2.455350 7.231732 10.616988 6.063107 6.863556 37 H 4.426094 8.698903 11.377708 6.591555 7.270043 38 H 6.772664 10.779955 12.705957 7.999349 8.769920 39 H 7.115426 9.742459 9.806001 5.820276 7.443101 40 H 4.917220 7.367467 8.011252 3.651194 5.606964 41 H 6.571765 4.508056 2.586576 2.254016 3.769993 42 H 8.859714 4.504208 2.586970 5.985061 6.122857 43 H 7.344888 2.553705 4.504946 5.759097 5.450241 44 H 4.190056 2.293857 6.125109 3.357583 2.075243 45 H 3.523584 3.817212 6.768099 2.732921 2.039726 46 H 4.200578 4.644567 5.473272 2.609308 5.166145 47 H 3.440303 4.394058 6.573435 3.932698 5.958968 48 H 4.593689 3.479809 4.883591 3.355281 5.267478 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414396 6.405299 0.000000 9 N 9.127565 11.195604 7.630029 0.000000 10 C 1.317288 1.358439 5.702872 9.877472 0.000000 11 C 2.201566 1.317425 5.651698 11.291363 2.085883 12 C 2.434164 3.601576 3.366736 10.030075 3.471991 13 C 3.305463 4.411155 2.973655 10.014683 4.294758 14 C 4.606735 5.896921 2.478150 10.049324 5.724891 15 C 5.736715 6.928916 3.180166 10.371401 6.778245 16 C 4.701724 6.426036 1.299698 8.886655 5.971571 17 C 6.024702 8.043393 2.302630 7.750564 7.337473 18 C 5.222934 7.351312 1.381473 6.858663 6.522123 19 C 8.198774 10.327563 6.489939 1.156987 9.034985 20 C 5.596389 7.832339 2.467079 5.385031 6.807911 21 C 6.495966 8.747303 3.729595 4.825977 7.662514 22 C 7.214189 9.458557 4.874457 3.504821 8.268811 23 C 7.142282 9.340760 5.087480 2.591568 8.101094 24 C 6.330194 8.485305 4.253432 3.507517 7.291650 25 C 5.505221 7.692119 2.874900 4.829070 6.604173 26 C 4.049422 4.385677 4.434305 11.357784 4.680812 27 C 4.428652 4.484356 5.199635 11.543097 4.807064 28 C 5.516982 5.070750 6.545649 12.860907 5.664477 29 C 6.207348 5.543483 7.212753 13.939280 6.343577 30 C 5.943784 5.459958 6.686791 13.796028 6.248145 31 C 4.931905 4.901243 5.360133 12.569307 5.465834 32 H 2.097562 2.150169 6.317946 9.564641 1.080791 33 H 3.230396 2.144058 6.154360 12.243298 3.145152 34 H 3.197998 4.967318 1.952877 8.165272 4.324399 35 H 5.089131 6.144600 3.317532 10.940723 6.149939 36 H 6.896255 8.937463 3.344530 7.700260 8.193648 37 H 6.861283 9.070637 4.065366 5.629683 8.054525 38 H 8.040280 10.265321 5.831506 3.484192 9.062478 39 H 6.593161 8.630263 4.893843 3.489312 7.432020 40 H 5.103820 7.182468 2.528737 5.642980 6.180205 41 H 4.215614 4.531988 4.952705 10.747938 4.598518 42 H 7.154871 6.270317 8.285654 14.942880 7.170489 43 H 6.736201 6.136549 7.440088 14.699229 7.017271 44 H 3.260694 3.963290 4.084135 10.962283 4.120351 45 H 2.510902 4.179299 2.755021 9.206294 3.738931 46 H 5.626190 6.940563 3.005900 9.654609 6.647228 47 H 6.630827 7.919945 3.470593 10.541533 7.735751 48 H 6.094851 6.952458 4.187748 11.337955 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528409 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800850 2.546287 1.563564 0.000000 15 C 5.892659 3.919337 2.561357 1.535075 0.000000 16 C 5.457211 2.975926 2.527143 1.506716 2.481796 17 C 7.231252 4.806206 4.827133 3.916587 4.667187 18 C 6.671932 4.391124 4.280199 3.673764 4.351448 19 C 10.336843 8.958716 8.936011 8.923499 9.275040 20 C 7.371727 5.364793 5.292371 4.938437 5.488208 21 C 8.350867 6.398408 6.529347 6.144768 6.774806 22 C 9.221190 7.474543 7.595011 7.342046 7.890859 23 C 9.219763 7.666244 7.631687 7.541354 7.940128 24 C 8.340933 6.828363 6.606684 6.600974 6.881520 25 C 7.374119 5.635027 5.354011 5.240930 5.571472 26 C 3.312535 2.514832 1.525451 2.537101 2.999972 27 C 3.715939 3.580503 2.535356 3.621628 3.665329 28 C 4.381829 4.716009 3.805715 4.764997 4.657178 29 C 4.702329 5.073124 4.347236 5.118540 5.097985 30 C 4.384558 4.384822 3.844025 4.417014 4.640881 31 C 3.694745 3.103785 2.557413 3.121950 3.619506 32 H 3.128972 4.458039 5.221414 6.626498 7.627088 33 H 1.080455 2.865657 3.583166 4.880843 5.917533 34 H 4.342221 2.648809 1.931196 2.502543 3.100609 35 H 4.928407 2.743330 2.164446 1.092082 2.154362 36 H 8.155249 5.767182 5.886481 4.952470 5.664038 37 H 8.594156 6.547879 6.815848 6.306804 7.048582 38 H 10.055199 8.333120 8.554493 8.271944 8.869228 39 H 8.588020 7.286011 6.949581 7.077643 7.224042 40 H 6.829276 5.151206 4.640691 4.617652 4.799039 41 H 3.990287 3.823668 2.730555 3.865591 3.818435 42 H 5.532903 6.119872 5.430001 6.168891 6.061743 43 H 5.036905 5.061323 4.689295 5.087905 5.351954 44 H 2.734087 1.090068 2.183942 2.822218 4.232533 45 H 3.301207 1.089483 2.177270 2.732127 4.177779 46 H 6.056028 4.216844 2.778462 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884242 4.246034 2.832829 2.175934 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228310 1.363565 0.000000 19 C 7.738837 6.607391 5.701689 0.000000 20 C 3.597861 2.533538 1.473743 4.228049 0.000000 21 C 4.718290 3.028506 2.501373 3.717410 1.398649 22 C 5.973411 4.403358 3.772168 2.452423 2.418870 23 C 6.320657 5.197906 4.267122 1.434583 2.793468 24 C 5.540557 4.933100 3.762759 2.453494 2.418333 25 C 4.158854 3.753453 2.486644 3.719286 1.397793 26 C 3.869797 6.254689 5.767531 10.306992 6.776825 27 C 4.879856 7.248544 6.572461 10.556401 7.393288 28 C 6.129544 8.535118 7.920948 11.893994 8.770885 29 C 6.575778 8.987956 8.559430 12.933105 9.559750 30 C 5.868211 8.213347 7.964281 12.739832 9.098858 31 C 4.528700 6.855400 6.612102 11.493203 7.768665 32 H 6.751809 7.928880 7.026086 8.815989 7.098741 33 H 5.744782 7.656054 7.228757 11.259680 8.076905 34 H 2.467274 4.218274 3.204005 7.109710 3.804238 35 H 2.119876 4.263839 4.331058 9.801465 5.703163 36 H 3.490502 1.079167 2.204084 6.596972 2.931629 37 H 4.821433 2.743460 2.723893 4.582593 2.157504 38 H 6.860558 5.068657 4.645479 2.670944 3.401847 39 H 6.182576 5.870445 4.631783 2.672999 3.401124 40 H 3.779637 4.020326 2.684834 4.592615 2.146827 41 H 4.903424 7.154521 6.304344 9.804184 6.939064 42 H 7.639336 10.053451 9.635280 13.952133 10.629982 43 H 6.507180 8.765590 8.657459 13.624999 9.866906 44 H 3.397395 5.168268 5.019743 9.875344 6.133301 45 H 2.561053 3.946408 3.543878 8.121140 4.481833 46 H 2.769888 4.797995 4.201692 8.595287 5.103373 47 H 2.685933 4.466479 4.389521 9.436574 5.581881 48 H 3.436698 5.699857 5.407994 10.257114 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782344 2.419762 1.396980 0.000000 25 C 2.408854 2.783443 2.406760 1.384571 0.000000 26 C 8.040428 9.082075 9.041507 7.941098 6.731927 27 C 8.716758 9.626849 9.388702 8.175455 7.089957 28 C 10.096926 11.008834 10.748985 9.515176 8.452088 29 C 10.847931 11.858868 11.725689 10.547481 9.403886 30 C 10.320623 11.430066 11.458559 10.375108 9.144418 31 C 8.965905 10.097670 10.184750 9.151952 7.891103 32 H 7.859982 8.297016 8.025911 7.273375 6.779071 33 H 9.084907 10.039294 10.092960 9.195297 8.148787 34 H 5.125474 6.013223 5.855759 4.742178 3.559124 35 H 6.797674 8.066524 8.396157 7.543707 6.170776 36 H 2.929168 4.245973 5.260094 5.269061 4.273397 37 H 1.084082 2.132248 3.383939 3.866194 3.395601 38 H 2.145806 1.083722 2.153347 3.400874 3.867134 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866258 3.389317 2.141652 1.082833 41 H 8.281433 9.077260 8.707459 7.441556 6.456957 42 H 11.924967 12.925334 12.764090 11.565622 10.443224 43 H 11.040997 12.202579 12.315033 11.278555 10.015403 44 H 7.088248 8.241799 8.554289 7.783731 6.553589 45 H 5.413121 6.510343 6.809703 6.096574 4.911534 46 H 6.457100 7.444802 7.323677 6.168454 4.938071 47 H 6.777633 7.933612 8.086931 7.122873 5.810660 48 H 7.837601 8.941654 8.944143 7.835869 6.553261 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426694 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382010 32 H 5.654498 5.647933 6.481442 7.248916 7.254980 33 H 3.143335 3.631229 4.037456 4.053773 3.611996 34 H 3.201370 3.615510 4.998456 5.879953 5.637491 35 H 2.759321 4.034479 4.986283 5.041552 4.089581 36 H 7.308632 8.323806 9.604952 10.027240 9.208451 37 H 8.336617 9.153007 10.518418 11.155099 10.503770 38 H 10.057322 10.647564 12.031142 12.851023 12.375818 39 H 8.167631 8.218695 9.506754 10.632033 10.600656 40 H 5.917647 6.159621 7.500076 8.501841 8.334726 41 H 2.144842 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728901 3.973024 4.903424 4.957159 4.024968 45 H 3.460288 4.489800 5.708509 6.125767 5.418161 46 H 3.319372 3.650642 4.732862 5.439517 5.223032 47 H 4.010411 4.727000 5.639293 5.963904 5.412869 48 H 2.673581 3.195722 3.931856 4.243820 3.859668 31 32 33 34 35 31 C 0.000000 32 H 6.506609 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953883 4.925391 0.000000 35 H 2.823178 7.125534 4.807317 3.501508 0.000000 36 H 7.853493 8.734426 8.586616 5.257771 5.208233 37 H 9.127793 8.318575 9.264302 5.652869 6.806440 38 H 11.028319 9.047005 10.877801 7.035087 8.933782 39 H 9.452493 7.325428 9.465622 5.025017 8.083116 40 H 7.139395 6.424918 7.563171 2.775672 5.630875 41 H 3.363095 5.297731 4.176840 3.177372 4.518859 42 H 3.383894 8.033448 4.818153 6.932245 6.048317 43 H 2.131928 8.044243 4.130813 6.555810 4.557423 44 H 2.788367 5.156166 2.700332 3.637924 2.575064 45 H 4.093889 4.587222 3.794586 2.552579 3.023258 46 H 4.244820 7.389573 6.232591 2.674070 3.059627 47 H 4.434438 8.579523 6.846437 3.908782 2.518374 48 H 3.076377 7.890703 5.746269 3.772779 2.474192 36 37 38 39 40 36 H 0.000000 37 H 2.317612 0.000000 38 H 4.709915 2.457955 0.000000 39 H 6.280771 4.949934 4.294679 0.000000 40 H 4.741721 4.290298 4.949957 2.472311 0.000000 41 H 8.230456 8.829062 10.120209 7.382100 5.480922 42 H 11.088654 12.237482 13.922586 11.609507 9.521067 43 H 9.711313 11.139960 13.116290 11.557287 9.248432 44 H 6.064033 7.097033 9.046751 8.298581 6.114207 45 H 4.854899 5.511834 7.326631 6.668308 4.602400 46 H 5.806263 6.889225 8.470022 6.394385 4.056863 47 H 5.354077 6.961492 8.863580 7.541197 5.151330 48 H 6.693221 8.111957 9.929925 8.103404 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526558 0.000000 44 H 4.462835 5.955839 4.499701 0.000000 45 H 4.572664 7.183334 6.061990 1.771438 0.000000 46 H 3.491632 6.394378 6.056851 4.763881 4.403376 47 H 4.895414 6.878309 5.991848 4.922468 4.823800 48 H 3.557330 5.139899 4.555418 4.423384 4.740545 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941589241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000080 0.000008 -0.000019 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000398 -0.000000416 -0.000000488 2 9 0.000000006 0.000000117 -0.000000229 3 9 0.000000721 0.000000786 0.000000234 4 8 0.000000479 0.000000248 -0.000000064 5 7 -0.000000734 0.000000399 0.000000640 6 7 0.000000133 -0.000000022 0.000000192 7 7 -0.000000058 0.000000275 0.000000885 8 7 -0.000000318 -0.000000192 -0.000000463 9 7 -0.000000378 -0.000000505 -0.000000071 10 6 -0.000000193 0.000000479 0.000000959 11 6 -0.000000615 -0.000000366 0.000000473 12 6 0.000000167 0.000000188 -0.000000004 13 6 -0.000000337 0.000000097 0.000000427 14 6 0.000000352 0.000000167 -0.000000199 15 6 -0.000000066 -0.000000026 -0.000000391 16 6 0.000000046 -0.000000249 -0.000000149 17 6 0.000000013 -0.000000252 -0.000000671 18 6 -0.000000091 -0.000000641 -0.000000039 19 6 -0.000000662 -0.000000245 -0.000000349 20 6 -0.000000262 -0.000000264 -0.000000566 21 6 -0.000000298 -0.000000790 -0.000000108 22 6 -0.000000527 -0.000000547 -0.000000376 23 6 -0.000000061 -0.000000580 -0.000000083 24 6 -0.000000395 -0.000000131 -0.000000129 25 6 0.000000370 -0.000000271 -0.000000148 26 6 0.000000488 0.000000205 -0.000000022 27 6 0.000000452 0.000000375 0.000000280 28 6 0.000000309 0.000000764 0.000000502 29 6 0.000000499 0.000000572 0.000000021 30 6 0.000000347 0.000000437 0.000000295 31 6 0.000000212 0.000000502 -0.000000057 32 1 -0.000000341 0.000000277 0.000000849 33 1 -0.000000078 0.000000437 0.000000540 34 1 0.000000119 0.000000082 -0.000000073 35 1 0.000000061 -0.000000077 -0.000000130 36 1 -0.000000343 -0.000000631 -0.000000610 37 1 -0.000000444 -0.000000800 -0.000000251 38 1 -0.000000614 -0.000000741 -0.000000270 39 1 -0.000000014 -0.000000097 -0.000000112 40 1 0.000000110 -0.000000135 -0.000000047 41 1 0.000000360 0.000000560 0.000000302 42 1 0.000000585 0.000000771 0.000000323 43 1 0.000000284 0.000000435 0.000000160 44 1 -0.000000147 -0.000000196 0.000000246 45 1 -0.000000369 -0.000000156 0.000000099 46 1 0.000000564 0.000000123 -0.000000314 47 1 0.000000564 -0.000000014 -0.000000603 48 1 0.000000502 0.000000049 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 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 0.000000551 RMS 0.000000128 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= 7.50D-11 DEPred=-3.59D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.74660555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34275 0.65725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 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=-7.565460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928227 6.666785 2 9 0 -2.010742 10.807685 2.820763 3 9 0 2.349012 9.406361 -0.071952 4 8 0 1.087309 8.425770 4.448296 5 7 0 1.127533 11.186768 5.096728 6 7 0 2.119158 10.907667 5.972516 7 7 0 2.735347 12.581981 4.589421 8 7 0 -0.487348 7.382553 6.488938 9 7 0 3.761477 4.252753 11.999763 10 6 0 3.055882 11.767490 5.628275 11 6 0 1.517491 12.184081 4.282649 12 6 0 -0.104805 10.428548 5.106726 13 6 0 -0.056367 9.192569 4.169298 14 6 0 -1.346836 8.332254 4.367482 15 6 0 -1.354427 7.107844 3.441620 16 6 0 -1.471175 7.876917 5.798356 17 6 0 -2.190569 7.235614 8.031515 18 6 0 -0.870982 7.018639 7.765205 19 6 0 2.981979 4.723821 11.286253 20 6 0 0.123613 6.437372 8.684351 21 6 0 -0.112471 6.380356 10.061753 22 6 0 0.818393 5.817838 10.916927 23 6 0 2.013418 5.306429 10.402803 24 6 0 2.264313 5.366687 9.029860 25 6 0 1.324675 5.928383 8.182149 26 6 0 0.058720 9.653790 2.719804 27 6 0 1.168856 9.310350 1.952773 28 6 0 1.266856 9.753460 0.645387 29 6 0 0.295524 10.538323 0.050611 30 6 0 -0.817126 10.888814 0.804698 31 6 0 -0.912047 10.444214 2.109792 32 1 0 4.002400 11.814536 6.147892 33 1 0 0.888651 12.583464 3.500065 34 1 0 0.945318 8.005931 5.317355 35 1 0 -2.208104 8.961265 4.132524 36 1 0 -2.740513 7.011506 8.932592 37 1 0 -1.024843 6.794622 10.475510 38 1 0 0.629630 5.779471 11.983393 39 1 0 3.192170 4.971434 8.633060 40 1 0 1.514417 5.970812 7.116915 41 1 0 1.950850 8.701013 2.384535 42 1 0 0.412442 10.864240 -0.975665 43 1 0 -1.611961 11.500813 0.395490 44 1 0 -0.927136 11.085602 4.823354 45 1 0 -0.254343 10.104954 6.136241 46 1 0 -0.464716 6.500675 3.615404 47 1 0 -2.238553 6.494282 3.627257 48 1 0 -1.365822 7.414834 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900086 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468544 3.895189 5.601527 2.836405 0.000000 6 N 5.941244 5.196116 6.232362 3.089947 1.352118 7 N 7.653002 5.366716 5.653513 4.473258 2.188389 8 N 2.551933 5.244784 7.428728 2.780659 4.360979 9 N 9.344258 12.670425 13.201554 9.032713 10.132626 10 C 7.223350 5.871459 6.210248 4.053976 2.082861 11 C 6.630916 4.059557 5.231606 3.786476 1.345149 12 C 4.113044 3.000328 5.821064 2.421939 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701004 3.808547 5.598556 2.951678 5.053427 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320124 9.538664 5.000042 5.935857 18 C 2.540900 6.332727 8.802875 4.100831 5.337428 19 C 8.190255 11.558771 12.301855 8.003241 9.138866 20 C 3.985957 7.618187 9.510002 4.777720 6.036196 21 C 4.702076 8.696931 10.858525 6.093775 7.020732 22 C 6.074454 9.922220 11.660864 6.979744 7.924374 23 C 6.760552 10.195342 11.253557 6.785582 7.969793 24 C 6.291626 9.296959 9.958369 5.633299 7.115837 25 C 4.977299 7.979791 9.015308 4.498327 6.099943 26 C 5.268116 2.371569 3.619470 2.356631 3.023599 27 C 6.426091 3.620120 2.345527 2.648917 3.661571 28 C 7.587672 4.072628 1.343918 4.032011 4.678484 29 C 7.827869 3.614576 2.348014 4.942614 5.155193 30 C 6.912368 2.344317 3.604249 4.792626 4.721440 31 C 5.598896 1.358205 4.058528 3.679693 3.692297 32 H 8.002593 6.945604 6.871641 4.782271 3.124723 33 H 6.827789 3.467179 4.998594 4.269078 2.134750 34 H 4.145760 4.777142 5.742490 0.975546 3.193681 35 H 2.841847 2.273529 6.216353 3.353538 4.124201 36 H 2.455348 7.231735 10.616987 6.063108 6.863560 37 H 4.426093 8.698956 11.377743 6.591597 7.270142 38 H 6.772662 10.779995 12.705981 7.999379 8.770002 39 H 7.115432 9.742429 9.805953 5.820235 7.443034 40 H 4.917229 7.367429 8.011202 3.651133 5.606874 41 H 6.571764 4.508056 2.586576 2.254012 3.769989 42 H 8.859716 4.504208 2.586969 5.985059 6.122854 43 H 7.344890 2.553704 4.504946 5.759096 5.450238 44 H 4.190050 2.293864 6.125113 3.357583 2.075243 45 H 3.523584 3.817219 6.768097 2.732920 2.039728 46 H 4.200580 4.644565 5.473269 2.609307 5.166144 47 H 3.440301 4.394061 6.573439 3.932697 5.958968 48 H 4.593688 3.479808 4.883598 3.355286 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414407 6.405308 0.000000 9 N 9.127584 11.195631 7.630030 0.000000 10 C 1.317289 1.358439 5.702884 9.877499 0.000000 11 C 2.201565 1.317425 5.651704 11.291381 2.085883 12 C 2.434165 3.601575 3.366739 10.030081 3.471991 13 C 3.305460 4.411154 2.973656 10.014684 4.294755 14 C 4.606735 5.896920 2.478150 10.049323 5.724891 15 C 5.736714 6.928916 3.180163 10.371395 6.778244 16 C 4.701730 6.426039 1.299698 8.886656 5.971576 17 C 6.024715 8.043401 2.302629 7.750567 7.337486 18 C 5.222950 7.351326 1.381473 6.858664 6.522140 19 C 8.198793 10.327588 6.489940 1.156987 9.035012 20 C 5.596408 7.832358 2.467080 5.385032 6.807934 21 C 6.496042 8.747378 3.729603 4.825977 7.662597 22 C 7.214260 9.458630 4.874462 3.504821 8.268891 23 C 7.142302 9.340784 5.087481 2.591568 8.101120 24 C 6.330156 8.485272 4.253427 3.507516 7.291614 25 C 5.505175 7.692078 2.874892 4.829069 6.604129 26 C 4.049413 4.385670 4.434306 11.357783 4.680803 27 C 4.428637 4.484348 5.199634 11.543091 4.807049 28 C 5.516966 5.070740 6.545648 12.860900 5.664460 29 C 6.207335 5.543471 7.212754 13.939276 6.343561 30 C 5.943775 5.459946 6.686793 13.796028 6.248133 31 C 4.931899 4.901233 5.360135 12.569309 5.465825 32 H 2.097562 2.150169 6.317960 9.564674 1.080791 33 H 3.230396 2.144058 6.154365 12.243314 3.145152 34 H 3.198000 4.967325 1.952879 8.165272 4.324404 35 H 5.089131 6.144596 3.317532 10.940723 6.149937 36 H 6.896269 8.937470 3.344529 7.700268 8.193662 37 H 6.861402 9.070755 4.065381 5.629680 8.054652 38 H 8.040381 10.265428 5.831514 3.484193 9.062593 39 H 6.593080 8.630187 4.893834 3.489312 7.431936 40 H 5.103714 7.182371 2.528721 5.642978 6.180100 41 H 4.215597 4.531983 4.952703 10.747930 4.598503 42 H 7.154858 6.270303 8.285654 14.942875 7.170472 43 H 6.736193 6.136536 7.440089 14.699230 7.017259 44 H 3.260696 3.963289 4.084134 10.962288 4.120352 45 H 2.510908 4.179301 2.755024 9.206300 3.738936 46 H 5.626185 6.940561 3.005897 9.654602 6.647225 47 H 6.630826 7.919944 3.470585 10.541521 7.735750 48 H 6.094851 6.952460 4.187747 11.337950 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975926 2.527143 1.506716 2.481795 17 C 7.231254 4.806207 4.827133 3.916586 4.667183 18 C 6.671941 4.391129 4.280201 3.673765 4.351445 19 C 10.336861 8.958722 8.936012 8.923498 9.275034 20 C 7.371740 5.364798 5.292373 4.938437 5.488203 21 C 8.350931 6.398453 6.529373 6.144777 6.774795 22 C 9.221250 7.474582 7.595032 7.342053 7.890848 23 C 9.219779 7.666250 7.631689 7.541354 7.940122 24 C 8.340901 6.828333 6.606663 6.600966 6.881521 25 C 7.374079 5.634991 5.353986 5.240921 5.571475 26 C 3.312532 2.514833 1.525451 2.537102 2.999973 27 C 3.715939 3.580502 2.535355 3.621629 3.665331 28 C 4.381827 4.716009 3.805715 4.764998 4.657180 29 C 4.702325 5.073126 4.347236 5.118541 5.097986 30 C 4.384552 4.384825 3.844026 4.417015 4.640881 31 C 3.694739 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221411 6.626498 7.627086 33 H 1.080455 2.865656 3.583169 4.880841 5.917536 34 H 4.342227 2.648810 1.931196 2.502543 3.100609 35 H 4.928402 2.743330 2.164446 1.092082 2.154363 36 H 8.155250 5.767181 5.886480 4.952468 5.664035 37 H 8.594258 6.547956 6.815894 6.306822 7.048571 38 H 10.055287 8.333178 8.554526 8.271954 8.869214 39 H 8.587952 7.285957 6.949543 7.077630 7.224047 40 H 6.829187 5.151131 4.640639 4.617636 4.799052 41 H 3.990288 3.823665 2.730554 3.865591 3.818438 42 H 5.532900 6.119874 5.430001 6.168892 6.061744 43 H 5.036897 5.061326 4.689296 5.087906 5.351954 44 H 2.734084 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177270 2.732127 4.177779 46 H 6.056027 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246037 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434583 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254690 5.767533 10.306992 6.776826 27 C 4.879856 7.248543 6.572461 10.556396 7.393286 28 C 6.129544 8.535117 7.920947 11.893988 8.770883 29 C 6.575779 8.987957 8.559432 12.933102 9.559750 30 C 5.868213 8.213349 7.964284 12.739832 9.098860 31 C 4.528702 6.855402 6.612106 11.493205 7.768668 32 H 6.751817 7.928898 7.026107 8.816022 7.098768 33 H 5.744781 7.656053 7.228763 11.259695 8.076915 34 H 2.467275 4.218275 3.204007 7.109710 3.804240 35 H 2.119875 4.263838 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182570 5.870456 4.631784 2.673000 3.401125 40 H 3.779629 4.020341 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804176 6.939060 42 H 7.639337 10.053452 9.635281 13.952129 10.629981 43 H 6.507181 8.765592 8.657462 13.625001 9.866909 44 H 3.397391 5.168265 5.019744 9.875348 6.133304 45 H 2.561054 3.946410 3.543884 8.121145 4.481839 46 H 2.769888 4.797994 4.201689 8.595281 5.103368 47 H 2.685930 4.466472 4.389512 9.436562 5.581870 48 H 3.436698 5.699854 5.407991 10.257109 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384571 0.000000 26 C 8.040452 9.082095 9.041507 7.941076 6.731902 27 C 8.716777 9.626864 9.388698 8.175430 7.089930 28 C 10.096945 11.008850 10.748981 9.515150 8.452061 29 C 10.847953 11.858887 11.725687 10.547457 9.403861 30 C 10.320648 11.430087 11.458560 10.375087 9.144396 31 C 8.965932 10.097693 10.184753 9.151933 7.891082 32 H 7.860074 8.297107 8.025943 7.273337 6.779027 33 H 9.084962 10.039347 10.092974 9.195268 8.148751 34 H 5.125497 6.013241 5.855760 4.742156 3.559096 35 H 6.797685 8.066532 8.396158 7.543700 6.170767 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281450 9.077272 8.707453 7.441527 6.456927 42 H 11.924988 12.925352 12.764087 11.565597 10.443199 43 H 11.041023 12.202601 12.315035 11.278535 10.015382 44 H 7.088288 8.241835 8.554293 7.783702 6.553553 45 H 5.413169 6.510384 6.809709 6.096543 4.911496 46 H 6.457087 7.444789 7.323671 6.168457 4.938077 47 H 6.777605 7.933586 8.086920 7.122878 5.810669 48 H 7.837594 8.941647 8.944139 7.835870 6.553263 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654487 5.647914 6.481419 7.248895 7.254964 33 H 3.143340 3.631240 4.037468 4.053780 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308632 8.323804 9.604951 10.027240 9.208452 37 H 8.336661 9.153046 10.518456 11.155142 10.503817 38 H 10.057354 10.647591 12.031169 12.851054 12.375852 39 H 8.167592 8.218651 9.506709 10.631991 10.600618 40 H 5.917598 6.159568 7.500026 8.501794 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903428 4.957165 4.024975 45 H 3.460288 4.489799 5.708508 6.125769 5.418165 46 H 3.319369 3.650639 4.732858 5.439513 5.223028 47 H 4.010414 4.727004 5.639298 5.963909 5.412874 48 H 2.673587 3.195730 3.931862 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506598 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953888 4.925400 0.000000 35 H 2.823180 7.125533 4.807310 3.501509 0.000000 36 H 7.853494 8.734445 8.586612 5.257773 5.208231 37 H 9.127841 8.318713 9.264394 5.652908 6.806462 38 H 11.028354 9.047135 10.877880 7.035115 8.933795 39 H 9.452457 7.325338 9.465561 5.024979 8.083102 40 H 7.139351 6.424809 7.563092 2.775608 5.630858 41 H 3.363095 5.297710 4.176853 3.177368 4.518860 42 H 3.383894 8.033425 4.818160 6.932243 6.048320 43 H 2.131928 8.044228 4.130809 6.555810 4.557425 44 H 2.788373 5.156168 2.700328 3.637924 2.575060 45 H 4.093893 4.587228 3.794584 2.552579 3.023258 46 H 4.244817 7.389569 6.232594 2.674067 3.059627 47 H 4.434442 8.579521 6.846439 3.908779 2.518377 48 H 3.076380 7.890701 5.746275 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829097 10.120233 7.382053 5.480866 42 H 11.088654 12.237524 13.922616 11.609464 9.521021 43 H 9.711314 11.140007 13.116326 11.557251 9.248390 44 H 6.064028 7.097107 9.046806 8.298529 6.114137 45 H 4.854899 5.511917 7.326692 6.668253 4.602322 46 H 5.806263 6.889209 8.470005 6.394394 4.056883 47 H 5.354070 6.961456 8.863546 7.541212 5.151360 48 H 6.693218 8.111951 9.929915 8.103406 5.716837 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462835 5.955845 4.499708 0.000000 45 H 4.572660 7.183336 6.061994 1.771437 0.000000 46 H 3.491630 6.394374 6.056847 4.763877 4.403374 47 H 4.895418 6.878313 5.991852 4.922467 4.823800 48 H 3.557340 5.139903 4.555418 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940866054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000051 -0.000006 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000138 -0.000000417 -0.000000483 2 9 0.000000111 0.000000093 -0.000000067 3 9 0.000000640 0.000000832 0.000000324 4 8 0.000000231 0.000000201 0.000000035 5 7 -0.000000286 0.000000127 0.000000409 6 7 -0.000000219 0.000000115 0.000000535 7 7 -0.000000181 0.000000283 0.000000790 8 7 -0.000000069 -0.000000221 -0.000000235 9 7 -0.000000357 -0.000000500 -0.000000034 10 6 -0.000000307 0.000000293 0.000000698 11 6 -0.000000305 0.000000206 0.000000633 12 6 -0.000000075 -0.000000007 0.000000108 13 6 -0.000000008 0.000000126 0.000000089 14 6 0.000000190 -0.000000010 -0.000000233 15 6 0.000000292 0.000000067 -0.000000382 16 6 -0.000000018 -0.000000217 -0.000000297 17 6 -0.000000097 -0.000000507 -0.000000540 18 6 -0.000000161 -0.000000425 -0.000000226 19 6 -0.000000556 -0.000000320 -0.000000290 20 6 -0.000000227 -0.000000355 -0.000000387 21 6 -0.000000349 -0.000000647 -0.000000261 22 6 -0.000000338 -0.000000654 -0.000000290 23 6 -0.000000263 -0.000000465 -0.000000155 24 6 -0.000000217 -0.000000216 -0.000000069 25 6 0.000000052 -0.000000254 -0.000000132 26 6 0.000000285 0.000000282 0.000000072 27 6 0.000000387 0.000000477 0.000000213 28 6 0.000000438 0.000000676 0.000000337 29 6 0.000000489 0.000000628 0.000000178 30 6 0.000000350 0.000000444 0.000000162 31 6 0.000000205 0.000000320 0.000000079 32 1 -0.000000399 0.000000262 0.000000838 33 1 -0.000000136 0.000000325 0.000000550 34 1 0.000000070 0.000000060 0.000000024 35 1 0.000000111 -0.000000079 -0.000000237 36 1 -0.000000307 -0.000000686 -0.000000564 37 1 -0.000000471 -0.000000716 -0.000000339 38 1 -0.000000569 -0.000000726 -0.000000304 39 1 -0.000000085 -0.000000106 -0.000000079 40 1 0.000000043 -0.000000105 -0.000000142 41 1 0.000000362 0.000000531 0.000000232 42 1 0.000000578 0.000000773 0.000000291 43 1 0.000000334 0.000000420 0.000000118 44 1 -0.000000164 -0.000000066 0.000000171 45 1 -0.000000250 -0.000000138 0.000000112 46 1 0.000000447 0.000000141 -0.000000333 47 1 0.000000451 -0.000000017 -0.000000568 48 1 0.000000487 0.000000173 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000838 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 0.000000197 RMS 0.000000033 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= -5.14D-11 DEPred=-7.57D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.52534470D-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= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A63 2.10701 -0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14338 D1 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23099 -0.00000 0.00000 0.00000 0.00000 1.23099 D6 -0.87997 0.00000 0.00000 0.00000 0.00000 -0.87997 D7 -2.97662 0.00000 0.00000 0.00000 0.00000 -2.97662 D8 0.00204 -0.00000 0.00000 -0.00000 -0.00000 0.00204 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 0.00000 0.00000 0.00000 0.00000 -0.00324 D11 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D12 -3.11145 0.00000 0.00000 0.00000 0.00000 -3.11145 D13 0.03728 0.00000 0.00000 0.00000 0.00000 0.03728 D14 -1.57843 0.00000 0.00000 0.00001 0.00001 -1.57842 D15 2.56202 0.00000 0.00000 0.00001 0.00001 2.56202 D16 0.52063 0.00000 0.00000 0.00001 0.00001 0.52063 D17 1.52651 0.00000 0.00000 0.00001 0.00001 1.52651 D18 -0.61623 0.00000 0.00000 0.00001 0.00001 -0.61622 D19 -2.65762 0.00000 0.00000 0.00001 0.00001 -2.65761 D20 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D22 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D23 -3.13600 0.00000 0.00000 0.00000 0.00000 -3.13600 D24 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D25 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D26 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D27 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D28 0.01218 -0.00000 0.00000 -0.00000 -0.00000 0.01218 D29 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90251 -0.00000 0.00000 0.00001 0.00001 0.90252 D31 3.02019 0.00000 0.00000 0.00001 0.00001 3.02019 D32 -1.14489 0.00000 0.00000 0.00001 0.00001 -1.14488 D33 3.03231 -0.00000 0.00000 0.00001 0.00001 3.03231 D34 -1.13320 0.00000 0.00000 0.00001 0.00001 -1.13320 D35 0.98490 0.00000 0.00000 0.00001 0.00001 0.98491 D36 -1.16025 -0.00000 0.00000 0.00000 0.00000 -1.16024 D37 0.95743 0.00000 0.00000 0.00000 0.00000 0.95743 D38 3.07554 0.00000 0.00000 0.00001 0.00001 3.07554 D39 -1.04444 0.00000 0.00000 0.00000 0.00000 -1.04444 D40 1.08536 0.00000 0.00000 0.00000 0.00000 1.08536 D41 -3.13282 -0.00000 0.00000 0.00000 0.00000 -3.13282 D42 3.12509 0.00000 0.00000 0.00000 0.00000 3.12509 D43 -1.02829 0.00000 0.00000 0.00000 0.00000 -1.02829 D44 1.03672 -0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01570 -0.00000 0.00000 0.00000 0.00000 1.01570 D46 -3.13768 -0.00000 0.00000 0.00000 0.00000 -3.13768 D47 -1.07267 -0.00000 0.00000 0.00000 0.00000 -1.07267 D48 -0.01563 0.00000 0.00000 -0.00000 -0.00000 -0.01563 D49 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 D50 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06311 D51 -1.06035 -0.00000 0.00000 -0.00000 -0.00000 -1.06035 D52 -2.11045 -0.00000 0.00000 -0.00000 -0.00000 -2.11045 D53 1.04928 -0.00000 0.00000 -0.00000 -0.00000 1.04927 D54 0.99924 0.00000 0.00000 -0.00000 -0.00000 0.99924 D55 3.09460 -0.00000 0.00000 -0.00000 -0.00000 3.09460 D56 -1.09606 0.00000 0.00000 -0.00000 -0.00000 -1.09606 D57 -1.14491 -0.00000 0.00000 -0.00000 -0.00000 -1.14491 D58 0.95045 -0.00000 0.00000 -0.00000 -0.00000 0.95045 D59 3.04298 -0.00000 0.00000 -0.00000 -0.00000 3.04298 D60 3.07570 0.00000 0.00000 -0.00000 -0.00000 3.07570 D61 -1.11212 -0.00000 0.00000 -0.00000 -0.00000 -1.11212 D62 0.98040 0.00000 0.00000 -0.00000 -0.00000 0.98040 D63 2.38022 -0.00000 0.00000 -0.00001 -0.00001 2.38022 D64 -0.79136 -0.00000 0.00000 -0.00001 -0.00001 -0.79137 D65 -1.75134 -0.00000 0.00000 -0.00001 -0.00001 -1.75135 D66 1.36026 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-0.00000 -3.13994 D85 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11650 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D92 -3.13075 0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13803 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.501545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928247 6.666794 2 9 0 -2.010742 10.807681 2.820759 3 9 0 2.349017 9.406356 -0.071948 4 8 0 1.087312 8.425773 4.448299 5 7 0 1.127532 11.186777 5.096721 6 7 0 2.119165 10.907678 5.972500 7 7 0 2.735336 12.581997 4.589404 8 7 0 -0.487348 7.382554 6.488942 9 7 0 3.761468 4.252726 11.999757 10 6 0 3.055883 11.767505 5.628254 11 6 0 1.517478 12.184094 4.282641 12 6 0 -0.104803 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346834 8.332256 4.367486 15 6 0 -1.354424 7.107843 3.441628 16 6 0 -1.471173 7.876924 5.798361 17 6 0 -2.190566 7.235632 8.031524 18 6 0 -0.870981 7.018645 7.765211 19 6 0 2.981972 4.723800 11.286250 20 6 0 0.123612 6.437371 8.684355 21 6 0 -0.112480 6.380335 10.061754 22 6 0 0.818382 5.817810 10.916926 23 6 0 2.013413 5.306415 10.402802 24 6 0 2.264316 5.366694 9.029862 25 6 0 1.324680 5.928396 8.182153 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168860 9.310348 1.952776 28 6 0 1.266860 9.753455 0.645389 29 6 0 0.295527 10.538314 0.050610 30 6 0 -0.817124 10.888806 0.804695 31 6 0 -0.912045 10.444210 2.109791 32 1 0 4.002405 11.814554 6.147862 33 1 0 0.888631 12.583477 3.500064 34 1 0 0.945320 8.005933 5.317358 35 1 0 -2.208102 8.961266 4.132526 36 1 0 -2.740510 7.011530 8.932602 37 1 0 -1.024857 6.794588 10.475513 38 1 0 0.629613 5.779427 11.983391 39 1 0 3.192178 4.971452 8.633062 40 1 0 1.514428 5.970840 7.116921 41 1 0 1.950854 8.701014 2.384540 42 1 0 0.412445 10.864229 -0.975667 43 1 0 -1.611960 11.500803 0.395485 44 1 0 -0.927138 11.085601 4.823356 45 1 0 -0.254336 10.104959 6.136242 46 1 0 -0.464712 6.500675 3.615414 47 1 0 -2.238549 6.494281 3.627268 48 1 0 -1.365819 7.414828 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468537 3.895186 5.601523 2.836408 0.000000 6 N 5.941244 5.196114 6.232348 3.089946 1.352118 7 N 7.652995 5.366708 5.653507 4.473265 2.188389 8 N 2.551933 5.244786 7.428729 2.780662 4.360989 9 N 9.344258 12.670432 13.201553 9.032716 10.132650 10 C 7.223349 5.871454 6.210233 4.053978 2.082861 11 C 6.630906 4.059550 5.231610 3.786485 1.345149 12 C 4.113035 3.000331 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701009 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266226 17 C 1.719250 6.320122 9.538664 5.000042 5.935856 18 C 2.540900 6.332729 8.802875 4.100832 5.337435 19 C 8.190256 11.558777 12.301855 8.003244 9.138889 20 C 3.985957 7.618190 9.510002 4.777722 6.036209 21 C 4.702076 8.696942 10.858531 6.093783 7.020760 22 C 6.074454 9.922231 11.660869 6.979752 7.924403 23 C 6.760553 10.195348 11.253557 6.785585 7.969814 24 C 6.291627 9.296957 9.958363 5.633295 7.115844 25 C 4.977301 7.979787 9.015302 4.498322 6.099945 26 C 5.268113 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678480 29 C 7.827867 3.614576 2.348014 4.942613 5.155188 30 C 6.912366 2.344316 3.604249 4.792626 4.721436 31 C 5.598893 1.358205 4.058528 3.679693 3.692293 32 H 8.002595 6.945598 6.871620 4.782271 3.124724 33 H 6.827774 3.467169 4.998609 4.269090 2.134750 34 H 4.145758 4.777143 5.742488 0.975546 3.193688 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231732 10.616986 6.063108 6.863557 37 H 4.426093 8.698973 11.377754 6.591610 7.270179 38 H 6.772662 10.780011 12.705989 7.999390 8.770039 39 H 7.115433 9.742423 9.805942 5.820226 7.443033 40 H 4.917232 7.367419 8.011189 3.651118 5.606861 41 H 6.571764 4.508056 2.586576 2.254010 3.769987 42 H 8.859715 4.504208 2.586969 5.985058 6.122849 43 H 7.344887 2.553704 4.504946 5.759096 5.450234 44 H 4.190035 2.293868 6.125117 3.357583 2.075242 45 H 3.523578 3.817224 6.768095 2.732917 2.039728 46 H 4.200585 4.644565 5.473271 2.609306 5.166145 47 H 3.440309 4.394062 6.573442 3.932697 5.958969 48 H 4.593693 3.479809 4.883601 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405321 0.000000 9 N 9.127616 11.195671 7.630030 0.000000 10 C 1.317289 1.358439 5.702899 9.877541 0.000000 11 C 2.201565 1.317425 5.651714 11.291412 2.085883 12 C 2.434166 3.601575 3.366743 10.030092 3.471992 13 C 3.305458 4.411155 2.973658 10.014688 4.294754 14 C 4.606737 5.896920 2.478149 10.049322 5.724892 15 C 5.736713 6.928917 3.180158 10.371385 6.778244 16 C 4.701736 6.426041 1.299698 8.886656 5.971582 17 C 6.024722 8.043402 2.302629 7.750568 7.337493 18 C 5.222965 7.351337 1.381473 6.858664 6.522156 19 C 8.198824 10.327625 6.489940 1.156987 9.035052 20 C 5.596430 7.832379 2.467080 5.385032 6.807958 21 C 6.496081 8.747416 3.729606 4.825977 7.662640 22 C 7.214301 9.458672 4.874465 3.504820 8.268938 23 C 7.142331 9.340817 5.087481 2.591568 8.101156 24 C 6.330168 8.485289 4.253425 3.507516 7.291632 25 C 5.505181 7.692087 2.874889 4.829069 6.604140 26 C 4.049406 4.385666 4.434308 11.357786 4.680795 27 C 4.428626 4.484344 5.199635 11.543093 4.807038 28 C 5.516953 5.070733 6.545649 12.860901 5.664446 29 C 6.207324 5.543460 7.212755 13.939279 6.343546 30 C 5.943767 5.459934 6.686794 13.796031 6.248120 31 C 4.931893 4.901225 5.360137 12.569313 5.465816 32 H 2.097562 2.150169 6.317977 9.564725 1.080791 33 H 3.230396 2.144058 6.154373 12.243341 3.145152 34 H 3.198006 4.967337 1.952882 8.165275 4.324414 35 H 5.089133 6.144592 3.317532 10.940724 6.149937 36 H 6.896275 8.937470 3.344529 7.700270 8.193668 37 H 6.861451 9.070801 4.065387 5.629679 8.054705 38 H 8.040431 10.265480 5.831517 3.484193 9.062651 39 H 6.593081 8.630196 4.893830 3.489312 7.431944 40 H 5.103702 7.182364 2.528715 5.642978 6.180092 41 H 4.215584 4.531983 4.952704 10.747930 4.598493 42 H 7.154846 6.270292 8.285654 14.942877 7.170456 43 H 6.736186 6.136523 7.440090 14.699235 7.017247 44 H 3.260698 3.963287 4.084134 10.962296 4.120352 45 H 2.510911 4.179302 2.755028 9.206309 3.738938 46 H 5.626184 6.940565 3.005891 9.654589 6.647226 47 H 6.630827 7.919945 3.470578 10.541506 7.735751 48 H 6.094849 6.952460 4.187743 11.337940 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231251 4.806202 4.827131 3.916586 4.667184 18 C 6.671948 4.391131 4.280202 3.673765 4.351441 19 C 10.336889 8.958732 8.936016 8.923498 9.275024 20 C 7.371755 5.364803 5.292375 4.938437 5.488197 21 C 8.350960 6.398470 6.529382 6.144780 6.774788 22 C 9.221282 7.474599 7.595041 7.342055 7.890840 23 C 9.219804 7.666259 7.631692 7.541353 7.940114 24 C 8.340912 6.828332 6.606660 6.600963 6.881514 25 C 7.374085 5.634986 5.353981 5.240917 5.571469 26 C 3.312532 2.514833 1.525451 2.537102 2.999975 27 C 3.715942 3.580502 2.535355 3.621630 3.665333 28 C 4.381829 4.716009 3.805715 4.764998 4.657182 29 C 4.702323 5.073127 4.347236 5.118541 5.097988 30 C 4.384546 4.384827 3.844026 4.417015 4.640883 31 C 3.694734 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342238 2.648811 1.931196 2.502542 3.100605 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155245 5.767175 5.886478 4.952468 5.664036 37 H 8.594295 6.547981 6.815909 6.306828 7.048565 38 H 10.055328 8.333201 8.554538 8.271958 8.869205 39 H 8.587956 7.285950 6.949536 7.077625 7.224039 40 H 6.829178 5.151115 4.640626 4.617629 4.799048 41 H 3.990294 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119875 5.430001 6.168892 6.061746 43 H 5.036889 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177270 2.732129 4.177780 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767534 10.306995 6.776828 27 C 4.879857 7.248542 6.572461 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559751 30 C 5.868212 8.213348 7.964285 12.739836 9.098862 31 C 4.528701 6.855400 6.612107 11.493209 7.768670 32 H 6.751824 7.928908 7.026126 8.816071 7.098797 33 H 5.744779 7.656045 7.228767 11.259720 8.076926 34 H 2.467275 4.218275 3.204009 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053451 9.635282 13.952130 10.629982 43 H 6.507181 8.765590 8.657463 13.625005 9.866910 44 H 3.397384 5.168255 5.019741 9.875355 6.133305 45 H 2.561054 3.946406 3.543886 8.121154 4.481844 46 H 2.769888 4.797995 4.201685 8.595268 5.103361 47 H 2.685930 4.466473 4.389507 9.436548 5.581861 48 H 3.436698 5.699854 5.407989 10.257100 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082103 9.041510 7.941072 6.731897 27 C 8.716784 9.626871 9.388700 8.175425 7.089923 28 C 10.096952 11.008856 10.748982 9.515144 8.452055 29 C 10.847961 11.858894 11.725689 10.547452 9.403855 30 C 10.320658 11.430096 11.458564 10.375084 9.144391 31 C 8.965941 10.097702 10.184757 9.151930 7.891077 32 H 7.860125 8.297163 8.025987 7.273360 6.779041 33 H 9.084986 10.039374 10.092995 9.195277 8.148754 34 H 5.125505 6.013249 5.855763 4.742153 3.559091 35 H 6.797690 8.066536 8.396159 7.543697 6.170764 36 H 2.929152 4.245966 5.260104 5.269083 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281456 9.077278 8.707453 7.441522 6.456920 42 H 11.924996 12.925359 12.764088 11.565592 10.443194 43 H 11.041033 12.202611 12.315038 11.278532 10.015377 44 H 7.088301 8.241848 8.554300 7.783699 6.553546 45 H 5.413187 6.510401 6.809717 6.096540 4.911489 46 H 6.457077 7.444778 7.323660 6.168448 4.938070 47 H 6.777593 7.933572 8.086907 7.122869 5.810663 48 H 7.837588 8.941640 8.944131 7.835862 6.553257 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647900 6.481400 7.248877 7.254950 33 H 3.143346 3.631253 4.037481 4.053787 3.611996 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308630 8.323803 9.604950 10.027238 9.208450 37 H 8.336676 9.153058 10.518469 11.155156 10.503832 38 H 10.057366 10.647602 12.031179 12.851065 12.375865 39 H 8.167584 8.218640 9.506699 10.631981 10.600609 40 H 5.917585 6.159555 7.500013 8.501781 8.334670 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650641 4.732860 5.439515 5.223029 47 H 4.010415 4.727006 5.639300 5.963911 5.412875 48 H 2.673590 3.195733 3.931865 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953897 4.925411 0.000000 35 H 2.823180 7.125534 4.807304 3.501508 0.000000 36 H 7.853491 8.734455 8.586601 5.257772 5.208230 37 H 9.127857 8.318772 9.264424 5.652921 6.806471 38 H 11.028367 9.047203 10.877914 7.035126 8.933801 39 H 9.452449 7.325348 9.465565 5.024972 8.083097 40 H 7.139339 6.424803 7.563084 2.775593 5.630852 41 H 3.363095 5.297696 4.176868 3.177366 4.518860 42 H 3.383894 8.033405 4.818167 6.932242 6.048320 43 H 2.131928 8.044214 4.130805 6.555809 4.557424 44 H 2.788377 5.156169 2.700324 3.637924 2.575057 45 H 4.093896 4.587231 3.794582 2.552578 3.023262 46 H 4.244817 7.389569 6.232601 2.674062 3.059627 47 H 4.434444 8.579522 6.846440 3.908775 2.518378 48 H 3.076382 7.890698 5.746280 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829108 10.120241 7.382042 5.480852 42 H 11.088652 12.237538 13.922627 11.609453 9.521008 43 H 9.711311 11.140023 13.116340 11.557242 9.248378 44 H 6.064015 7.097127 9.046826 8.298520 6.114120 45 H 4.854894 5.511945 7.326715 6.668243 4.602304 46 H 5.806265 6.889201 8.469993 6.394385 4.056879 47 H 5.354072 6.961443 8.863530 7.541205 5.151360 48 H 6.693219 8.111947 9.929908 8.103398 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491633 6.394375 6.056848 4.763875 4.403373 47 H 4.895420 6.878316 5.991853 4.922464 4.823801 48 H 3.557343 5.139905 4.555420 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938240681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000025 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3139 761. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000152 -0.000000457 -0.000000478 2 9 0.000000142 0.000000096 -0.000000002 3 9 0.000000616 0.000000843 0.000000346 4 8 0.000000142 0.000000149 0.000000112 5 7 -0.000000171 0.000000211 0.000000553 6 7 -0.000000332 0.000000116 0.000000394 7 7 -0.000000196 0.000000449 0.000000799 8 7 -0.000000031 -0.000000166 -0.000000146 9 7 -0.000000426 -0.000000431 -0.000000088 10 6 -0.000000370 0.000000158 0.000000800 11 6 -0.000000260 0.000000045 0.000000476 12 6 -0.000000111 0.000000019 0.000000183 13 6 0.000000068 0.000000164 -0.000000022 14 6 0.000000155 0.000000030 -0.000000262 15 6 0.000000406 0.000000080 -0.000000371 16 6 0.000000113 -0.000000291 -0.000000308 17 6 -0.000000158 -0.000000642 -0.000000454 18 6 -0.000000109 -0.000000347 -0.000000353 19 6 -0.000000188 -0.000000549 0.000000020 20 6 -0.000000224 -0.000000412 -0.000000276 21 6 -0.000000395 -0.000000520 -0.000000412 22 6 -0.000000521 -0.000000510 -0.000000188 23 6 -0.000000341 -0.000000412 -0.000000199 24 6 -0.000000139 -0.000000276 -0.000000301 25 6 -0.000000232 -0.000000222 -0.000000194 26 6 0.000000231 0.000000284 0.000000115 27 6 0.000000332 0.000000493 0.000000217 28 6 0.000000473 0.000000650 0.000000266 29 6 0.000000502 0.000000652 0.000000228 30 6 0.000000347 0.000000456 0.000000126 31 6 0.000000220 0.000000252 0.000000123 32 1 -0.000000383 0.000000278 0.000000855 33 1 -0.000000137 0.000000302 0.000000529 34 1 0.000000071 0.000000083 0.000000005 35 1 0.000000122 -0.000000076 -0.000000273 36 1 -0.000000290 -0.000000700 -0.000000570 37 1 -0.000000422 -0.000000702 -0.000000375 38 1 -0.000000528 -0.000000720 -0.000000252 39 1 -0.000000044 -0.000000146 -0.000000066 40 1 0.000000023 -0.000000116 -0.000000140 41 1 0.000000363 0.000000508 0.000000207 42 1 0.000000577 0.000000777 0.000000283 43 1 0.000000352 0.000000427 0.000000108 44 1 -0.000000167 -0.000000027 0.000000135 45 1 -0.000000227 -0.000000148 0.000000085 46 1 0.000000409 0.000000150 -0.000000337 47 1 0.000000405 -0.000000024 -0.000000556 48 1 0.000000483 0.000000222 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 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 0.000000262 RMS 0.000000053 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= 2.41D-11 DEPred=-3.50D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.19691586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.15531 0.84469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 -0.00000 0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 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2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 0.00000 2.07429 A74 2.13907 0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 0.00000 2.06262 A76 2.09714 0.00000 -0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 0.00000 2.05307 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 A85 3.14338 -0.00000 -0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 -0.00000 -0.00000 0.00000 -0.00000 1.23099 D6 -0.87997 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.928337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928240 6.666790 2 9 0 -2.010743 10.807680 2.820761 3 9 0 2.349017 9.406363 -0.071949 4 8 0 1.087312 8.425773 4.448298 5 7 0 1.127529 11.186775 5.096724 6 7 0 2.119159 10.907677 5.972508 7 7 0 2.735335 12.581996 4.589413 8 7 0 -0.487347 7.382552 6.488939 9 7 0 3.761469 4.252732 11.999759 10 6 0 3.055878 11.767504 5.628265 11 6 0 1.517479 12.184092 4.282646 12 6 0 -0.104806 10.428549 5.106726 13 6 0 -0.056365 9.192570 4.169299 14 6 0 -1.346833 8.332253 4.367483 15 6 0 -1.354421 7.107841 3.441624 16 6 0 -1.471172 7.876920 5.798358 17 6 0 -2.190565 7.235626 8.031521 18 6 0 -0.870980 7.018643 7.765208 19 6 0 2.981972 4.723804 11.286251 20 6 0 0.123613 6.437371 8.684353 21 6 0 -0.112470 6.380357 10.061755 22 6 0 0.818393 5.817834 10.916928 23 6 0 2.013414 5.306418 10.402802 24 6 0 2.264308 5.366674 9.029859 25 6 0 1.324671 5.928375 8.182149 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168860 9.310351 1.952775 28 6 0 1.266859 9.753459 0.645389 29 6 0 0.295526 10.538319 0.050611 30 6 0 -0.817125 10.888809 0.804696 31 6 0 -0.912046 10.444211 2.109791 32 1 0 4.002398 11.814554 6.147878 33 1 0 0.888634 12.583474 3.500065 34 1 0 0.945321 8.005933 5.317357 35 1 0 -2.208102 8.961262 4.132523 36 1 0 -2.740509 7.011522 8.932598 37 1 0 -1.024839 6.794627 10.475513 38 1 0 0.629631 5.779468 11.983394 39 1 0 3.192162 4.971416 8.633058 40 1 0 1.514412 5.970802 7.116915 41 1 0 1.950854 8.701017 2.384538 42 1 0 0.412444 10.864235 -0.975666 43 1 0 -1.611962 11.500806 0.395486 44 1 0 -0.927139 11.085600 4.823355 45 1 0 -0.254340 10.104957 6.136241 46 1 0 -0.464709 6.500674 3.615411 47 1 0 -2.238546 6.494278 3.627261 48 1 0 -1.365814 7.414828 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233238 4.794381 0.000000 5 N 5.468537 3.895186 5.601525 2.836407 0.000000 6 N 5.941241 5.196114 6.232355 3.089947 1.352118 7 N 7.652994 5.366711 5.653511 4.473263 2.188389 8 N 2.551933 5.244785 7.428729 2.780661 4.360986 9 N 9.344257 12.670430 13.201556 9.032716 10.132645 10 C 7.223346 5.871456 6.210240 4.053979 2.082861 11 C 6.630906 4.059553 5.231609 3.786482 1.345149 12 C 4.113035 3.000329 5.821064 2.421938 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875506 2.437282 3.847409 15 C 3.701009 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266225 17 C 1.719250 6.320121 9.538665 5.000041 5.935854 18 C 2.540900 6.332727 8.802876 4.100831 5.337431 19 C 8.190255 11.558775 12.301857 8.003244 9.138883 20 C 3.985957 7.618188 9.510003 4.777721 6.036205 21 C 4.702077 8.696932 10.858525 6.093775 7.020739 22 C 6.074454 9.922223 11.660865 6.979745 7.924385 23 C 6.760552 10.195346 11.253558 6.785584 7.969809 24 C 6.291626 9.296962 9.958371 5.633303 7.115854 25 C 4.977299 7.979793 9.015310 4.498331 6.099957 26 C 5.268113 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032011 4.678482 29 C 7.827867 3.614576 2.348014 4.942614 5.155190 30 C 6.912365 2.344316 3.604249 4.792626 4.721437 31 C 5.598892 1.358205 4.058528 3.679693 3.692294 32 H 8.002591 6.945600 6.871630 4.782272 3.124723 33 H 6.827776 3.467173 4.998604 4.269086 2.134750 34 H 4.145758 4.777143 5.742490 0.975546 3.193686 35 H 2.841847 2.273528 6.216352 3.353538 4.124200 36 H 2.455348 7.231731 10.616987 6.063107 6.863555 37 H 4.426093 8.698956 11.377743 6.591596 7.270146 38 H 6.772662 10.779998 12.705981 7.999380 8.770011 39 H 7.115432 9.742433 9.805957 5.820240 7.443054 40 H 4.917229 7.367431 8.011205 3.651138 5.606890 41 H 6.571764 4.508056 2.586576 2.254012 3.769988 42 H 8.859714 4.504208 2.586969 5.985059 6.122851 43 H 7.344886 2.553704 4.504946 5.759096 5.450235 44 H 4.190037 2.293866 6.125115 3.357583 2.075242 45 H 3.523577 3.817222 6.768096 2.732918 2.039728 46 H 4.200584 4.644566 5.473272 2.609306 5.166145 47 H 3.440310 4.394061 6.573441 3.932697 5.958969 48 H 4.593693 3.479810 4.883599 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414417 6.405318 0.000000 9 N 9.127608 11.195661 7.630029 0.000000 10 C 1.317288 1.358439 5.702895 9.877531 0.000000 11 C 2.201565 1.317425 5.651712 11.291404 2.085883 12 C 2.434165 3.601575 3.366742 10.030090 3.471991 13 C 3.305459 4.411155 2.973658 10.014688 4.294755 14 C 4.606736 5.896920 2.478149 10.049323 5.724892 15 C 5.736714 6.928917 3.180159 10.371386 6.778244 16 C 4.701733 6.426040 1.299698 8.886656 5.971580 17 C 6.024717 8.043399 2.302629 7.750567 7.337488 18 C 5.222958 7.351332 1.381473 6.858664 6.522149 19 C 8.198816 10.327616 6.489940 1.156987 9.035042 20 C 5.596422 7.832371 2.467079 5.385031 6.807950 21 C 6.496055 8.747390 3.729603 4.825977 7.662612 22 C 7.214277 9.458647 4.874463 3.504820 8.268911 23 C 7.142324 9.340808 5.087480 2.591568 8.101146 24 C 6.330179 8.485298 4.253426 3.507516 7.291643 25 C 5.505195 7.692100 2.874891 4.829069 6.604153 26 C 4.049409 4.385669 4.434307 11.357786 4.680799 27 C 4.428631 4.484347 5.199635 11.543094 4.807043 28 C 5.516959 5.070737 6.545649 12.860903 5.664452 29 C 6.207329 5.543465 7.212754 13.939280 6.343553 30 C 5.943770 5.459939 6.686793 13.796031 6.248125 31 C 4.931895 4.901229 5.360136 12.569313 5.465820 32 H 2.097562 2.150169 6.317971 9.564712 1.080791 33 H 3.230396 2.144058 6.154371 12.243335 3.145152 34 H 3.198005 4.967334 1.952881 8.165275 4.324412 35 H 5.089132 6.144594 3.317532 10.940724 6.149937 36 H 6.896269 8.937466 3.344529 7.700268 8.193662 37 H 6.861411 9.070762 4.065382 5.629680 8.054662 38 H 8.040397 10.265444 5.831514 3.484193 9.062612 39 H 6.593107 8.630219 4.893833 3.489312 7.431970 40 H 5.103736 7.182395 2.528721 5.642978 6.180125 41 H 4.215591 4.531984 4.952704 10.747932 4.598498 42 H 7.154851 6.270298 8.285654 14.942878 7.170463 43 H 6.736189 6.136529 7.440090 14.699234 7.017252 44 H 3.260697 3.963288 4.084134 10.962295 4.120352 45 H 2.510909 4.179301 2.755027 9.206308 3.738937 46 H 5.626185 6.940565 3.005892 9.654591 6.647226 47 H 6.630827 7.919945 3.470580 10.541510 7.735752 48 H 6.094849 6.952460 4.187743 11.337942 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481796 17 C 7.231250 4.806202 4.827131 3.916586 4.667185 18 C 6.671945 4.391129 4.280201 3.673765 4.351443 19 C 10.336882 8.958730 8.936015 8.923498 9.275026 20 C 7.371750 5.364802 5.292374 4.938437 5.488198 21 C 8.350938 6.398455 6.529374 6.144777 6.774792 22 C 9.221262 7.474587 7.595034 7.342053 7.890843 23 C 9.219797 7.666257 7.631692 7.541353 7.940116 24 C 8.340921 6.828341 6.606666 6.600965 6.881513 25 C 7.374097 5.634998 5.353989 5.240920 5.571468 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715942 3.580502 2.535355 3.621629 3.665333 28 C 4.381829 4.716009 3.805715 4.764998 4.657181 29 C 4.702325 5.073127 4.347236 5.118541 5.097987 30 C 4.384549 4.384826 3.844026 4.417015 4.640882 31 C 3.694736 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221410 6.626499 7.627087 33 H 1.080455 2.865655 3.583172 4.880841 5.917539 34 H 4.342235 2.648811 1.931196 2.502542 3.100605 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155244 5.767175 5.886478 4.952468 5.664037 37 H 8.594261 6.547956 6.815894 6.306822 7.048569 38 H 10.055298 8.333182 8.554528 8.271954 8.869210 39 H 8.587977 7.285967 6.949548 7.077629 7.224037 40 H 6.829206 5.151139 4.640643 4.617634 4.799044 41 H 3.990293 3.823665 2.730554 3.865592 3.818440 42 H 5.532899 6.119874 5.430001 6.168892 6.061745 43 H 5.036892 5.061327 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732129 4.177779 46 H 6.056031 4.216842 2.778461 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306995 6.776827 27 C 4.879856 7.248542 6.572461 10.556399 7.393287 28 C 6.129544 8.535117 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964284 12.739836 9.098861 31 C 4.528701 6.855400 6.612106 11.493209 7.768669 32 H 6.751821 7.928901 7.026118 8.816058 7.098787 33 H 5.744779 7.656045 7.228764 11.259714 8.076922 34 H 2.467274 4.218274 3.204008 7.109713 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670944 3.401847 39 H 6.182569 5.870456 4.631784 2.672999 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804178 6.939061 42 H 7.639337 10.053451 9.635281 13.952131 10.629982 43 H 6.507180 8.765589 8.657462 13.625004 9.866909 44 H 3.397386 5.168256 5.019741 9.875354 6.133304 45 H 2.561053 3.946405 3.543884 8.121153 4.481842 46 H 2.769888 4.797996 4.201686 8.595270 5.103362 47 H 2.685930 4.466475 4.389510 9.436552 5.581864 48 H 3.436698 5.699855 5.407990 10.257101 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082097 9.041510 7.941079 6.731905 27 C 8.716778 9.626865 9.388700 8.175433 7.089932 28 C 10.096946 11.008851 10.748983 9.515152 8.452063 29 C 10.847954 11.858888 11.725689 10.547459 9.403863 30 C 10.320649 11.430089 11.458563 10.375090 9.144398 31 C 8.965933 10.097695 10.184756 9.151936 7.891084 32 H 7.860093 8.297131 8.025974 7.273371 6.779054 33 H 9.084967 10.039356 10.092990 9.195286 8.148765 34 H 5.125498 6.013243 5.855762 4.742160 3.559099 35 H 6.797686 8.066534 8.396159 7.543700 6.170767 36 H 2.929156 4.245968 5.260101 5.269077 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281450 9.077273 8.707454 7.441530 6.456930 42 H 11.924988 12.925353 12.764089 11.565600 10.443201 43 H 11.041024 12.202603 12.315038 11.278538 10.015384 44 H 7.088288 8.241837 8.554299 7.783708 6.553558 45 H 5.413172 6.510388 6.809715 6.096550 4.911502 46 H 6.457081 7.444782 7.323662 6.168447 4.938068 47 H 6.777602 7.933580 8.086911 7.122867 5.810660 48 H 7.837591 8.941642 8.944133 7.835862 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481409 7.248885 7.254956 33 H 3.143344 3.631249 4.037476 4.053785 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308630 8.323804 9.604950 10.027238 9.208450 37 H 8.336661 9.153046 10.518456 11.155142 10.503817 38 H 10.057355 10.647592 12.031170 12.851055 12.375854 39 H 8.167596 8.218654 9.506713 10.631994 10.600621 40 H 5.917601 6.159572 7.500028 8.501796 8.334684 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708508 6.125769 5.418166 46 H 3.319371 3.650642 4.732861 5.439516 5.223030 47 H 4.010414 4.727005 5.639299 5.963909 5.412874 48 H 2.673588 3.195731 3.931863 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953895 4.925408 0.000000 35 H 2.823179 7.125534 4.807307 3.501508 0.000000 36 H 7.853491 8.734447 8.586602 5.257772 5.208231 37 H 9.127842 8.318726 9.264394 5.652908 6.806464 38 H 11.028356 9.047158 10.877888 7.035116 8.933797 39 H 9.452461 7.325376 9.465584 5.024984 8.083102 40 H 7.139353 6.424837 7.563109 2.775613 5.630857 41 H 3.363095 5.297704 4.176863 3.177368 4.518860 42 H 3.383894 8.033414 4.818165 6.932243 6.048319 43 H 2.131928 8.044220 4.130806 6.555810 4.557424 44 H 2.788375 5.156168 2.700325 3.637924 2.575059 45 H 4.093894 4.587229 3.794583 2.552578 3.023262 46 H 4.244818 7.389570 6.232600 2.674063 3.059627 47 H 4.434443 8.579523 6.846440 3.908776 2.518377 48 H 3.076381 7.890699 5.746278 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829097 10.120233 7.382057 5.480870 42 H 11.088652 12.237524 13.922617 11.609467 9.521023 43 H 9.711311 11.140008 13.116328 11.557254 9.248392 44 H 6.064017 7.097104 9.046808 8.298538 6.114143 45 H 4.854893 5.511917 7.326695 6.668261 4.602329 46 H 5.806265 6.889206 8.469998 6.394382 4.056873 47 H 5.354074 6.961455 8.863541 7.541200 5.151349 48 H 6.693220 8.111949 9.929911 8.103397 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491633 6.394376 6.056849 4.763876 4.403373 47 H 4.895419 6.878314 5.991852 4.922465 4.823800 48 H 3.557340 5.139904 4.555420 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938701071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000017 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000000435 -0.000000454 2 9 0.000000095 0.000000105 -0.000000040 3 9 0.000000636 0.000000834 0.000000331 4 8 0.000000229 0.000000169 0.000000070 5 7 -0.000000382 0.000000358 0.000000457 6 7 -0.000000107 -0.000000048 0.000000482 7 7 -0.000000335 0.000000333 0.000000845 8 7 -0.000000086 -0.000000176 -0.000000361 9 7 -0.000000437 -0.000000454 -0.000000106 10 6 -0.000000299 0.000000324 0.000000752 11 6 -0.000000175 0.000000073 0.000000440 12 6 -0.000000126 -0.000000016 0.000000127 13 6 -0.000000028 0.000000121 0.000000092 14 6 0.000000188 0.000000056 -0.000000222 15 6 0.000000305 0.000000068 -0.000000369 16 6 0.000000098 -0.000000278 -0.000000287 17 6 -0.000000224 -0.000000515 -0.000000484 18 6 -0.000000141 -0.000000414 -0.000000248 19 6 -0.000000319 -0.000000451 -0.000000087 20 6 -0.000000222 -0.000000380 -0.000000325 21 6 -0.000000387 -0.000000614 -0.000000247 22 6 -0.000000492 -0.000000571 -0.000000263 23 6 -0.000000272 -0.000000463 -0.000000152 24 6 -0.000000163 -0.000000239 -0.000000167 25 6 -0.000000030 -0.000000222 -0.000000223 26 6 0.000000268 0.000000278 0.000000111 27 6 0.000000394 0.000000468 0.000000204 28 6 0.000000414 0.000000698 0.000000293 29 6 0.000000500 0.000000625 0.000000204 30 6 0.000000364 0.000000438 0.000000153 31 6 0.000000226 0.000000321 0.000000035 32 1 -0.000000389 0.000000259 0.000000855 33 1 -0.000000112 0.000000307 0.000000585 34 1 0.000000084 0.000000083 -0.000000011 35 1 0.000000116 -0.000000081 -0.000000241 36 1 -0.000000293 -0.000000678 -0.000000572 37 1 -0.000000448 -0.000000749 -0.000000360 38 1 -0.000000571 -0.000000759 -0.000000276 39 1 -0.000000028 -0.000000101 -0.000000081 40 1 0.000000056 -0.000000077 -0.000000142 41 1 0.000000371 0.000000520 0.000000237 42 1 0.000000575 0.000000768 0.000000304 43 1 0.000000339 0.000000417 0.000000122 44 1 -0.000000162 -0.000000053 0.000000159 45 1 -0.000000253 -0.000000153 0.000000120 46 1 0.000000446 0.000000142 -0.000000332 47 1 0.000000442 -0.000000021 -0.000000567 48 1 0.000000487 0.000000184 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 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 0.000000166 RMS 0.000000031 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= -2.14D-11 DEPred=-1.93D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.77652411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68358 0.31642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 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=-3.545876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973904 7.928238 6.666789 2 9 0 -2.010742 10.807683 2.820761 3 9 0 2.349015 9.406360 -0.071950 4 8 0 1.087311 8.425771 4.448297 5 7 0 1.127532 11.186772 5.096725 6 7 0 2.119160 10.907672 5.972510 7 7 0 2.735341 12.581989 4.589415 8 7 0 -0.487348 7.382553 6.488939 9 7 0 3.761472 4.252739 11.999760 10 6 0 3.055881 11.767498 5.628267 11 6 0 1.517484 12.184087 4.282646 12 6 0 -0.104805 10.428549 5.106726 13 6 0 -0.056366 9.192570 4.169299 14 6 0 -1.346835 8.332254 4.367483 15 6 0 -1.354425 7.107843 3.441623 16 6 0 -1.471173 7.876920 5.798358 17 6 0 -2.190567 7.235624 8.031520 18 6 0 -0.870981 7.018642 7.765208 19 6 0 2.981975 4.723810 11.286251 20 6 0 0.123613 6.437372 8.684353 21 6 0 -0.112474 6.380349 10.061753 22 6 0 0.818389 5.817828 10.916927 23 6 0 2.013416 5.306422 10.402802 24 6 0 2.264313 5.366687 9.029860 25 6 0 1.324676 5.928386 8.182150 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168858 9.310349 1.952775 28 6 0 1.266858 9.753458 0.645388 29 6 0 0.295526 10.538319 0.050611 30 6 0 -0.817125 10.888810 0.804697 31 6 0 -0.912046 10.444212 2.109791 32 1 0 4.002400 11.814545 6.147881 33 1 0 0.888642 12.583470 3.500065 34 1 0 0.945320 8.005932 5.317356 35 1 0 -2.208103 8.961264 4.132524 36 1 0 -2.740511 7.011519 8.932597 37 1 0 -1.024847 6.794612 10.475512 38 1 0 0.629625 5.779456 11.983393 39 1 0 3.192171 4.971436 8.633060 40 1 0 1.514420 5.970819 7.116917 41 1 0 1.950852 8.701014 2.384538 42 1 0 0.412444 10.864235 -0.975666 43 1 0 -1.611961 11.500808 0.395487 44 1 0 -0.927137 11.085601 4.823354 45 1 0 -0.254341 10.104956 6.136241 46 1 0 -0.464713 6.500675 3.615408 47 1 0 -2.238550 6.494281 3.627261 48 1 0 -1.365820 7.414831 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794380 0.000000 5 N 5.468539 3.895187 5.601526 2.836406 0.000000 6 N 5.941242 5.196115 6.232356 3.089946 1.352118 7 N 7.652997 5.366713 5.653512 4.473261 2.188389 8 N 2.551933 5.244785 7.428729 2.780661 4.360984 9 N 9.344258 12.670429 13.201554 9.032714 10.132638 10 C 7.223348 5.871457 6.210242 4.053977 2.082861 11 C 6.630910 4.059554 5.231608 3.786480 1.345149 12 C 4.113038 3.000329 5.821064 2.421939 1.446947 13 C 4.043269 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701007 3.808547 5.598557 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320122 9.538664 5.000042 5.935855 18 C 2.540900 6.332728 8.802875 4.100831 5.337430 19 C 8.190255 11.558774 12.301855 8.003242 9.138877 20 C 3.985957 7.618188 9.510002 4.777721 6.036201 21 C 4.702077 8.696935 10.858527 6.093778 7.020742 22 C 6.074454 9.922224 11.660866 6.979747 7.924385 23 C 6.760552 10.195345 11.253557 6.785583 7.969803 24 C 6.291626 9.296959 9.958367 5.633298 7.115842 25 C 4.977300 7.979790 9.015306 4.498326 6.099946 26 C 5.268114 2.371569 3.619470 2.356631 3.023598 27 C 6.426091 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827868 3.614576 2.348014 4.942613 5.155191 30 C 6.912367 2.344316 3.604249 4.792626 4.721438 31 C 5.598894 1.358205 4.058528 3.679693 3.692296 32 H 8.002592 6.945602 6.871633 4.782271 3.124724 33 H 6.827781 3.467175 4.998601 4.269083 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193685 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231733 10.616986 6.063108 6.863556 37 H 4.426093 8.698962 11.377747 6.591601 7.270155 38 H 6.772662 10.780001 12.705984 7.999383 8.770015 39 H 7.115432 9.742428 9.805950 5.820233 7.443037 40 H 4.917230 7.367426 8.011198 3.651129 5.606872 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859715 4.504208 2.586969 5.985059 6.122852 43 H 7.344888 2.553704 4.504946 5.759096 5.450237 44 H 4.190042 2.293865 6.125115 3.357583 2.075242 45 H 3.523579 3.817221 6.768097 2.732919 2.039728 46 H 4.200583 4.644565 5.473269 2.609306 5.166144 47 H 3.440306 4.394061 6.573440 3.932697 5.958968 48 H 4.593691 3.479809 4.883599 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405314 0.000000 9 N 9.127599 11.195649 7.630030 0.000000 10 C 1.317288 1.358439 5.702891 9.877519 0.000000 11 C 2.201565 1.317425 5.651709 11.291396 2.085883 12 C 2.434165 3.601575 3.366741 10.030087 3.471991 13 C 3.305459 4.411155 2.973657 10.014686 4.294755 14 C 4.606735 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928917 3.180161 10.371390 6.778244 16 C 4.701732 6.426040 1.299698 8.886656 5.971578 17 C 6.024716 8.043400 2.302629 7.750568 7.337487 18 C 5.222956 7.351330 1.381473 6.858664 6.522146 19 C 8.198807 10.327605 6.489940 1.156987 9.035030 20 C 5.596417 7.832366 2.467079 5.385032 6.807944 21 C 6.496057 8.747392 3.729604 4.825977 7.662613 22 C 7.214276 9.458646 4.874463 3.504821 8.268909 23 C 7.142315 9.340799 5.087481 2.591568 8.101136 24 C 6.330164 8.485282 4.253426 3.507516 7.291625 25 C 5.505180 7.692084 2.874890 4.829069 6.604136 26 C 4.049410 4.385669 4.434307 11.357785 4.680800 27 C 4.428632 4.484347 5.199635 11.543092 4.807045 28 C 5.516961 5.070738 6.545649 12.860901 5.664455 29 C 6.207331 5.543467 7.212754 13.939278 6.343555 30 C 5.943772 5.459942 6.686793 13.796030 6.248128 31 C 4.931896 4.901230 5.360136 12.569311 5.465822 32 H 2.097562 2.150169 6.317968 9.564698 1.080791 33 H 3.230396 2.144058 6.154369 12.243327 3.145152 34 H 3.198003 4.967330 1.952881 8.165273 4.324409 35 H 5.089131 6.144594 3.317532 10.940724 6.149937 36 H 6.896269 8.937467 3.344529 7.700269 8.193661 37 H 6.861419 9.070771 4.065383 5.629680 8.054670 38 H 8.040400 10.265447 5.831515 3.484193 9.062615 39 H 6.593085 8.630195 4.893832 3.489312 7.431945 40 H 5.103713 7.182373 2.528719 5.642978 6.180102 41 H 4.215592 4.531984 4.952703 10.747930 4.598499 42 H 7.154853 6.270300 8.285654 14.942876 7.170466 43 H 6.736190 6.136531 7.440090 14.699232 7.017255 44 H 3.260697 3.963288 4.084134 10.962292 4.120352 45 H 2.510910 4.179301 2.755026 9.206305 3.738937 46 H 5.626185 6.940563 3.005894 9.654595 6.647225 47 H 6.630826 7.919945 3.470581 10.541513 7.735751 48 H 6.094850 6.952460 4.187745 11.337946 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975925 2.527142 1.506716 2.481795 17 C 7.231251 4.806204 4.827132 3.916586 4.667184 18 C 6.671943 4.391129 4.280201 3.673765 4.351443 19 C 10.336873 8.958727 8.936014 8.923498 9.275029 20 C 7.371746 5.364800 5.292374 4.938437 5.488200 21 C 8.350941 6.398459 6.529376 6.144778 6.774792 22 C 9.221262 7.474589 7.595036 7.342054 7.890845 23 C 9.219790 7.666255 7.631691 7.541354 7.940118 24 C 8.340908 6.828334 6.606662 6.600965 6.881517 25 C 7.374084 5.634991 5.353985 5.240920 5.571472 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764998 4.657181 29 C 4.702325 5.073127 4.347236 5.118541 5.097987 30 C 4.384550 4.384826 3.844026 4.417015 4.640882 31 C 3.694737 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221410 6.626499 7.627087 33 H 1.080455 2.865655 3.583171 4.880841 5.917538 34 H 4.342232 2.648811 1.931196 2.502542 3.100607 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155245 5.767177 5.886478 4.952468 5.664036 37 H 8.594270 6.547964 6.815899 6.306824 7.048569 38 H 10.055302 8.333187 8.554530 8.271956 8.869210 39 H 8.587957 7.285956 6.949541 7.077628 7.224042 40 H 6.829187 5.151127 4.640635 4.617633 4.799049 41 H 3.990291 3.823665 2.730554 3.865591 3.818440 42 H 5.532899 6.119874 5.430001 6.168892 6.061745 43 H 5.036894 5.061327 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822213 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056029 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306993 6.776827 27 C 4.879856 7.248542 6.572461 10.556397 7.393286 28 C 6.129544 8.535117 7.920947 11.893988 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868212 8.213348 7.964284 12.739834 9.098861 31 C 4.528701 6.855401 6.612106 11.493207 7.768669 32 H 6.751820 7.928900 7.026114 8.816044 7.098780 33 H 5.744780 7.656048 7.228764 11.259707 8.076920 34 H 2.467275 4.218275 3.204008 7.109711 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821448 2.743445 2.723896 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804176 6.939060 42 H 7.639337 10.053451 9.635281 13.952130 10.629981 43 H 6.507181 8.765590 8.657462 13.625003 9.866909 44 H 3.397388 5.168259 5.019742 9.875352 6.133304 45 H 2.561053 3.946406 3.543884 8.121150 4.481841 46 H 2.769888 4.797995 4.201688 8.595275 5.103365 47 H 2.685930 4.466473 4.389510 9.436555 5.581866 48 H 3.436698 5.699855 5.407991 10.257105 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082098 9.041508 7.941075 6.731901 27 C 8.716779 9.626867 9.388699 8.175428 7.089928 28 C 10.096948 11.008852 10.748981 9.515148 8.452059 29 C 10.847956 11.858889 11.725688 10.547455 9.403859 30 C 10.320652 11.430091 11.458562 10.375086 9.144394 31 C 8.965935 10.097696 10.184755 9.151932 7.891081 32 H 7.860093 8.297129 8.025962 7.273350 6.779036 33 H 9.084971 10.039357 10.092984 9.195274 8.148754 34 H 5.125500 6.013244 5.855761 4.742156 3.559095 35 H 6.797687 8.066534 8.396158 7.543699 6.170766 36 H 2.929155 4.245967 5.260103 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077274 8.707453 7.441526 6.456925 42 H 11.924990 12.925354 12.764087 11.565596 10.443198 43 H 11.041026 12.202605 12.315037 11.278534 10.015381 44 H 7.088293 8.241840 8.554297 7.783702 6.553552 45 H 5.413176 6.510390 6.809713 6.096544 4.911495 46 H 6.457083 7.444784 7.323666 6.168452 4.938073 47 H 6.777600 7.933580 8.086914 7.122873 5.810665 48 H 7.837592 8.941644 8.944136 7.835866 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481412 7.248888 7.254959 33 H 3.143343 3.631246 4.037474 4.053784 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308630 8.323804 9.604950 10.027239 9.208451 37 H 8.336666 9.153050 10.518460 11.155146 10.503822 38 H 10.057358 10.647595 12.031172 12.851058 12.375857 39 H 8.167590 8.218648 9.506706 10.631988 10.600615 40 H 5.917594 6.159564 7.500021 8.501790 8.334678 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418166 46 H 3.319370 3.650640 4.732859 5.439514 5.223028 47 H 4.010414 4.727005 5.639299 5.963909 5.412874 48 H 2.673588 3.195731 3.931863 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953892 4.925405 0.000000 35 H 2.823180 7.125533 4.807308 3.501509 0.000000 36 H 7.853492 8.734446 8.586605 5.257772 5.208230 37 H 9.127846 8.318734 9.264404 5.652912 6.806465 38 H 11.028359 9.047161 10.877893 7.035119 8.933797 39 H 9.452455 7.325348 9.465566 5.024977 8.083100 40 H 7.139347 6.424812 7.563092 2.775604 5.630856 41 H 3.363095 5.297705 4.176860 3.177367 4.518860 42 H 3.383894 8.033418 4.818164 6.932242 6.048320 43 H 2.131928 8.044223 4.130808 6.555810 4.557424 44 H 2.788375 5.156168 2.700326 3.637924 2.575059 45 H 4.093894 4.587229 3.794584 2.552579 3.023260 46 H 4.244817 7.389569 6.232597 2.674064 3.059627 47 H 4.434443 8.579522 6.846440 3.908777 2.518378 48 H 3.076380 7.890701 5.746278 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949957 2.472308 0.000000 41 H 8.230453 8.829101 10.120235 7.382049 5.480862 42 H 11.088653 12.237529 13.922620 11.609460 9.521017 43 H 9.711312 11.140013 13.116331 11.557248 9.248386 44 H 6.064020 7.097113 9.046813 8.298528 6.114133 45 H 4.854895 5.511926 7.326700 6.668251 4.602317 46 H 5.806265 6.889207 8.470000 6.394388 4.056880 47 H 5.354072 6.961452 8.863539 7.541207 5.151358 48 H 6.693219 8.111950 9.929912 8.103402 5.716834 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491632 6.394374 6.056847 4.763876 4.403373 47 H 4.895419 6.878314 5.991852 4.922465 4.823800 48 H 3.557341 5.139904 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939775105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 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 -0.000000063 -0.000000435 -0.000000451 2 9 0.000000086 0.000000097 -0.000000027 3 9 0.000000617 0.000000847 0.000000354 4 8 0.000000173 0.000000199 0.000000070 5 7 -0.000000281 0.000000101 0.000000272 6 7 -0.000000225 0.000000055 0.000000682 7 7 -0.000000309 0.000000215 0.000000802 8 7 -0.000000020 -0.000000190 -0.000000366 9 7 -0.000000465 -0.000000440 -0.000000130 10 6 -0.000000304 0.000000367 0.000000580 11 6 -0.000000114 0.000000390 0.000000660 12 6 -0.000000156 -0.000000067 0.000000135 13 6 0.000000056 0.000000089 0.000000067 14 6 0.000000145 -0.000000046 -0.000000209 15 6 0.000000354 0.000000086 -0.000000380 16 6 0.000000022 -0.000000195 -0.000000290 17 6 -0.000000269 -0.000000494 -0.000000474 18 6 -0.000000191 -0.000000391 -0.000000290 19 6 -0.000000273 -0.000000493 -0.000000042 20 6 -0.000000197 -0.000000396 -0.000000248 21 6 -0.000000361 -0.000000575 -0.000000236 22 6 -0.000000454 -0.000000560 -0.000000262 23 6 -0.000000345 -0.000000420 -0.000000181 24 6 -0.000000144 -0.000000278 -0.000000162 25 6 -0.000000035 -0.000000267 -0.000000226 26 6 0.000000235 0.000000303 0.000000119 27 6 0.000000404 0.000000494 0.000000172 28 6 0.000000438 0.000000694 0.000000260 29 6 0.000000483 0.000000625 0.000000245 30 6 0.000000372 0.000000431 0.000000134 31 6 0.000000242 0.000000307 0.000000015 32 1 -0.000000422 0.000000245 0.000000841 33 1 -0.000000141 0.000000282 0.000000575 34 1 0.000000061 0.000000071 0.000000015 35 1 0.000000127 -0.000000094 -0.000000249 36 1 -0.000000284 -0.000000695 -0.000000564 37 1 -0.000000442 -0.000000699 -0.000000368 38 1 -0.000000541 -0.000000723 -0.000000282 39 1 -0.000000061 -0.000000149 -0.000000081 40 1 0.000000028 -0.000000114 -0.000000175 41 1 0.000000373 0.000000520 0.000000234 42 1 0.000000575 0.000000767 0.000000301 43 1 0.000000345 0.000000410 0.000000116 44 1 -0.000000157 -0.000000046 0.000000163 45 1 -0.000000230 -0.000000133 0.000000138 46 1 0.000000431 0.000000137 -0.000000337 47 1 0.000000430 -0.000000021 -0.000000566 48 1 0.000000486 0.000000190 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 RMS 0.000000357 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 0.000000055 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= 5.91D-12 DEPred=-3.55D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.80022704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40199 0.59801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 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-3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000012 0.000004 NO Predicted change in Energy=-9.983370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928254 6.666795 2 9 0 -2.010743 10.807676 2.820758 3 9 0 2.349021 9.406363 -0.071947 4 8 0 1.087315 8.425776 4.448300 5 7 0 1.127527 11.186781 5.096720 6 7 0 2.119160 10.907685 5.972501 7 7 0 2.735326 12.582008 4.589407 8 7 0 -0.487346 7.382551 6.488940 9 7 0 3.761462 4.252712 11.999756 10 6 0 3.055875 11.767516 5.628256 11 6 0 1.517470 12.184101 4.282643 12 6 0 -0.104806 10.428551 5.106725 13 6 0 -0.056363 9.192571 4.169300 14 6 0 -1.346831 8.332253 4.367484 15 6 0 -1.354416 7.107839 3.441628 16 6 0 -1.471170 7.876923 5.798361 17 6 0 -2.190562 7.235638 8.031526 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981967 4.723789 11.286249 20 6 0 0.123613 6.437370 8.684355 21 6 0 -0.112470 6.380354 10.061756 22 6 0 0.818391 5.817826 10.916929 23 6 0 2.013411 5.306408 10.402801 24 6 0 2.264305 5.366667 9.029858 25 6 0 1.324670 5.928373 8.182150 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168863 9.310351 1.952777 28 6 0 1.266862 9.753458 0.645390 29 6 0 0.295528 10.538315 0.050610 30 6 0 -0.817125 10.888804 0.804694 31 6 0 -0.912046 10.444207 2.109790 32 1 0 4.002396 11.814568 6.147866 33 1 0 0.888621 12.583482 3.500065 34 1 0 0.945323 8.005935 5.317359 35 1 0 -2.208100 8.961260 4.132522 36 1 0 -2.740505 7.011540 8.932605 37 1 0 -1.024838 6.794625 10.475516 38 1 0 0.629629 5.779457 11.983395 39 1 0 3.192158 4.971407 8.633056 40 1 0 1.514411 5.970802 7.116916 41 1 0 1.950858 8.701020 2.384541 42 1 0 0.412446 10.864229 -0.975667 43 1 0 -1.611962 11.500798 0.395483 44 1 0 -0.927142 11.085599 4.823355 45 1 0 -0.254338 10.104959 6.136241 46 1 0 -0.464704 6.500673 3.615417 47 1 0 -2.238540 6.494276 3.627266 48 1 0 -1.365809 7.414824 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468529 3.895185 5.601523 2.836409 0.000000 6 N 5.941237 5.196113 6.232347 3.089946 1.352118 7 N 7.652987 5.366707 5.653510 4.473268 2.188389 8 N 2.551933 5.244786 7.428730 2.780663 4.360992 9 N 9.344258 12.670435 13.201557 9.032719 10.132662 10 C 7.223341 5.871453 6.210233 4.053980 2.082861 11 C 6.630897 4.059549 5.231611 3.786487 1.345149 12 C 4.113027 3.000330 5.821064 2.421938 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701014 3.808548 5.598559 2.951676 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266226 17 C 1.719250 6.320118 9.538665 5.000041 5.935850 18 C 2.540900 6.332727 8.802876 4.100832 5.337434 19 C 8.190255 11.558780 12.301859 8.003247 9.138899 20 C 3.985957 7.618190 9.510004 4.777723 6.036212 21 C 4.702077 8.696935 10.858527 6.093777 7.020749 22 C 6.074454 9.922227 11.660867 6.979748 7.924397 23 C 6.760552 10.195350 11.253560 6.785587 7.969822 24 C 6.291626 9.296964 9.958372 5.633305 7.115867 25 C 4.977299 7.979794 9.015311 4.498332 6.099967 26 C 5.268111 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648917 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827865 3.614576 2.348014 4.942614 5.155188 30 C 6.912362 2.344316 3.604249 4.792626 4.721435 31 C 5.598889 1.358205 4.058528 3.679693 3.692293 32 H 8.002587 6.945597 6.871620 4.782273 3.124723 33 H 6.827765 3.467169 4.998612 4.269092 2.134750 34 H 4.145757 4.777143 5.742489 0.975546 3.193691 35 H 2.841846 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231727 10.616987 6.063106 6.863550 37 H 4.426093 8.698961 11.377745 6.591599 7.270155 38 H 6.772662 10.780003 12.705983 7.999383 8.770025 39 H 7.115432 9.742435 9.805957 5.820242 7.443067 40 H 4.917229 7.367431 8.011204 3.651139 5.606897 41 H 6.571764 4.508056 2.586576 2.254011 3.769986 42 H 8.859713 4.504208 2.586969 5.985059 6.122849 43 H 7.344883 2.553704 4.504946 5.759096 5.450233 44 H 4.190025 2.293868 6.125117 3.357583 2.075242 45 H 3.523569 3.817224 6.768095 2.732917 2.039728 46 H 4.200589 4.644566 5.473274 2.609306 5.166146 47 H 3.440317 4.394061 6.573443 3.932697 5.958969 48 H 4.593697 3.479810 4.883601 3.355283 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405326 0.000000 9 N 9.127630 11.195688 7.630030 0.000000 10 C 1.317289 1.358439 5.702904 9.877558 0.000000 11 C 2.201565 1.317425 5.651718 11.291425 2.085883 12 C 2.434166 3.601575 3.366745 10.030100 3.471991 13 C 3.305458 4.411157 2.973659 10.014692 4.294755 14 C 4.606737 5.896921 2.478149 10.049323 5.724893 15 C 5.736713 6.928919 3.180156 10.371380 6.778245 16 C 4.701735 6.426041 1.299698 8.886656 5.971582 17 C 6.024717 8.043396 2.302629 7.750567 7.337488 18 C 5.222965 7.351337 1.381473 6.858664 6.522156 19 C 8.198837 10.327640 6.489940 1.156987 9.035068 20 C 5.596434 7.832383 2.467080 5.385032 6.807963 21 C 6.496069 8.747404 3.729604 4.825977 7.662627 22 C 7.214294 9.458665 4.874463 3.504821 8.268931 23 C 7.142342 9.340829 5.087481 2.591568 8.101169 24 C 6.330196 8.485318 4.253426 3.507516 7.291663 25 C 5.505208 7.692114 2.874891 4.829069 6.604169 26 C 4.049406 4.385668 4.434308 11.357790 4.680796 27 C 4.428625 4.484346 5.199636 11.543097 4.807039 28 C 5.516953 5.070735 6.545650 12.860905 5.664446 29 C 6.207323 5.543462 7.212755 13.939283 6.343547 30 C 5.943766 5.459936 6.686794 13.796035 6.248121 31 C 4.931892 4.901226 5.360137 12.569317 5.465816 32 H 2.097562 2.150169 6.317981 9.564745 1.080791 33 H 3.230396 2.144058 6.154376 12.243353 3.145152 34 H 3.198009 4.967341 1.952882 8.165278 4.324417 35 H 5.089133 6.144593 3.317533 10.940725 6.149937 36 H 6.896268 8.937462 3.344529 7.700268 8.193660 37 H 6.861423 9.070773 4.065383 5.629680 8.054676 38 H 8.040415 10.265463 5.831515 3.484193 9.062633 39 H 6.593123 8.630241 4.893833 3.489312 7.431992 40 H 5.103746 7.182408 2.528719 5.642978 6.180139 41 H 4.215584 4.531986 4.952705 10.747934 4.598494 42 H 7.154845 6.270294 8.285655 14.942881 7.170457 43 H 6.736185 6.136524 7.440091 14.699239 7.017247 44 H 3.260698 3.963287 4.084135 10.962304 4.120352 45 H 2.510911 4.179301 2.755031 9.206316 3.738938 46 H 5.626185 6.940568 3.005887 9.654582 6.647228 47 H 6.630827 7.919946 3.470576 10.541501 7.735752 48 H 6.094848 6.952460 4.187740 11.337935 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975923 2.527142 1.506716 2.481796 17 C 7.231245 4.806197 4.827129 3.916586 4.667187 18 C 6.671948 4.391130 4.280201 3.673764 4.351441 19 C 10.336901 8.958739 8.936019 8.923498 9.275020 20 C 7.371758 5.364805 5.292376 4.938436 5.488195 21 C 8.350948 6.398460 6.529376 6.144777 6.774789 22 C 9.221276 7.474593 7.595038 7.342053 7.890839 23 C 9.219813 7.666265 7.631695 7.541353 7.940110 24 C 8.340937 6.828348 6.606669 6.600964 6.881507 25 C 7.374108 5.635002 5.353990 5.240919 5.571463 26 C 3.312534 2.514833 1.525451 2.537102 2.999975 27 C 3.715944 3.580502 2.535355 3.621630 3.665334 28 C 4.381830 4.716009 3.805715 4.764998 4.657183 29 C 4.702324 5.073127 4.347236 5.118541 5.097988 30 C 4.384547 4.384826 3.844026 4.417014 4.640883 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583175 4.880841 5.917541 34 H 4.342242 2.648812 1.931196 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155237 5.767169 5.886475 4.952468 5.664040 37 H 8.594269 6.547961 6.815897 6.306824 7.048568 38 H 10.055312 8.333190 8.554531 8.271955 8.869206 39 H 8.587994 7.285973 6.949550 7.077627 7.224030 40 H 6.829216 5.151141 4.640643 4.617632 4.799038 41 H 3.990297 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119875 5.430001 6.168892 6.061746 43 H 5.036890 5.061328 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089484 2.177270 2.732129 4.177779 46 H 6.056034 4.216842 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306998 6.776829 27 C 4.879857 7.248542 6.572462 10.556401 7.393288 28 C 6.129544 8.535116 7.920948 11.893992 8.770885 29 C 6.575779 8.987955 8.559432 12.933107 9.559752 30 C 5.868211 8.213345 7.964284 12.739839 9.098862 31 C 4.528700 6.855398 6.612106 11.493213 7.768670 32 H 6.751824 7.928903 7.026126 8.816088 7.098802 33 H 5.744778 7.656039 7.228766 11.259731 8.076929 34 H 2.467274 4.218274 3.204008 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821449 2.743446 2.723896 4.582591 2.157505 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804180 6.939062 42 H 7.639337 10.053450 9.635281 13.952134 10.629983 43 H 6.507179 8.765587 8.657462 13.625008 9.866911 44 H 3.397382 5.168248 5.019739 9.875362 6.133306 45 H 2.561052 3.946400 3.543884 8.121161 4.481845 46 H 2.769888 4.797998 4.201684 8.595262 5.103357 47 H 2.685931 4.466478 4.389508 9.436544 5.581860 48 H 3.436698 5.699857 5.407988 10.257095 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040456 9.082100 9.041513 7.941081 6.731906 27 C 8.716780 9.626868 9.388703 8.175434 7.089933 28 C 10.096948 11.008853 10.748985 9.515153 8.452064 29 C 10.847956 11.858891 11.725691 10.547461 9.403863 30 C 10.320652 11.430093 11.458566 10.375092 9.144398 31 C 8.965936 10.097699 10.184759 9.151938 7.891085 32 H 7.860111 8.297154 8.026001 7.273395 6.779073 33 H 9.084975 10.039367 10.093004 9.195299 8.148775 34 H 5.125500 6.013245 5.855765 4.742162 3.559101 35 H 6.797688 8.066535 8.396160 7.543700 6.170766 36 H 2.929155 4.245967 5.260102 5.269079 4.273416 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281452 9.077275 8.707456 7.441532 6.456930 42 H 11.924991 12.925356 12.764091 11.565601 10.443201 43 H 11.041027 12.202607 12.315041 11.278539 10.015385 44 H 7.088291 8.241842 8.554305 7.783713 6.553560 45 H 5.413177 6.510394 6.809722 6.096556 4.911506 46 H 6.457077 7.444776 7.323654 6.168439 4.938060 47 H 6.777597 7.933574 8.086903 7.122859 5.810653 48 H 7.837588 8.941638 8.944127 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481401 7.248877 7.254950 33 H 3.143348 3.631256 4.037483 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308628 8.323803 9.604950 10.027237 9.208447 37 H 8.336664 9.153048 10.518459 11.155145 10.503820 38 H 10.057359 10.647595 12.031172 12.851058 12.375858 39 H 8.167598 8.218655 9.506713 10.631995 10.600622 40 H 5.917601 6.159572 7.500028 8.501796 8.334683 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650644 4.732863 5.439518 5.223031 47 H 4.010415 4.727007 5.639300 5.963910 5.412874 48 H 2.673589 3.195732 3.931865 4.243826 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953900 4.925414 0.000000 35 H 2.823179 7.125534 4.807304 3.501508 0.000000 36 H 7.853489 8.734447 8.586593 5.257771 5.208230 37 H 9.127845 8.318742 9.264400 5.652910 6.806467 38 H 11.028360 9.047183 10.877900 7.035119 8.933799 39 H 9.452462 7.325402 9.465599 5.024986 8.083101 40 H 7.139353 6.424852 7.563118 2.775614 5.630855 41 H 3.363095 5.297698 4.176871 3.177367 4.518860 42 H 3.383894 8.033406 4.818169 6.932242 6.048319 43 H 2.131928 8.044214 4.130805 6.555810 4.557423 44 H 2.788377 5.156168 2.700323 3.637925 2.575057 45 H 4.093895 4.587230 3.794582 2.552579 3.023264 46 H 4.244819 7.389571 6.232604 2.674059 3.059627 47 H 4.434443 8.579524 6.846441 3.908774 2.518377 48 H 3.076382 7.890698 5.746281 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829099 10.120235 7.382058 5.480870 42 H 11.088651 12.237527 13.922621 11.609467 9.521022 43 H 9.711308 11.140012 13.116332 11.557255 9.248391 44 H 6.064007 7.097107 9.046814 8.298542 6.114144 45 H 4.854887 5.511923 7.326703 6.668267 4.602331 46 H 5.806268 6.889203 8.469992 6.394373 4.056865 47 H 5.354079 6.961452 8.863535 7.541191 5.151342 48 H 6.693223 8.111948 9.929908 8.103389 5.716823 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572656 7.183337 6.061998 1.771437 0.000000 46 H 3.491636 6.394378 6.056850 4.763875 4.403372 47 H 4.895421 6.878315 5.991852 4.922463 4.823801 48 H 3.557341 5.139905 4.555420 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936401554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1221 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000189 -0.000000474 -0.000000492 2 9 0.000000121 0.000000112 -0.000000033 3 9 0.000000630 0.000000821 0.000000325 4 8 0.000000198 0.000000161 0.000000078 5 7 -0.000000302 0.000000323 0.000000555 6 7 -0.000000216 0.000000044 0.000000407 7 7 -0.000000215 0.000000394 0.000000787 8 7 -0.000000073 -0.000000116 -0.000000219 9 7 -0.000000360 -0.000000457 -0.000000035 10 6 -0.000000342 0.000000230 0.000000809 11 6 -0.000000259 -0.000000024 0.000000459 12 6 -0.000000101 0.000000030 0.000000163 13 6 -0.000000005 0.000000148 0.000000054 14 6 0.000000201 0.000000069 -0.000000237 15 6 0.000000323 0.000000061 -0.000000374 16 6 0.000000101 -0.000000285 -0.000000269 17 6 -0.000000144 -0.000000592 -0.000000527 18 6 -0.000000131 -0.000000405 -0.000000271 19 6 -0.000000509 -0.000000362 -0.000000266 20 6 -0.000000220 -0.000000397 -0.000000329 21 6 -0.000000370 -0.000000661 -0.000000295 22 6 -0.000000396 -0.000000635 -0.000000293 23 6 -0.000000249 -0.000000458 -0.000000142 24 6 -0.000000172 -0.000000204 -0.000000077 25 6 -0.000000048 -0.000000209 -0.000000161 26 6 0.000000277 0.000000274 0.000000096 27 6 0.000000355 0.000000459 0.000000223 28 6 0.000000433 0.000000676 0.000000302 29 6 0.000000509 0.000000636 0.000000198 30 6 0.000000352 0.000000462 0.000000167 31 6 0.000000224 0.000000298 0.000000071 32 1 -0.000000375 0.000000271 0.000000856 33 1 -0.000000118 0.000000313 0.000000544 34 1 0.000000079 0.000000084 -0.000000008 35 1 0.000000114 -0.000000075 -0.000000248 36 1 -0.000000299 -0.000000699 -0.000000571 37 1 -0.000000468 -0.000000752 -0.000000360 38 1 -0.000000570 -0.000000754 -0.000000299 39 1 -0.000000055 -0.000000070 -0.000000071 40 1 0.000000052 -0.000000077 -0.000000134 41 1 0.000000353 0.000000511 0.000000218 42 1 0.000000577 0.000000776 0.000000291 43 1 0.000000346 0.000000434 0.000000121 44 1 -0.000000163 -0.000000054 0.000000154 45 1 -0.000000246 -0.000000146 0.000000087 46 1 0.000000433 0.000000147 -0.000000335 47 1 0.000000430 -0.000000024 -0.000000563 48 1 0.000000484 0.000000193 -0.000000353 ------------------------------------------------------------------- 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 0.000000335 RMS 0.000000064 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= 4.09D-12 DEPred=-9.98D-12 R=-4.10D-01 Trust test=-4.10D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.13193100D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46358 0.53642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A29 1.88254 0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 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 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.105917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928239 6.666789 2 9 0 -2.010742 10.807682 2.820761 3 9 0 2.349016 9.406361 -0.071949 4 8 0 1.087312 8.425772 4.448298 5 7 0 1.127530 11.186774 5.096724 6 7 0 2.119161 10.907675 5.972507 7 7 0 2.735337 12.581993 4.589412 8 7 0 -0.487347 7.382552 6.488939 9 7 0 3.761471 4.252736 11.999760 10 6 0 3.055880 11.767502 5.628263 11 6 0 1.517480 12.184090 4.282645 12 6 0 -0.104805 10.428549 5.106727 13 6 0 -0.056365 9.192570 4.169299 14 6 0 -1.346834 8.332253 4.367483 15 6 0 -1.354423 7.107842 3.441624 16 6 0 -1.471173 7.876920 5.798358 17 6 0 -2.190567 7.235624 8.031520 18 6 0 -0.870981 7.018642 7.765208 19 6 0 2.981974 4.723808 11.286252 20 6 0 0.123613 6.437371 8.684353 21 6 0 -0.112472 6.380352 10.061754 22 6 0 0.818390 5.817830 10.916928 23 6 0 2.013415 5.306420 10.402802 24 6 0 2.264310 5.366681 9.029860 25 6 0 1.324674 5.928381 8.182150 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168859 9.310350 1.952775 28 6 0 1.266859 9.753459 0.645389 29 6 0 0.295527 10.538319 0.050611 30 6 0 -0.817125 10.888810 0.804697 31 6 0 -0.912046 10.444212 2.109792 32 1 0 4.002400 11.814550 6.147876 33 1 0 0.888636 12.583472 3.500065 34 1 0 0.945320 8.005932 5.317357 35 1 0 -2.208103 8.961263 4.132524 36 1 0 -2.740511 7.011520 8.932597 37 1 0 -1.024844 6.794618 10.475513 38 1 0 0.629627 5.779461 11.983394 39 1 0 3.192167 4.971427 8.633059 40 1 0 1.514416 5.970812 7.116916 41 1 0 1.950853 8.701015 2.384538 42 1 0 0.412445 10.864235 -0.975666 43 1 0 -1.611960 11.500808 0.395487 44 1 0 -0.927138 11.085600 4.823356 45 1 0 -0.254339 10.104956 6.136242 46 1 0 -0.464711 6.500675 3.615409 47 1 0 -2.238548 6.494280 3.627262 48 1 0 -1.365817 7.414830 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794380 0.000000 5 N 5.468538 3.895186 5.601525 2.836407 0.000000 6 N 5.941243 5.196114 6.232354 3.089947 1.352118 7 N 7.652996 5.366710 5.653510 4.473263 2.188389 8 N 2.551933 5.244786 7.428729 2.780661 4.360985 9 N 9.344258 12.670429 13.201554 9.032715 10.132642 10 C 7.223348 5.871455 6.210239 4.053978 2.082861 11 C 6.630908 4.059551 5.231608 3.786482 1.345149 12 C 4.113037 3.000329 5.821064 2.421939 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701008 3.808548 5.598557 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266226 17 C 1.719250 6.320122 9.538664 5.000042 5.935855 18 C 2.540900 6.332728 8.802875 4.100831 5.337432 19 C 8.190255 11.558775 12.301856 8.003243 9.138881 20 C 3.985957 7.618189 9.510003 4.777721 6.036204 21 C 4.702077 8.696934 10.858526 6.093777 7.020742 22 C 6.074454 9.922224 11.660865 6.979746 7.924386 23 C 6.760552 10.195345 11.253558 6.785584 7.969806 24 C 6.291626 9.296960 9.958369 5.633300 7.115849 25 C 4.977300 7.979791 9.015308 4.498328 6.099952 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678482 29 C 7.827867 3.614576 2.348014 4.942613 5.155190 30 C 6.912366 2.344316 3.604249 4.792626 4.721437 31 C 5.598893 1.358205 4.058528 3.679693 3.692294 32 H 8.002593 6.945599 6.871629 4.782272 3.124723 33 H 6.827778 3.467171 4.998603 4.269086 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193686 35 H 2.841847 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231732 10.616987 6.063108 6.863556 37 H 4.426093 8.698960 11.377745 6.591599 7.270152 38 H 6.772662 10.780000 12.705983 7.999382 8.770015 39 H 7.115432 9.742430 9.805953 5.820236 7.443045 40 H 4.917229 7.367428 8.011201 3.651133 5.606881 41 H 6.571764 4.508056 2.586576 2.254011 3.769988 42 H 8.859715 4.504208 2.586969 5.985059 6.122851 43 H 7.344887 2.553704 4.504946 5.759096 5.450235 44 H 4.190038 2.293866 6.125116 3.357583 2.075242 45 H 3.523579 3.817222 6.768096 2.732918 2.039728 46 H 4.200584 4.644566 5.473270 2.609306 5.166145 47 H 3.440307 4.394062 6.573440 3.932697 5.958969 48 H 4.593692 3.479810 4.883599 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414417 6.405317 0.000000 9 N 9.127605 11.195657 7.630030 0.000000 10 C 1.317289 1.358439 5.702895 9.877527 0.000000 11 C 2.201565 1.317425 5.651711 11.291401 2.085883 12 C 2.434166 3.601575 3.366741 10.030088 3.471991 13 C 3.305459 4.411155 2.973657 10.014687 4.294755 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736714 6.928917 3.180160 10.371388 6.778244 16 C 4.701734 6.426040 1.299698 8.886656 5.971580 17 C 6.024719 8.043401 2.302629 7.750568 7.337490 18 C 5.222959 7.351332 1.381473 6.858664 6.522150 19 C 8.198813 10.327612 6.489940 1.156987 9.035038 20 C 5.596422 7.832371 2.467080 5.385032 6.807949 21 C 6.496058 8.747394 3.729604 4.825977 7.662615 22 C 7.214279 9.458649 4.874463 3.504820 8.268913 23 C 7.142321 9.340805 5.087481 2.591568 8.101144 24 C 6.330172 8.485292 4.253426 3.507516 7.291635 25 C 5.505188 7.692093 2.874891 4.829069 6.604146 26 C 4.049409 4.385668 4.434307 11.357785 4.680798 27 C 4.428630 4.484346 5.199635 11.543093 4.807043 28 C 5.516958 5.070736 6.545649 12.860901 5.664451 29 C 6.207328 5.543464 7.212754 13.939278 6.343552 30 C 5.943769 5.459938 6.686793 13.796030 6.248124 31 C 4.931895 4.901227 5.360136 12.569312 5.465819 32 H 2.097562 2.150169 6.317971 9.564708 1.080791 33 H 3.230396 2.144058 6.154370 12.243331 3.145152 34 H 3.198005 4.967333 1.952881 8.165274 4.324411 35 H 5.089132 6.144593 3.317532 10.940724 6.149937 36 H 6.896272 8.937468 3.344529 7.700269 8.193664 37 H 6.861418 9.070769 4.065383 5.629680 8.054670 38 H 8.040401 10.265448 5.831515 3.484193 9.062617 39 H 6.593096 8.630208 4.893833 3.489312 7.431958 40 H 5.103724 7.182384 2.528720 5.642978 6.180114 41 H 4.215590 4.531984 4.952704 10.747931 4.598498 42 H 7.154850 6.270296 8.285654 14.942877 7.170462 43 H 6.736188 6.136527 7.440090 14.699233 7.017251 44 H 3.260697 3.963288 4.084133 10.962293 4.120352 45 H 2.510910 4.179301 2.755026 9.206305 3.738937 46 H 5.626185 6.940564 3.005893 9.654594 6.647226 47 H 6.630827 7.919945 3.470581 10.541512 7.735751 48 H 6.094849 6.952460 4.187744 11.337944 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563564 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231251 4.806203 4.827132 3.916586 4.667185 18 C 6.671945 4.391129 4.280201 3.673765 4.351443 19 C 10.336879 8.958728 8.936014 8.923498 9.275028 20 C 7.371749 5.364801 5.292374 4.938437 5.488199 21 C 8.350941 6.398457 6.529375 6.144777 6.774792 22 C 9.221264 7.474587 7.595035 7.342053 7.890844 23 C 9.219795 7.666256 7.631691 7.541354 7.940117 24 C 8.340915 6.828337 6.606664 6.600965 6.881516 25 C 7.374091 5.634993 5.353986 5.240920 5.571470 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764998 4.657181 29 C 4.702323 5.073127 4.347236 5.118541 5.097987 30 C 4.384547 4.384826 3.844026 4.417015 4.640882 31 C 3.694735 3.103788 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221410 6.626499 7.627087 33 H 1.080455 2.865655 3.583172 4.880840 5.917538 34 H 4.342234 2.648811 1.931196 2.502542 3.100606 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155245 5.767176 5.886478 4.952468 5.664036 37 H 8.594267 6.547961 6.815897 6.306824 7.048569 38 H 10.055302 8.333184 8.554529 8.271955 8.869210 39 H 8.587967 7.285961 6.949544 7.077628 7.224040 40 H 6.829197 5.151132 4.640638 4.617634 4.799047 41 H 3.990292 3.823665 2.730554 3.865591 3.818439 42 H 5.532897 6.119875 5.430001 6.168892 6.061745 43 H 5.036891 5.061327 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267124 1.434582 2.793469 24 C 5.540554 4.933109 3.762761 2.453494 2.418334 25 C 4.158849 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306994 6.776827 27 C 4.879856 7.248542 6.572461 10.556398 7.393286 28 C 6.129544 8.535117 7.920948 11.893989 8.770883 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868212 8.213348 7.964284 12.739835 9.098861 31 C 4.528701 6.855400 6.612106 11.493208 7.768669 32 H 6.751822 7.928903 7.026118 8.816054 7.098786 33 H 5.744779 7.656047 7.228764 11.259711 8.076922 34 H 2.467275 4.218275 3.204008 7.109712 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931634 37 H 4.821448 2.743446 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870457 4.631784 2.673000 3.401125 40 H 3.779628 4.020342 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053451 9.635281 13.952131 10.629982 43 H 6.507181 8.765590 8.657462 13.625003 9.866909 44 H 3.397386 5.168257 5.019740 9.875352 6.133303 45 H 2.561053 3.946406 3.543884 8.121150 4.481841 46 H 2.769888 4.797995 4.201687 8.595273 5.103364 47 H 2.685930 4.466474 4.389510 9.436554 5.581865 48 H 3.436698 5.699855 5.407990 10.257103 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040455 9.082098 9.041509 7.941077 6.731903 27 C 8.716779 9.626866 9.388700 8.175430 7.089930 28 C 10.096947 11.008851 10.748982 9.515150 8.452061 29 C 10.847955 11.858889 11.725688 10.547457 9.403861 30 C 10.320651 11.430090 11.458563 10.375088 9.144396 31 C 8.965934 10.097696 10.184756 9.151934 7.891082 32 H 7.860097 8.297134 8.025972 7.273363 6.779047 33 H 9.084970 10.039358 10.092987 9.195281 8.148760 34 H 5.125499 6.013244 5.855762 4.742158 3.559097 35 H 6.797686 8.066534 8.396159 7.543699 6.170766 36 H 2.929156 4.245968 5.260102 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281451 9.077274 8.707453 7.441528 6.456927 42 H 11.924990 12.925354 12.764088 11.565598 10.443199 43 H 11.041026 12.202604 12.315037 11.278536 10.015382 44 H 7.088289 8.241837 8.554296 7.783704 6.553553 45 H 5.413173 6.510388 6.809713 6.096545 4.911497 46 H 6.457082 7.444783 7.323664 6.168450 4.938070 47 H 6.777601 7.933580 8.086912 7.122870 5.810663 48 H 7.837591 8.941643 8.944134 7.835864 6.553258 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481408 7.248883 7.254955 33 H 3.143343 3.631248 4.037476 4.053784 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308630 8.323804 9.604950 10.027239 9.208450 37 H 8.336664 9.153048 10.518459 11.155145 10.503820 38 H 10.057357 10.647594 12.031171 12.851057 12.375856 39 H 8.167592 8.218651 9.506709 10.631991 10.600618 40 H 5.917597 6.159568 7.500025 8.501793 8.334681 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319370 3.650641 4.732860 5.439515 5.223029 47 H 4.010415 4.727005 5.639299 5.963910 5.412875 48 H 2.673588 3.195731 3.931864 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953894 4.925407 0.000000 35 H 2.823180 7.125534 4.807306 3.501508 0.000000 36 H 7.853492 8.734450 8.586604 5.257772 5.208230 37 H 9.127845 8.318734 9.264400 5.652911 6.806465 38 H 11.028358 9.047164 10.877891 7.035118 8.933797 39 H 9.452458 7.325363 9.465575 5.024980 8.083101 40 H 7.139350 6.424825 7.563101 2.775608 5.630856 41 H 3.363095 5.297703 4.176863 3.177367 4.518860 42 H 3.383894 8.033413 4.818164 6.932242 6.048320 43 H 2.131928 8.044218 4.130805 6.555810 4.557424 44 H 2.788376 5.156168 2.700326 3.637924 2.575058 45 H 4.093895 4.587229 3.794583 2.552578 3.023261 46 H 4.244818 7.389570 6.232598 2.674063 3.059627 47 H 4.434443 8.579523 6.846439 3.908776 2.518378 48 H 3.076381 7.890700 5.746278 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317574 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829099 10.120234 7.382053 5.480866 42 H 11.088653 12.237527 13.922619 11.609463 9.521020 43 H 9.711312 11.140011 13.116330 11.557251 9.248389 44 H 6.064017 7.097108 9.046810 8.298531 6.114136 45 H 4.854894 5.511922 7.326697 6.668254 4.602321 46 H 5.806265 6.889207 8.469999 6.394386 4.056877 47 H 5.354073 6.961453 8.863540 7.541204 5.151354 48 H 6.693220 8.111950 9.929912 8.103400 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491632 6.394375 6.056848 4.763876 4.403373 47 H 4.895419 6.878315 5.991853 4.922465 4.823800 48 H 3.557341 5.139904 4.555420 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939074338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3377. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000143 -0.000000359 -0.000000454 2 9 0.000000098 0.000000082 -0.000000041 3 9 0.000000632 0.000000858 0.000000350 4 8 0.000000159 0.000000205 0.000000089 5 7 -0.000000098 0.000000023 0.000000479 6 7 -0.000000386 0.000000188 0.000000334 7 7 -0.000000115 0.000000442 0.000000786 8 7 -0.000000095 -0.000000297 -0.000000247 9 7 -0.000000337 -0.000000561 -0.000000014 10 6 -0.000000324 0.000000163 0.000000799 11 6 -0.000000444 0.000000133 0.000000676 12 6 -0.000000018 0.000000063 0.000000144 13 6 0.000000062 0.000000130 0.000000041 14 6 0.000000134 -0.000000038 -0.000000270 15 6 0.000000356 0.000000068 -0.000000385 16 6 0.000000082 -0.000000270 -0.000000255 17 6 -0.000000150 -0.000000476 -0.000000453 18 6 -0.000000110 -0.000000378 -0.000000394 19 6 -0.000000693 -0.000000210 -0.000000416 20 6 -0.000000200 -0.000000378 -0.000000307 21 6 -0.000000336 -0.000000591 -0.000000246 22 6 -0.000000261 -0.000000672 -0.000000322 23 6 -0.000000208 -0.000000511 -0.000000100 24 6 -0.000000198 -0.000000275 0.000000051 25 6 -0.000000021 -0.000000252 -0.000000172 26 6 0.000000257 0.000000287 0.000000086 27 6 0.000000356 0.000000520 0.000000232 28 6 0.000000472 0.000000662 0.000000294 29 6 0.000000477 0.000000629 0.000000213 30 6 0.000000329 0.000000426 0.000000145 31 6 0.000000256 0.000000272 0.000000083 32 1 -0.000000374 0.000000278 0.000000842 33 1 -0.000000149 0.000000332 0.000000526 34 1 0.000000071 0.000000071 0.000000007 35 1 0.000000118 -0.000000086 -0.000000253 36 1 -0.000000296 -0.000000673 -0.000000548 37 1 -0.000000462 -0.000000706 -0.000000367 38 1 -0.000000572 -0.000000733 -0.000000326 39 1 -0.000000111 -0.000000109 -0.000000083 40 1 0.000000028 -0.000000090 -0.000000143 41 1 0.000000371 0.000000542 0.000000227 42 1 0.000000576 0.000000769 0.000000281 43 1 0.000000333 0.000000405 0.000000105 44 1 -0.000000165 -0.000000063 0.000000157 45 1 -0.000000243 -0.000000136 0.000000088 46 1 0.000000424 0.000000146 -0.000000334 47 1 0.000000431 -0.000000019 -0.000000563 48 1 0.000000485 0.000000191 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 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 0.000000360 RMS 0.000000073 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.14D-11 DEPred=-1.11D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.03086240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67031 0.32969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 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 0.000019 0.000004 NO Predicted change in Energy=-1.736025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928274 6.666804 2 9 0 -2.010745 10.807670 2.820752 3 9 0 2.349026 9.406358 -0.071944 4 8 0 1.087317 8.425780 4.448304 5 7 0 1.127524 11.186788 5.096716 6 7 0 2.119161 10.907695 5.972493 7 7 0 2.735318 12.582021 4.589398 8 7 0 -0.487345 7.382553 6.488943 9 7 0 3.761455 4.252685 11.999749 10 6 0 3.055872 11.767529 5.628246 11 6 0 1.517462 12.184110 4.282638 12 6 0 -0.104806 10.428556 5.106723 13 6 0 -0.056362 9.192574 4.169301 14 6 0 -1.346829 8.332255 4.367488 15 6 0 -1.354413 7.107838 3.441635 16 6 0 -1.471168 7.876929 5.798365 17 6 0 -2.190557 7.235657 8.031534 18 6 0 -0.870976 7.018654 7.765216 19 6 0 2.981962 4.723768 11.286244 20 6 0 0.123614 6.437371 8.684357 21 6 0 -0.112474 6.380338 10.061757 22 6 0 0.818384 5.817803 10.916927 23 6 0 2.013408 5.306395 10.402799 24 6 0 2.264307 5.366671 9.029858 25 6 0 1.324675 5.928383 8.182152 26 6 0 0.058725 9.653787 2.719805 27 6 0 1.168866 9.310351 1.952779 28 6 0 1.266866 9.753453 0.645390 29 6 0 0.295530 10.538305 0.050607 30 6 0 -0.817125 10.888794 0.804689 31 6 0 -0.912045 10.444202 2.109786 32 1 0 4.002395 11.814583 6.147853 33 1 0 0.888611 12.583490 3.500062 34 1 0 0.945324 8.005939 5.317362 35 1 0 -2.208099 8.961261 4.132524 36 1 0 -2.740500 7.011565 8.932616 37 1 0 -1.024846 6.794600 10.475519 38 1 0 0.629617 5.779421 11.983392 39 1 0 3.192164 4.971418 8.633055 40 1 0 1.514420 5.970825 7.116919 41 1 0 1.950863 8.701023 2.384547 42 1 0 0.412448 10.864216 -0.975671 43 1 0 -1.611963 11.500785 0.395475 44 1 0 -0.927144 11.085602 4.823351 45 1 0 -0.254338 10.104967 6.136239 46 1 0 -0.464700 6.500674 3.615426 47 1 0 -2.238537 6.494274 3.627275 48 1 0 -1.365807 7.414819 2.394507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900071 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233239 4.794380 0.000000 5 N 5.468520 3.895186 5.601521 2.836410 0.000000 6 N 5.941230 5.196114 6.232341 3.089945 1.352118 7 N 7.652977 5.366707 5.653509 4.473271 2.188389 8 N 2.551934 5.244789 7.428730 2.780664 4.360999 9 N 9.344258 12.670442 13.201555 9.032722 10.132682 10 C 7.223333 5.871453 6.210227 4.053981 2.082861 11 C 6.630887 4.059549 5.231614 3.786491 1.345149 12 C 4.113018 3.000332 5.821063 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701019 3.808546 5.598562 2.951677 5.053429 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320116 9.538665 5.000039 5.935846 18 C 2.540900 6.332728 8.802876 4.100832 5.337438 19 C 8.190255 11.558786 12.301857 8.003249 9.138918 20 C 3.985957 7.618193 9.510003 4.777724 6.036222 21 C 4.702077 8.696946 10.858530 6.093783 7.020769 22 C 6.074454 9.922238 11.660869 6.979754 7.924420 23 C 6.760553 10.195356 11.253558 6.785590 7.969839 24 C 6.291627 9.296964 9.958366 5.633303 7.115873 25 C 4.977301 7.979792 9.015304 4.498328 6.099969 26 C 5.268108 2.371569 3.619470 2.356631 3.023595 27 C 6.426089 3.620120 2.345527 2.648916 3.661566 28 C 7.587670 4.072628 1.343918 4.032010 4.678479 29 C 7.827864 3.614576 2.348014 4.942613 5.155188 30 C 6.912360 2.344316 3.604249 4.792626 4.721436 31 C 5.598886 1.358205 4.058528 3.679693 3.692293 32 H 8.002580 6.945598 6.871612 4.782273 3.124724 33 H 6.827754 3.467169 4.998620 4.269098 2.134750 34 H 4.145755 4.777144 5.742488 0.975546 3.193694 35 H 2.841844 2.273527 6.216353 3.353538 4.124200 36 H 2.455347 7.231724 10.616987 6.063105 6.863544 37 H 4.426093 8.698976 11.377753 6.591608 7.270181 38 H 6.772662 10.780017 12.705989 7.999391 8.770053 39 H 7.115433 9.742431 9.805946 5.820236 7.443068 40 H 4.917231 7.367423 8.011193 3.651128 5.606888 41 H 6.571764 4.508056 2.586576 2.254010 3.769984 42 H 8.859712 4.504208 2.586969 5.985058 6.122848 43 H 7.344880 2.553704 4.504946 5.759096 5.450234 44 H 4.190014 2.293870 6.125117 3.357583 2.075242 45 H 3.523559 3.817226 6.768094 2.732916 2.039728 46 H 4.200595 4.644564 5.473276 2.609306 5.166146 47 H 3.440326 4.394059 6.573446 3.932697 5.958969 48 H 4.593702 3.479809 4.883605 3.355284 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405334 0.000000 9 N 9.127656 11.195718 7.630029 0.000000 10 C 1.317288 1.358439 5.702912 9.877590 0.000000 11 C 2.201565 1.317425 5.651725 11.291449 2.085883 12 C 2.434166 3.601575 3.366750 10.030113 3.471992 13 C 3.305457 4.411158 2.973662 10.014697 4.294755 14 C 4.606737 5.896921 2.478149 10.049322 5.724893 15 C 5.736713 6.928920 3.180151 10.371370 6.778245 16 C 4.701736 6.426042 1.299698 8.886656 5.971583 17 C 6.024715 8.043392 2.302629 7.750568 7.337485 18 C 5.222970 7.351342 1.381473 6.858664 6.522162 19 C 8.198861 10.327667 6.489940 1.156987 9.035096 20 C 5.596446 7.832395 2.467080 5.385031 6.807976 21 C 6.496094 8.747429 3.729606 4.825976 7.662655 22 C 7.214322 9.458694 4.874465 3.504820 8.268963 23 C 7.142363 9.340852 5.087481 2.591567 8.101194 24 C 6.330205 8.485329 4.253424 3.507516 7.291675 25 C 5.505211 7.692119 2.874888 4.829069 6.604174 26 C 4.049403 4.385668 4.434310 11.357794 4.680793 27 C 4.428620 4.484346 5.199637 11.543098 4.807034 28 C 5.516947 5.070734 6.545650 12.860905 5.664442 29 C 6.207320 5.543462 7.212756 13.939285 6.343543 30 C 5.943764 5.459935 6.686795 13.796039 6.248119 31 C 4.931891 4.901225 5.360139 12.569322 5.465815 32 H 2.097562 2.150169 6.317990 9.564781 1.080791 33 H 3.230396 2.144058 6.154382 12.243375 3.145152 34 H 3.198012 4.967347 1.952884 8.165281 4.324422 35 H 5.089133 6.144592 3.317533 10.940726 6.149937 36 H 6.896264 8.937455 3.344529 7.700269 8.193655 37 H 6.861455 9.070804 4.065388 5.629679 8.054709 38 H 8.040450 10.265499 5.831518 3.484193 9.062672 39 H 6.593126 8.630246 4.893830 3.489312 7.431997 40 H 5.103735 7.182400 2.528714 5.642977 6.180130 41 H 4.215577 4.531985 4.952705 10.747933 4.598488 42 H 7.154841 6.270293 8.285655 14.942882 7.170453 43 H 6.736184 6.136524 7.440092 14.699243 7.017246 44 H 3.260698 3.963286 4.084139 10.962317 4.120352 45 H 2.510913 4.179301 2.755037 9.206331 3.738939 46 H 5.626184 6.940571 3.005882 9.654570 6.647228 47 H 6.630827 7.919948 3.470570 10.541486 7.735753 48 H 6.094847 6.952463 4.187737 11.337926 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975922 2.527142 1.506716 2.481795 17 C 7.231240 4.806193 4.827127 3.916586 4.667188 18 C 6.671951 4.391132 4.280202 3.673764 4.351439 19 C 10.336922 8.958751 8.936023 8.923497 9.275011 20 C 7.371768 5.364812 5.292378 4.938436 5.488190 21 C 8.350970 6.398476 6.529385 6.144780 6.774783 22 C 9.221300 7.474610 7.595046 7.342055 7.890832 23 C 9.219832 7.666276 7.631699 7.541353 7.940102 24 C 8.340945 6.828351 6.606668 6.600961 6.881500 25 C 7.374111 5.635002 5.353987 5.240916 5.571457 26 C 3.312536 2.514833 1.525451 2.537102 2.999976 27 C 3.715946 3.580501 2.535355 3.621631 3.665337 28 C 4.381833 4.716009 3.805715 4.764999 4.657185 29 C 4.702327 5.073128 4.347236 5.118541 5.097989 30 C 4.384549 4.384828 3.844026 4.417014 4.640882 31 C 3.694736 3.103790 2.557414 3.121950 3.619507 32 H 3.128973 4.458040 5.221409 6.626501 7.627087 33 H 1.080455 2.865655 3.583178 4.880842 5.917545 34 H 4.342247 2.648814 1.931197 2.502540 3.100601 35 H 4.928397 2.743330 2.164447 1.092082 2.154363 36 H 8.155229 5.767163 5.886473 4.952468 5.664042 37 H 8.594296 6.547983 6.815909 6.306830 7.048564 38 H 10.055343 8.333211 8.554542 8.271958 8.869198 39 H 8.587997 7.285972 6.949545 7.077623 7.224022 40 H 6.829208 5.151132 4.640634 4.617626 4.799033 41 H 3.990299 3.823662 2.730554 3.865594 3.818445 42 H 5.532901 6.119875 5.430001 6.168892 6.061747 43 H 5.036891 5.061329 4.689296 5.087904 5.351953 44 H 2.734080 1.090068 2.183940 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056037 4.216842 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540552 4.933111 3.762761 2.453493 2.418334 25 C 4.158847 3.753466 2.486646 3.719285 1.397793 26 C 3.869797 6.254686 5.767534 10.307001 6.776830 27 C 4.879857 7.248541 6.572462 10.556402 7.393288 28 C 6.129545 8.535116 7.920948 11.893992 8.770885 29 C 6.575779 8.987954 8.559432 12.933109 9.559752 30 C 5.868211 8.213344 7.964284 12.739843 9.098864 31 C 4.528700 6.855396 6.612107 11.493217 7.768672 32 H 6.751825 7.928901 7.026133 8.816121 7.098817 33 H 5.744777 7.656033 7.228768 11.259750 8.076937 34 H 2.467274 4.218272 3.204009 7.109718 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821453 2.743442 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870459 4.631784 2.672999 3.401125 40 H 3.779624 4.020346 2.684837 4.592613 2.146828 41 H 4.903425 7.154518 6.304343 9.804179 6.939061 42 H 7.639337 10.053449 9.635281 13.952135 10.629983 43 H 6.507179 8.765586 8.657462 13.625012 9.866912 44 H 3.397380 5.168242 5.019740 9.875374 6.133311 45 H 2.561051 3.946394 3.543887 8.121175 4.481853 46 H 2.769888 4.797999 4.201681 8.595250 5.103351 47 H 2.685930 4.466480 4.389505 9.436530 5.581852 48 H 3.436698 5.699858 5.407986 10.257087 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082107 9.041515 7.941079 6.731902 27 C 8.716785 9.626873 9.388703 8.175430 7.089928 28 C 10.096953 11.008858 10.748985 9.515148 8.452058 29 C 10.847963 11.858897 11.725693 10.547457 9.403858 30 C 10.320660 11.430100 11.458569 10.375089 9.144394 31 C 8.965944 10.097707 10.184763 9.151936 7.891082 32 H 7.860141 8.297190 8.026029 7.273409 6.779079 33 H 9.084994 10.039390 10.093020 9.195307 8.148777 34 H 5.125506 6.013251 5.855768 4.742160 3.559097 35 H 6.797692 8.066539 8.396161 7.543698 6.170764 36 H 2.929152 4.245965 5.260104 5.269083 4.273421 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281455 9.077278 8.707455 7.441526 6.456925 42 H 11.924997 12.925362 12.764092 11.565596 10.443196 43 H 11.041036 12.202616 12.315045 11.278537 10.015381 44 H 7.088307 8.241859 8.554316 7.783716 6.553559 45 H 5.413195 6.510413 6.809735 6.096560 4.911506 46 H 6.457069 7.444766 7.323644 6.168430 4.938053 47 H 6.777587 7.933562 8.086891 7.122850 5.810646 48 H 7.837583 8.941632 8.944120 7.835848 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654475 5.647895 6.481394 7.248872 7.254947 33 H 3.143353 3.631263 4.037491 4.053796 3.612003 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041554 4.089582 36 H 7.308626 8.323802 9.604949 10.027236 9.208445 37 H 8.336676 9.153058 10.518468 11.155156 10.503833 38 H 10.057369 10.647603 12.031180 12.851068 12.375869 39 H 8.167591 8.218647 9.506704 10.631987 10.600615 40 H 5.917590 6.159561 7.500017 8.501785 8.334673 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957172 4.024982 45 H 3.460288 4.489796 5.708506 6.125770 5.418168 46 H 3.319373 3.650646 4.732864 5.439517 5.223030 47 H 4.010416 4.727009 5.639303 5.963911 5.412874 48 H 2.673591 3.195736 3.931868 4.243828 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953904 4.925421 0.000000 35 H 2.823179 7.125534 4.807303 3.501508 0.000000 36 H 7.853486 8.734444 8.586584 5.257770 5.208229 37 H 9.127859 8.318778 9.264424 5.652919 6.806474 38 H 11.028372 9.047227 10.877928 7.035127 8.933804 39 H 9.452457 7.325408 9.465602 5.024981 8.083097 40 H 7.139343 6.424844 7.563110 2.775603 5.630850 41 H 3.363095 5.297690 4.176878 3.177366 4.518862 42 H 3.383894 8.033400 4.818176 6.932241 6.048319 43 H 2.131928 8.044212 4.130809 6.555809 4.557422 44 H 2.788379 5.156168 2.700320 3.637926 2.575056 45 H 4.093897 4.587232 3.794581 2.552580 3.023264 46 H 4.244818 7.389571 6.232609 2.674056 3.059627 47 H 4.434443 8.579524 6.846443 3.908771 2.518378 48 H 3.076382 7.890698 5.746286 3.772774 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741755 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829106 10.120241 7.382048 5.480859 42 H 11.088650 12.237538 13.922630 11.609458 9.521011 43 H 9.711306 11.140025 13.116345 11.557249 9.248381 44 H 6.063999 7.097129 9.046836 8.298541 6.114134 45 H 4.854879 5.511946 7.326726 6.668267 4.602322 46 H 5.806271 6.889197 8.469982 6.394363 4.056860 47 H 5.354082 6.961442 8.863521 7.541182 5.151340 48 H 6.693225 8.111946 9.929901 8.103381 5.716817 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955852 4.499716 0.000000 45 H 4.572654 7.183338 6.061999 1.771437 0.000000 46 H 3.491639 6.394378 6.056848 4.763875 4.403372 47 H 4.895425 6.878316 5.991851 4.922463 4.823800 48 H 3.557346 5.139906 4.555419 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934216121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000033 0.000006 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2432 612. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000076 -0.000000476 -0.000000491 2 9 0.000000160 0.000000093 -0.000000016 3 9 0.000000615 0.000000837 0.000000344 4 8 0.000000157 0.000000168 0.000000088 5 7 -0.000000334 0.000000294 0.000000573 6 7 -0.000000157 -0.000000080 0.000000497 7 7 -0.000000296 0.000000332 0.000000918 8 7 -0.000000019 -0.000000170 -0.000000202 9 7 -0.000000436 -0.000000423 -0.000000097 10 6 -0.000000410 0.000000354 0.000000632 11 6 -0.000000005 0.000000144 0.000000373 12 6 -0.000000198 -0.000000050 0.000000185 13 6 0.000000049 0.000000146 -0.000000038 14 6 0.000000175 0.000000009 -0.000000214 15 6 0.000000390 0.000000107 -0.000000365 16 6 0.000000032 -0.000000200 -0.000000371 17 6 -0.000000164 -0.000000643 -0.000000500 18 6 -0.000000167 -0.000000378 -0.000000187 19 6 -0.000000161 -0.000000565 0.000000041 20 6 -0.000000222 -0.000000409 -0.000000293 21 6 -0.000000394 -0.000000573 -0.000000398 22 6 -0.000000533 -0.000000554 -0.000000213 23 6 -0.000000362 -0.000000400 -0.000000216 24 6 -0.000000132 -0.000000234 -0.000000284 25 6 -0.000000184 -0.000000210 -0.000000166 26 6 0.000000240 0.000000296 0.000000105 27 6 0.000000371 0.000000475 0.000000187 28 6 0.000000458 0.000000659 0.000000277 29 6 0.000000516 0.000000650 0.000000219 30 6 0.000000358 0.000000454 0.000000143 31 6 0.000000166 0.000000297 0.000000113 32 1 -0.000000426 0.000000255 0.000000841 33 1 -0.000000150 0.000000289 0.000000540 34 1 0.000000062 0.000000061 0.000000028 35 1 0.000000131 -0.000000073 -0.000000275 36 1 -0.000000277 -0.000000704 -0.000000566 37 1 -0.000000450 -0.000000713 -0.000000372 38 1 -0.000000538 -0.000000743 -0.000000257 39 1 -0.000000037 -0.000000116 -0.000000060 40 1 0.000000039 -0.000000086 -0.000000165 41 1 0.000000358 0.000000505 0.000000203 42 1 0.000000573 0.000000774 0.000000286 43 1 0.000000354 0.000000426 0.000000112 44 1 -0.000000190 -0.000000018 0.000000133 45 1 -0.000000215 -0.000000147 0.000000146 46 1 0.000000423 0.000000143 -0.000000336 47 1 0.000000416 -0.000000020 -0.000000556 48 1 0.000000485 0.000000216 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000918 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 0.000000250 RMS 0.000000040 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.27D-12 DEPred=-1.74D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.73937492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 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-0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 0.00000 0.00000 -0.00000 -0.00000 3.11399 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11273 -0.00000 0.00000 -0.00000 -0.00000 -3.11273 D5 1.23100 0.00000 0.00000 -0.00001 -0.00001 1.23099 D6 -0.87996 -0.00000 0.00000 -0.00001 -0.00001 -0.87997 D7 -2.97662 -0.00000 0.00000 -0.00001 -0.00001 -2.97662 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00205 D9 3.11376 0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00001 -0.00001 -0.00325 D11 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D12 -3.11145 -0.00000 0.00000 0.00000 0.00000 -3.11145 D13 0.03728 0.00000 0.00000 0.00000 0.00000 0.03728 D14 -1.57842 0.00000 0.00000 -0.00001 -0.00001 -1.57843 D15 2.56203 0.00000 0.00000 -0.00001 -0.00001 2.56202 D16 0.52064 0.00000 0.00000 -0.00001 -0.00001 0.52063 D17 1.52652 -0.00000 0.00000 -0.00001 -0.00001 1.52651 D18 -0.61622 -0.00000 0.00000 -0.00001 -0.00001 -0.61623 D19 -2.65761 -0.00000 0.00000 -0.00001 -0.00001 -2.65762 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D22 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D23 -3.13600 -0.00000 0.00000 -0.00000 -0.00000 -3.13600 D24 0.00284 0.00000 0.00000 0.00000 0.00000 0.00285 D25 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D26 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D27 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D28 0.01218 0.00000 0.00000 0.00000 0.00000 0.01218 D29 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D30 0.90252 0.00000 0.00000 -0.00000 -0.00000 0.90252 D31 3.02020 -0.00000 0.00000 -0.00000 -0.00000 3.02019 D32 -1.14488 -0.00000 0.00000 -0.00000 -0.00000 -1.14489 D33 3.03231 -0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13320 -0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 -0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95744 -0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08537 0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13281 0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12510 0.00000 0.00000 -0.00000 -0.00000 3.12509 D43 -1.02828 -0.00000 0.00000 -0.00000 -0.00000 -1.02829 D44 1.03672 0.00000 0.00000 -0.00000 -0.00000 1.03672 D45 1.01570 0.00000 0.00000 -0.00000 -0.00000 1.01570 D46 -3.13768 0.00000 0.00000 -0.00000 -0.00000 -3.13768 D47 -1.07267 0.00000 0.00000 -0.00000 -0.00000 -1.07267 D48 -0.01563 0.00000 0.00000 0.00000 0.00000 -0.01563 D49 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D50 2.06311 0.00000 0.00000 0.00000 0.00000 2.06312 D51 -1.06035 0.00000 0.00000 0.00000 0.00000 -1.06035 D52 -2.11045 0.00000 0.00000 0.00000 0.00000 -2.11045 D53 1.04927 0.00000 0.00000 0.00000 0.00000 1.04928 D54 0.99924 -0.00000 0.00000 0.00000 0.00000 0.99924 D55 3.09460 -0.00000 0.00000 0.00000 0.00000 3.09460 D56 -1.09606 -0.00000 0.00000 0.00000 0.00000 -1.09606 D57 -1.14491 0.00000 0.00000 -0.00000 -0.00000 -1.14491 D58 0.95045 0.00000 0.00000 -0.00000 -0.00000 0.95045 D59 3.04298 0.00000 0.00000 -0.00000 -0.00000 3.04298 D60 3.07570 0.00000 0.00000 -0.00000 -0.00000 3.07570 D61 -1.11212 0.00000 0.00000 -0.00000 -0.00000 -1.11212 D62 0.98040 0.00000 0.00000 -0.00000 -0.00000 0.98040 D63 2.38020 0.00000 0.00000 0.00002 0.00002 2.38022 D64 -0.79138 0.00000 0.00000 0.00002 0.00002 -0.79137 D65 -1.75136 0.00000 0.00000 0.00002 0.00002 -1.75134 D66 1.36024 0.00000 0.00000 0.00002 0.00002 1.36026 D67 0.31941 0.00000 0.00000 0.00002 0.00002 0.31942 D68 -2.85218 0.00000 0.00000 0.00002 0.00002 -2.85216 D69 -0.01223 -0.00000 0.00000 -0.00000 -0.00000 -0.01223 D70 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D71 3.10549 0.00000 0.00000 -0.00000 -0.00000 3.10549 D72 -0.02146 -0.00000 0.00000 -0.00000 -0.00000 -0.02147 D73 2.84658 -0.00000 0.00000 -0.00002 -0.00002 2.84656 D74 -0.29804 -0.00000 0.00000 -0.00002 -0.00002 -0.29806 D75 -0.31037 -0.00000 0.00000 -0.00002 -0.00002 -0.31039 D76 2.82820 0.00000 0.00000 -0.00002 -0.00002 2.82818 D77 3.12713 0.00000 0.00000 0.00000 0.00000 3.12713 D78 -0.03324 0.00000 0.00000 -0.00000 -0.00000 -0.03324 D79 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D80 3.11134 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13026 D82 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00461 D83 0.00838 -0.00000 0.00000 0.00000 0.00000 0.00838 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0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.575190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928237 6.666788 2 9 0 -2.010742 10.807683 2.820762 3 9 0 2.349015 9.406362 -0.071950 4 8 0 1.087312 8.425771 4.448297 5 7 0 1.127531 11.186773 5.096725 6 7 0 2.119161 10.907672 5.972508 7 7 0 2.735338 12.581992 4.589415 8 7 0 -0.487347 7.382551 6.488939 9 7 0 3.761471 4.252738 11.999761 10 6 0 3.055880 11.767500 5.628266 11 6 0 1.517482 12.184088 4.282646 12 6 0 -0.104805 10.428548 5.106727 13 6 0 -0.056365 9.192570 4.169299 14 6 0 -1.346834 8.332253 4.367482 15 6 0 -1.354423 7.107842 3.441623 16 6 0 -1.471173 7.876919 5.798357 17 6 0 -2.190567 7.235623 8.031519 18 6 0 -0.870981 7.018641 7.765208 19 6 0 2.981974 4.723809 11.286252 20 6 0 0.123613 6.437371 8.684353 21 6 0 -0.112471 6.380355 10.061754 22 6 0 0.818392 5.817834 10.916928 23 6 0 2.013415 5.306421 10.402803 24 6 0 2.264309 5.366680 9.029860 25 6 0 1.324673 5.928379 8.182150 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168859 9.310350 1.952775 28 6 0 1.266858 9.753460 0.645388 29 6 0 0.295526 10.538321 0.050611 30 6 0 -0.817125 10.888811 0.804697 31 6 0 -0.912046 10.444212 2.109792 32 1 0 4.002399 11.814549 6.147879 33 1 0 0.888638 12.583471 3.500066 34 1 0 0.945321 8.005932 5.317356 35 1 0 -2.208102 8.961263 4.132523 36 1 0 -2.740511 7.011518 8.932596 37 1 0 -1.024841 6.794623 10.475513 38 1 0 0.629629 5.779467 11.983394 39 1 0 3.192165 4.971424 8.633059 40 1 0 1.514415 5.970808 7.116916 41 1 0 1.950853 8.701015 2.384537 42 1 0 0.412443 10.864237 -0.975666 43 1 0 -1.611961 11.500809 0.395488 44 1 0 -0.927138 11.085599 4.823356 45 1 0 -0.254339 10.104954 6.136242 46 1 0 -0.464711 6.500675 3.615408 47 1 0 -2.238547 6.494279 3.627260 48 1 0 -1.365817 7.414830 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468538 3.895186 5.601526 2.836407 0.000000 6 N 5.941243 5.196114 6.232355 3.089946 1.352118 7 N 7.652996 5.366710 5.653512 4.473262 2.188389 8 N 2.551933 5.244785 7.428729 2.780661 4.360985 9 N 9.344258 12.670428 13.201556 9.032715 10.132639 10 C 7.223348 5.871455 6.210241 4.053978 2.082861 11 C 6.630908 4.059552 5.231608 3.786480 1.345149 12 C 4.113037 3.000329 5.821064 2.421939 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701008 3.808548 5.598557 2.951677 5.053427 16 C 1.736377 4.212670 7.168929 2.944443 4.266225 17 C 1.719250 6.320121 9.538665 5.000042 5.935854 18 C 2.540900 6.332727 8.802876 4.100832 5.337430 19 C 8.190255 11.558774 12.301858 8.003243 9.138878 20 C 3.985957 7.618188 9.510003 4.777721 6.036202 21 C 4.702077 8.696932 10.858526 6.093776 7.020738 22 C 6.074454 9.922222 11.660866 6.979746 7.924382 23 C 6.760552 10.195344 11.253559 6.785584 7.969804 24 C 6.291626 9.296960 9.958371 5.633302 7.115848 25 C 4.977299 7.979792 9.015310 4.498330 6.099952 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661570 28 C 7.587671 4.072628 1.343918 4.032010 4.678483 29 C 7.827867 3.614576 2.348014 4.942614 5.155191 30 C 6.912366 2.344316 3.604249 4.792626 4.721437 31 C 5.598893 1.358205 4.058528 3.679693 3.692294 32 H 8.002592 6.945599 6.871631 4.782272 3.124723 33 H 6.827779 3.467172 4.998602 4.269084 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193686 35 H 2.841847 2.273529 6.216352 3.353538 4.124200 36 H 2.455348 7.231732 10.616987 6.063108 6.863556 37 H 4.426093 8.698957 11.377744 6.591598 7.270147 38 H 6.772662 10.779997 12.705982 7.999381 8.770010 39 H 7.115432 9.742431 9.805956 5.820237 7.443046 40 H 4.917229 7.367430 8.011204 3.651135 5.606883 41 H 6.571764 4.508056 2.586576 2.254011 3.769989 42 H 8.859714 4.504208 2.586969 5.985059 6.122852 43 H 7.344887 2.553704 4.504946 5.759096 5.450235 44 H 4.190039 2.293865 6.125116 3.357583 2.075242 45 H 3.523579 3.817222 6.768096 2.732918 2.039728 46 H 4.200583 4.644566 5.473270 2.609305 5.166144 47 H 3.440307 4.394062 6.573440 3.932697 5.958968 48 H 4.593692 3.479810 4.883599 3.355285 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405316 0.000000 9 N 9.127602 11.195654 7.630029 0.000000 10 C 1.317289 1.358439 5.702893 9.877523 0.000000 11 C 2.201565 1.317425 5.651710 11.291398 2.085883 12 C 2.434165 3.601575 3.366741 10.030087 3.471991 13 C 3.305458 4.411155 2.973658 10.014687 4.294755 14 C 4.606735 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928917 3.180160 10.371389 6.778244 16 C 4.701733 6.426040 1.299698 8.886656 5.971579 17 C 6.024718 8.043400 2.302629 7.750567 7.337489 18 C 5.222957 7.351331 1.381473 6.858664 6.522148 19 C 8.198810 10.327609 6.489940 1.156987 9.035035 20 C 5.596419 7.832368 2.467079 5.385032 6.807946 21 C 6.496053 8.747389 3.729603 4.825977 7.662610 22 C 7.214274 9.458644 4.874463 3.504820 8.268907 23 C 7.142318 9.340802 5.087481 2.591568 8.101140 24 C 6.330171 8.485291 4.253426 3.507516 7.291634 25 C 5.505188 7.692093 2.874891 4.829069 6.604146 26 C 4.049409 4.385668 4.434307 11.357786 4.680799 27 C 4.428631 4.484347 5.199635 11.543094 4.807044 28 C 5.516959 5.070737 6.545649 12.860903 5.664453 29 C 6.207329 5.543466 7.212755 13.939279 6.343553 30 C 5.943770 5.459940 6.686793 13.796031 6.248126 31 C 4.931895 4.901228 5.360136 12.569312 5.465820 32 H 2.097562 2.150169 6.317970 9.564703 1.080791 33 H 3.230396 2.144058 6.154369 12.243329 3.145152 34 H 3.198003 4.967332 1.952881 8.165274 4.324410 35 H 5.089132 6.144594 3.317532 10.940724 6.149937 36 H 6.896270 8.937467 3.344529 7.700268 8.193662 37 H 6.861412 9.070762 4.065382 5.629680 8.054662 38 H 8.040395 10.265442 5.831514 3.484193 9.062609 39 H 6.593096 8.630209 4.893833 3.489312 7.431959 40 H 5.103726 7.182386 2.528720 5.642978 6.180116 41 H 4.215591 4.531985 4.952704 10.747932 4.598499 42 H 7.154851 6.270298 8.285655 14.942878 7.170464 43 H 6.736188 6.136529 7.440090 14.699233 7.017252 44 H 3.260697 3.963288 4.084133 10.962291 4.120352 45 H 2.510910 4.179301 2.755025 9.206304 3.738937 46 H 5.626184 6.940564 3.005894 9.654595 6.647225 47 H 6.630826 7.919945 3.470581 10.541513 7.735751 48 H 6.094849 6.952460 4.187744 11.337945 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975924 2.527142 1.506716 2.481795 17 C 7.231250 4.806203 4.827132 3.916586 4.667185 18 C 6.671944 4.391129 4.280201 3.673765 4.351444 19 C 10.336876 8.958727 8.936014 8.923498 9.275029 20 C 7.371747 5.364800 5.292374 4.938437 5.488200 21 C 8.350937 6.398454 6.529374 6.144777 6.774793 22 C 9.221259 7.474585 7.595034 7.342053 7.890845 23 C 9.219792 7.666254 7.631691 7.541354 7.940118 24 C 8.340915 6.828337 6.606665 6.600965 6.881516 25 C 7.374090 5.634994 5.353988 5.240920 5.571471 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580503 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764997 4.657181 29 C 4.702323 5.073127 4.347236 5.118541 5.097987 30 C 4.384548 4.384826 3.844026 4.417015 4.640882 31 C 3.694735 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221410 6.626499 7.627086 33 H 1.080455 2.865656 3.583171 4.880840 5.917537 34 H 4.342233 2.648811 1.931196 2.502542 3.100606 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155245 5.767176 5.886478 4.952468 5.664037 37 H 8.594262 6.547957 6.815895 6.306823 7.048570 38 H 10.055296 8.333181 8.554528 8.271955 8.869211 39 H 8.587968 7.285962 6.949545 7.077629 7.224041 40 H 6.829198 5.151134 4.640641 4.617635 4.799047 41 H 3.990292 3.823665 2.730554 3.865591 3.818439 42 H 5.532898 6.119875 5.430001 6.168892 6.061745 43 H 5.036892 5.061327 4.689296 5.087905 5.351955 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216841 2.778460 2.167588 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306994 6.776827 27 C 4.879856 7.248542 6.572462 10.556399 7.393287 28 C 6.129544 8.535117 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559432 12.933104 9.559751 30 C 5.868212 8.213347 7.964284 12.739835 9.098861 31 C 4.528701 6.855400 6.612106 11.493208 7.768669 32 H 6.751821 7.928902 7.026116 8.816049 7.098783 33 H 5.744779 7.656047 7.228764 11.259709 8.076920 34 H 2.467275 4.218275 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821447 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304343 9.804178 6.939061 42 H 7.639337 10.053451 9.635281 13.952131 10.629982 43 H 6.507181 8.765590 8.657462 13.625003 9.866909 44 H 3.397386 5.168257 5.019740 9.875351 6.133302 45 H 2.561053 3.946406 3.543883 8.121149 4.481839 46 H 2.769888 4.797996 4.201688 8.595274 5.103365 47 H 2.685930 4.466474 4.389511 9.436555 5.581866 48 H 3.436698 5.699855 5.407991 10.257104 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082097 9.041509 7.941078 6.731904 27 C 8.716778 9.626866 9.388700 8.175432 7.089931 28 C 10.096946 11.008851 10.748983 9.515152 8.452063 29 C 10.847955 11.858888 11.725689 10.547459 9.403863 30 C 10.320650 11.430089 11.458563 10.375089 9.144397 31 C 8.965933 10.097695 10.184755 9.151935 7.891083 32 H 7.860091 8.297127 8.025967 7.273361 6.779046 33 H 9.084967 10.039354 10.092985 9.195280 8.148760 34 H 5.125499 6.013243 5.855762 4.742159 3.559098 35 H 6.797686 8.066533 8.396158 7.543699 6.170767 36 H 2.929156 4.245968 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281451 9.077274 8.707455 7.441530 6.456929 42 H 11.924989 12.925354 12.764089 11.565599 10.443201 43 H 11.041024 12.202603 12.315037 11.278537 10.015383 44 H 7.088287 8.241835 8.554295 7.783704 6.553554 45 H 5.413170 6.510385 6.809711 6.096545 4.911497 46 H 6.457083 7.444785 7.323665 6.168451 4.938071 47 H 6.777602 7.933581 8.086913 7.122871 5.810663 48 H 7.837592 8.941644 8.944135 7.835865 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647908 6.481410 7.248886 7.254957 33 H 3.143343 3.631247 4.037474 4.053783 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041554 4.089582 36 H 7.308630 8.323804 9.604950 10.027238 9.208450 37 H 8.336662 9.153047 10.518457 11.155143 10.503818 38 H 10.057355 10.647593 12.031170 12.851055 12.375854 39 H 8.167594 8.218653 9.506712 10.631993 10.600619 40 H 5.917599 6.159570 7.500027 8.501795 8.334683 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319370 3.650640 4.732859 5.439515 5.223029 47 H 4.010414 4.727005 5.639298 5.963909 5.412874 48 H 2.673588 3.195730 3.931863 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953893 4.925406 0.000000 35 H 2.823180 7.125533 4.807307 3.501509 0.000000 36 H 7.853491 8.734448 8.586604 5.257773 5.208230 37 H 9.127842 8.318726 9.264395 5.652910 6.806463 38 H 11.028356 9.047156 10.877887 7.035117 8.933796 39 H 9.452459 7.325364 9.465576 5.024981 8.083102 40 H 7.139352 6.424827 7.563102 2.775610 5.630857 41 H 3.363095 5.297705 4.176861 3.177367 4.518860 42 H 3.383894 8.033416 4.818163 6.932242 6.048319 43 H 2.131928 8.044220 4.130805 6.555810 4.557424 44 H 2.788375 5.156168 2.700326 3.637924 2.575058 45 H 4.093894 4.587229 3.794584 2.552578 3.023261 46 H 4.244818 7.389569 6.232597 2.674063 3.059627 47 H 4.434443 8.579522 6.846439 3.908776 2.518378 48 H 3.076381 7.890700 5.746277 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829098 10.120234 7.382055 5.480869 42 H 11.088652 12.237525 13.922618 11.609466 9.521022 43 H 9.711311 11.140008 13.116328 11.557252 9.248391 44 H 6.064017 7.097104 9.046806 8.298532 6.114138 45 H 4.854894 5.511918 7.326693 6.668255 4.602323 46 H 5.806265 6.889208 8.470001 6.394386 4.056877 47 H 5.354073 6.961455 8.863542 7.541204 5.151354 48 H 6.693220 8.111950 9.929913 8.103400 5.716832 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491631 6.394375 6.056848 4.763876 4.403372 47 H 4.895418 6.878314 5.991853 4.922465 4.823800 48 H 3.557340 5.139904 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939671567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000035 -0.000006 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3136 1658. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000394 -0.000000449 2 9 0.000000040 0.000000103 -0.000000026 3 9 0.000000594 0.000000857 0.000000371 4 8 0.000000126 0.000000208 0.000000084 5 7 -0.000000024 0.000000068 0.000000059 6 7 -0.000000389 0.000000239 0.000000694 7 7 -0.000000397 0.000000287 0.000000518 8 7 -0.000000047 -0.000000214 -0.000000387 9 7 -0.000000455 -0.000000465 -0.000000140 10 6 -0.000000192 0.000000094 0.000000829 11 6 -0.000000426 0.000000455 0.000000819 12 6 -0.000000114 -0.000000011 0.000000125 13 6 0.000000146 0.000000078 0.000000136 14 6 0.000000119 -0.000000080 -0.000000235 15 6 0.000000361 0.000000037 -0.000000409 16 6 0.000000036 -0.000000229 -0.000000216 17 6 -0.000000266 -0.000000390 -0.000000420 18 6 -0.000000147 -0.000000429 -0.000000447 19 6 -0.000000382 -0.000000433 -0.000000107 20 6 -0.000000182 -0.000000384 -0.000000286 21 6 -0.000000357 -0.000000631 -0.000000165 22 6 -0.000000420 -0.000000634 -0.000000290 23 6 -0.000000320 -0.000000428 -0.000000174 24 6 -0.000000139 -0.000000226 -0.000000071 25 6 0.000000037 -0.000000232 -0.000000235 26 6 0.000000234 0.000000298 0.000000112 27 6 0.000000358 0.000000524 0.000000218 28 6 0.000000485 0.000000686 0.000000225 29 6 0.000000439 0.000000617 0.000000260 30 6 0.000000358 0.000000427 0.000000134 31 6 0.000000339 0.000000270 -0.000000017 32 1 -0.000000340 0.000000264 0.000000865 33 1 -0.000000064 0.000000253 0.000000655 34 1 0.000000076 0.000000103 -0.000000029 35 1 0.000000114 -0.000000101 -0.000000231 36 1 -0.000000305 -0.000000686 -0.000000545 37 1 -0.000000480 -0.000000756 -0.000000371 38 1 -0.000000577 -0.000000782 -0.000000311 39 1 -0.000000047 -0.000000101 -0.000000080 40 1 0.000000046 -0.000000068 -0.000000146 41 1 0.000000380 0.000000535 0.000000250 42 1 0.000000579 0.000000763 0.000000301 43 1 0.000000343 0.000000400 0.000000113 44 1 -0.000000105 -0.000000076 0.000000185 45 1 -0.000000248 -0.000000122 0.000000087 46 1 0.000000414 0.000000148 -0.000000343 47 1 0.000000424 -0.000000026 -0.000000567 48 1 0.000000481 0.000000183 -0.000000342 ------------------------------------------------------------------- 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 0.000000250 RMS 0.000000061 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= 3.18D-12 DEPred=-8.58D-12 R=-3.71D-01 Trust test=-3.71D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.89274164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21163 0.78837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 -0.00000 1.91613 A20 1.89773 0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 0.00000 1.94605 A28 1.93346 0.00000 -0.00000 0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 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=-2.190479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928253 6.666796 2 9 0 -2.010742 10.807680 2.820758 3 9 0 2.349018 9.406355 -0.071948 4 8 0 1.087313 8.425774 4.448299 5 7 0 1.127531 11.186779 5.096720 6 7 0 2.119166 10.907679 5.972498 7 7 0 2.735333 12.582001 4.589403 8 7 0 -0.487347 7.382554 6.488942 9 7 0 3.761466 4.252718 11.999756 10 6 0 3.055882 11.767509 5.628252 11 6 0 1.517476 12.184095 4.282640 12 6 0 -0.104803 10.428552 5.106726 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346833 8.332256 4.367486 15 6 0 -1.354423 7.107843 3.441629 16 6 0 -1.471172 7.876925 5.798362 17 6 0 -2.190564 7.235637 8.031526 18 6 0 -0.870980 7.018647 7.765212 19 6 0 2.981970 4.723795 11.286249 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112481 6.380332 10.061754 22 6 0 0.818381 5.817805 10.916926 23 6 0 2.013413 5.306412 10.402802 24 6 0 2.264316 5.366694 9.029862 25 6 0 1.324681 5.928398 8.182154 26 6 0 0.058723 9.653788 2.719805 27 6 0 1.168861 9.310348 1.952776 28 6 0 1.266860 9.753454 0.645389 29 6 0 0.295527 10.538312 0.050609 30 6 0 -0.817124 10.888804 0.804694 31 6 0 -0.912045 10.444209 2.109790 32 1 0 4.002404 11.814558 6.147860 33 1 0 0.888628 12.583478 3.500063 34 1 0 0.945321 8.005934 5.317358 35 1 0 -2.208102 8.961266 4.132526 36 1 0 -2.740509 7.011538 8.932605 37 1 0 -1.024858 6.794583 10.475513 38 1 0 0.629610 5.779419 11.983390 39 1 0 3.192179 4.971453 8.633061 40 1 0 1.514430 5.970845 7.116922 41 1 0 1.950855 8.701015 2.384541 42 1 0 0.412445 10.864225 -0.975669 43 1 0 -1.611961 11.500800 0.395483 44 1 0 -0.927138 11.085601 4.823355 45 1 0 -0.254336 10.104960 6.136241 46 1 0 -0.464711 6.500676 3.615416 47 1 0 -2.238547 6.494280 3.627270 48 1 0 -1.365818 7.414827 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900080 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468534 3.895186 5.601524 2.836409 0.000000 6 N 5.941242 5.196114 6.232346 3.089945 1.352118 7 N 7.652992 5.366707 5.653508 4.473266 2.188389 8 N 2.551933 5.244787 7.428729 2.780663 4.360991 9 N 9.344259 12.670434 13.201554 9.032717 10.132656 10 C 7.223346 5.871453 6.210232 4.053979 2.082861 11 C 6.630902 4.059549 5.231609 3.786485 1.345149 12 C 4.113032 3.000331 5.821064 2.421939 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847409 15 C 3.701010 3.808547 5.598559 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266226 17 C 1.719250 6.320121 9.538664 5.000042 5.935854 18 C 2.540900 6.332729 8.802876 4.100833 5.337436 19 C 8.190256 11.558779 12.301855 8.003245 9.138894 20 C 3.985957 7.618191 9.510002 4.777722 6.036211 21 C 4.702077 8.696944 10.858532 6.093785 7.020764 22 C 6.074454 9.922234 11.660870 6.979753 7.924409 23 C 6.760553 10.195350 11.253557 6.785586 7.969818 24 C 6.291628 9.296957 9.958362 5.633295 7.115846 25 C 4.977301 7.979787 9.015301 4.498322 6.099946 26 C 5.268112 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827867 3.614576 2.348014 4.942613 5.155189 30 C 6.912365 2.344316 3.604249 4.792625 4.721436 31 C 5.598892 1.358205 4.058528 3.679693 3.692293 32 H 8.002592 6.945598 6.871619 4.782272 3.124724 33 H 6.827770 3.467169 4.998611 4.269091 2.134750 34 H 4.145758 4.777144 5.742488 0.975546 3.193689 35 H 2.841846 2.273529 6.216353 3.353538 4.124199 36 H 2.455347 7.231730 10.616986 6.063108 6.863554 37 H 4.426093 8.698976 11.377756 6.591613 7.270184 38 H 6.772662 10.780014 12.705991 7.999392 8.770045 39 H 7.115434 9.742423 9.805940 5.820225 7.443034 40 H 4.917232 7.367417 8.011187 3.651116 5.606859 41 H 6.571764 4.508057 2.586576 2.254010 3.769987 42 H 8.859714 4.504208 2.586969 5.985058 6.122850 43 H 7.344885 2.553704 4.504946 5.759096 5.450234 44 H 4.190031 2.293868 6.125117 3.357583 2.075242 45 H 3.523574 3.817225 6.768095 2.732917 2.039728 46 H 4.200587 4.644565 5.473271 2.609305 5.166145 47 H 3.440311 4.394062 6.573443 3.932697 5.958969 48 H 4.593694 3.479809 4.883602 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414423 6.405324 0.000000 9 N 9.127622 11.195679 7.630030 0.000000 10 C 1.317289 1.358439 5.702902 9.877550 0.000000 11 C 2.201565 1.317425 5.651716 11.291418 2.085883 12 C 2.434166 3.601575 3.366744 10.030096 3.471992 13 C 3.305457 4.411155 2.973659 10.014690 4.294754 14 C 4.606736 5.896920 2.478149 10.049323 5.724892 15 C 5.736713 6.928917 3.180157 10.371383 6.778244 16 C 4.701735 6.426041 1.299697 8.886656 5.971582 17 C 6.024721 8.043400 2.302628 7.750569 7.337492 18 C 5.222966 7.351338 1.381473 6.858664 6.522157 19 C 8.198830 10.327632 6.489940 1.156987 9.035060 20 C 5.596432 7.832381 2.467080 5.385032 6.807961 21 C 6.496086 8.747421 3.729606 4.825977 7.662646 22 C 7.214307 9.458679 4.874465 3.504821 8.268945 23 C 7.142336 9.340823 5.087481 2.591568 8.101163 24 C 6.330170 8.485292 4.253424 3.507516 7.291636 25 C 5.505182 7.692089 2.874888 4.829069 6.604142 26 C 4.049405 4.385666 4.434308 11.357788 4.680795 27 C 4.428624 4.484345 5.199636 11.543094 4.807037 28 C 5.516952 5.070733 6.545649 12.860902 5.664445 29 C 6.207323 5.543461 7.212755 13.939280 6.343546 30 C 5.943766 5.459935 6.686794 13.796033 6.248120 31 C 4.931892 4.901225 5.360137 12.569315 5.465816 32 H 2.097562 2.150169 6.317979 9.564735 1.080791 33 H 3.230396 2.144058 6.154374 12.243347 3.145152 34 H 3.198006 4.967338 1.952883 8.165276 4.324415 35 H 5.089132 6.144592 3.317532 10.940725 6.149936 36 H 6.896273 8.937467 3.344529 7.700271 8.193665 37 H 6.861457 9.070807 4.065388 5.629679 8.054711 38 H 8.040438 10.265488 5.831518 3.484193 9.062659 39 H 6.593082 8.630198 4.893830 3.489312 7.431946 40 H 5.103699 7.182363 2.528714 5.642978 6.180091 41 H 4.215582 4.531983 4.952704 10.747931 4.598492 42 H 7.154845 6.270293 8.285655 14.942878 7.170456 43 H 6.736185 6.136524 7.440091 14.699237 7.017247 44 H 3.260698 3.963287 4.084135 10.962300 4.120353 45 H 2.510912 4.179302 2.755030 9.206313 3.738938 46 H 5.626183 6.940565 3.005890 9.654586 6.647225 47 H 6.630826 7.919945 3.470576 10.541503 7.735751 48 H 6.094848 6.952461 4.187742 11.337939 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800847 2.546285 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231249 4.806201 4.827131 3.916586 4.667185 18 C 6.671949 4.391131 4.280202 3.673765 4.351441 19 C 10.336894 8.958735 8.936017 8.923498 9.275023 20 C 7.371757 5.364805 5.292376 4.938437 5.488196 21 C 8.350964 6.398473 6.529384 6.144780 6.774788 22 C 9.221288 7.474603 7.595043 7.342056 7.890839 23 C 9.219808 7.666262 7.631694 7.541354 7.940113 24 C 8.340914 6.828333 6.606660 6.600962 6.881512 25 C 7.374085 5.634986 5.353981 5.240917 5.571468 26 C 3.312532 2.514834 1.525451 2.537102 2.999975 27 C 3.715941 3.580502 2.535355 3.621630 3.665334 28 C 4.381828 4.716009 3.805715 4.764998 4.657182 29 C 4.702323 5.073128 4.347236 5.118541 5.097987 30 C 4.384546 4.384827 3.844026 4.417015 4.640882 31 C 3.694733 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583174 4.880840 5.917540 34 H 4.342239 2.648812 1.931196 2.502542 3.100605 35 H 4.928397 2.743330 2.164446 1.092082 2.154363 36 H 8.155242 5.767173 5.886477 4.952468 5.664037 37 H 8.594300 6.547985 6.815912 6.306830 7.048565 38 H 10.055334 8.333206 8.554541 8.271959 8.869204 39 H 8.587957 7.285950 6.949535 7.077624 7.224037 40 H 6.829176 5.151112 4.640624 4.617628 4.799047 41 H 3.990294 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119875 5.430001 6.168892 6.061745 43 H 5.036889 5.061329 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183941 2.822210 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177779 46 H 6.056031 4.216841 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879857 7.248542 6.572462 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770884 29 C 6.575779 8.987956 8.559433 12.933105 9.559751 30 C 5.868212 8.213347 7.964285 12.739837 9.098863 31 C 4.528701 6.855400 6.612107 11.493211 7.768671 32 H 6.751824 7.928907 7.026127 8.816079 7.098800 33 H 5.744778 7.656043 7.228767 11.259725 8.076928 34 H 2.467275 4.218275 3.204009 7.109714 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870460 4.631784 2.673000 3.401125 40 H 3.779624 4.020346 2.684837 4.592614 2.146828 41 H 4.903424 7.154518 6.304343 9.804177 6.939060 42 H 7.639337 10.053451 9.635282 13.952132 10.629982 43 H 6.507180 8.765589 8.657463 13.625006 9.866911 44 H 3.397383 5.168252 5.019740 9.875359 6.133306 45 H 2.561053 3.946404 3.543886 8.121157 4.481845 46 H 2.769888 4.797996 4.201685 8.595266 5.103360 47 H 2.685929 4.466473 4.389507 9.436545 5.581859 48 H 3.436698 5.699855 5.407989 10.257099 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082105 9.041511 7.941072 6.731897 27 C 8.716786 9.626872 9.388700 8.175424 7.089923 28 C 10.096954 11.008858 10.748983 9.515144 8.452054 29 C 10.847963 11.858896 11.725690 10.547452 9.403855 30 C 10.320659 11.430098 11.458565 10.375083 9.144390 31 C 8.965943 10.097705 10.184758 9.151930 7.891077 32 H 7.860131 8.297170 8.025994 7.273364 6.779044 33 H 9.084990 10.039379 10.092999 9.195280 8.148755 34 H 5.125507 6.013251 5.855764 4.742153 3.559090 35 H 6.797690 8.066537 8.396159 7.543697 6.170763 36 H 2.929152 4.245965 5.260104 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281457 9.077279 8.707453 7.441521 6.456920 42 H 11.924997 12.925361 12.764089 11.565592 10.443193 43 H 11.041034 12.202613 12.315040 11.278532 10.015377 44 H 7.088304 8.241852 8.554302 7.783699 6.553546 45 H 5.413191 6.510405 6.809720 6.096541 4.911489 46 H 6.457076 7.444776 7.323658 6.168446 4.938068 47 H 6.777591 7.933569 8.086905 7.122867 5.810661 48 H 7.837588 8.941639 8.944130 7.835861 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481400 7.248876 7.254950 33 H 3.143347 3.631254 4.037482 4.053789 3.611997 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027238 9.208449 37 H 8.336679 9.153061 10.518471 11.155158 10.503835 38 H 10.057368 10.647604 12.031181 12.851068 12.375868 39 H 8.167583 8.218639 9.506697 10.631980 10.600608 40 H 5.917583 6.159553 7.500011 8.501779 8.334668 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460289 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650641 4.732860 5.439514 5.223028 47 H 4.010415 4.727007 5.639300 5.963911 5.412875 48 H 2.673590 3.195734 3.931866 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953898 4.925412 0.000000 35 H 2.823180 7.125533 4.807304 3.501508 0.000000 36 H 7.853490 8.734453 8.586598 5.257772 5.208229 37 H 9.127860 8.318779 9.264429 5.652923 6.806472 38 H 11.028370 9.047212 10.877921 7.035128 8.933802 39 H 9.452448 7.325351 9.465566 5.024971 8.083097 40 H 7.139337 6.424802 7.563083 2.775590 5.630850 41 H 3.363095 5.297696 4.176869 3.177366 4.518861 42 H 3.383894 8.033405 4.818169 6.932242 6.048320 43 H 2.131928 8.044214 4.130805 6.555809 4.557424 44 H 2.788378 5.156169 2.700324 3.637924 2.575056 45 H 4.093896 4.587231 3.794583 2.552578 3.023262 46 H 4.244817 7.389569 6.232601 2.674061 3.059627 47 H 4.434444 8.579522 6.846440 3.908774 2.518378 48 H 3.076382 7.890699 5.746281 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829110 10.120243 7.382041 5.480850 42 H 11.088652 12.237541 13.922630 11.609452 9.521006 43 H 9.711310 11.140026 13.116342 11.557241 9.248376 44 H 6.064011 7.097132 9.046830 8.298520 6.114118 45 H 4.854891 5.511949 7.326719 6.668243 4.602301 46 H 5.806267 6.889201 8.469991 6.394383 4.056878 47 H 5.354073 6.961441 8.863527 7.541203 5.151358 48 H 6.693220 8.111947 9.929907 8.103396 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491633 6.394374 6.056847 4.763874 4.403372 47 H 4.895421 6.878316 5.991853 4.922463 4.823800 48 H 3.557344 5.139905 4.555419 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937688379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000024 -0.000000 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3434. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2413 2235. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000092 -0.000000472 -0.000000483 2 9 0.000000138 0.000000086 0.000000000 3 9 0.000000564 0.000000858 0.000000381 4 8 0.000000097 0.000000197 0.000000079 5 7 -0.000000074 -0.000000173 0.000000361 6 7 -0.000000405 0.000000300 0.000000640 7 7 -0.000000212 0.000000237 0.000000747 8 7 0.000000099 -0.000000205 -0.000000079 9 7 -0.000000375 -0.000000450 -0.000000050 10 6 -0.000000382 0.000000180 0.000000610 11 6 -0.000000139 0.000000549 0.000000704 12 6 -0.000000161 -0.000000029 0.000000177 13 6 0.000000165 0.000000116 0.000000003 14 6 0.000000127 -0.000000080 -0.000000266 15 6 0.000000448 0.000000072 -0.000000391 16 6 -0.000000063 -0.000000161 -0.000000343 17 6 -0.000000131 -0.000000594 -0.000000457 18 6 -0.000000166 -0.000000378 -0.000000357 19 6 -0.000000361 -0.000000478 -0.000000112 20 6 -0.000000200 -0.000000416 -0.000000249 21 6 -0.000000371 -0.000000512 -0.000000434 22 6 -0.000000433 -0.000000552 -0.000000208 23 6 -0.000000323 -0.000000404 -0.000000199 24 6 -0.000000128 -0.000000276 -0.000000208 25 6 -0.000000229 -0.000000242 -0.000000152 26 6 0.000000220 0.000000296 0.000000115 27 6 0.000000344 0.000000510 0.000000181 28 6 0.000000550 0.000000626 0.000000213 29 6 0.000000474 0.000000650 0.000000265 30 6 0.000000356 0.000000466 0.000000095 31 6 0.000000189 0.000000268 0.000000120 32 1 -0.000000409 0.000000254 0.000000844 33 1 -0.000000185 0.000000274 0.000000513 34 1 0.000000044 0.000000067 0.000000046 35 1 0.000000126 -0.000000080 -0.000000274 36 1 -0.000000284 -0.000000716 -0.000000577 37 1 -0.000000434 -0.000000696 -0.000000379 38 1 -0.000000520 -0.000000715 -0.000000273 39 1 -0.000000076 -0.000000152 -0.000000060 40 1 0.000000013 -0.000000131 -0.000000157 41 1 0.000000365 0.000000504 0.000000214 42 1 0.000000582 0.000000779 0.000000279 43 1 0.000000359 0.000000427 0.000000106 44 1 -0.000000156 -0.000000023 0.000000138 45 1 -0.000000214 -0.000000130 0.000000105 46 1 0.000000394 0.000000145 -0.000000345 47 1 0.000000392 -0.000000026 -0.000000555 48 1 0.000000480 0.000000229 -0.000000331 ------------------------------------------------------------------- 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 0.000000310 RMS 0.000000061 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= 4.46D-11 DEPred=-2.19D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.08872074D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42210 0.57790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.204807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973891 7.928272 6.666802 2 9 0 -2.010745 10.807669 2.820753 3 9 0 2.349027 9.406364 -0.071944 4 8 0 1.087318 8.425781 4.448303 5 7 0 1.127522 11.186789 5.096717 6 7 0 2.119157 10.907698 5.972497 7 7 0 2.735314 12.582024 4.589402 8 7 0 -0.487343 7.382550 6.488942 9 7 0 3.761454 4.252684 11.999750 10 6 0 3.055868 11.767533 5.628251 11 6 0 1.517459 12.184112 4.282640 12 6 0 -0.104808 10.428555 5.106723 13 6 0 -0.056362 9.192573 4.169300 14 6 0 -1.346827 8.332252 4.367486 15 6 0 -1.354409 7.107836 3.441633 16 6 0 -1.471166 7.876927 5.798363 17 6 0 -2.190556 7.235655 8.031533 18 6 0 -0.870975 7.018652 7.765215 19 6 0 2.981961 4.723767 11.286245 20 6 0 0.123614 6.437370 8.684357 21 6 0 -0.112466 6.380355 10.061758 22 6 0 0.818391 5.817820 10.916929 23 6 0 2.013407 5.306394 10.402799 24 6 0 2.264299 5.366652 9.029856 25 6 0 1.324667 5.928364 8.182150 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168867 9.310353 1.952779 28 6 0 1.266866 9.753457 0.645390 29 6 0 0.295530 10.538308 0.050608 30 6 0 -0.817125 10.888795 0.804690 31 6 0 -0.912046 10.444202 2.109786 32 1 0 4.002389 11.814588 6.147859 33 1 0 0.888608 12.583491 3.500064 34 1 0 0.945325 8.005939 5.317361 35 1 0 -2.208098 8.961257 4.132521 36 1 0 -2.740499 7.011564 8.932614 37 1 0 -1.024831 6.794632 10.475520 38 1 0 0.629631 5.779452 11.983395 39 1 0 3.192149 4.971386 8.633052 40 1 0 1.514406 5.970793 7.116915 41 1 0 1.950864 8.701025 2.384545 42 1 0 0.412447 10.864221 -0.975670 43 1 0 -1.611965 11.500786 0.395476 44 1 0 -0.927146 11.085599 4.823351 45 1 0 -0.254339 10.104964 6.136240 46 1 0 -0.464696 6.500672 3.615425 47 1 0 -2.238533 6.494271 3.627271 48 1 0 -1.365801 7.414818 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900069 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654317 4.233238 4.794381 0.000000 5 N 5.468518 3.895185 5.601522 2.836410 0.000000 6 N 5.941227 5.196113 6.232344 3.089947 1.352118 7 N 7.652975 5.366707 5.653511 4.473272 2.188389 8 N 2.551934 5.244788 7.428731 2.780664 4.360999 9 N 9.344257 12.670442 13.201559 9.032723 10.132684 10 C 7.223331 5.871453 6.210230 4.053982 2.082861 11 C 6.630885 4.059549 5.231615 3.786492 1.345149 12 C 4.113016 3.000331 5.821063 2.421938 1.446947 13 C 4.043260 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437282 3.847410 15 C 3.701021 3.808547 5.598562 2.951676 5.053429 16 C 1.736377 4.212666 7.168930 2.944443 4.266225 17 C 1.719250 6.320114 9.538665 5.000039 5.935844 18 C 2.540900 6.332727 8.802877 4.100832 5.337437 19 C 8.190255 11.558786 12.301861 8.003251 9.138920 20 C 3.985957 7.618192 9.510004 4.777724 6.036221 21 C 4.702077 8.696938 10.858527 6.093778 7.020756 22 C 6.074454 9.922231 11.660867 6.979749 7.924409 23 C 6.760552 10.195355 11.253561 6.785590 7.969840 24 C 6.291626 9.296969 9.958374 5.633310 7.115886 25 C 4.977299 7.979797 9.015312 4.498337 6.099983 26 C 5.268108 2.371569 3.619470 2.356631 3.023595 27 C 6.426088 3.620120 2.345527 2.648917 3.661567 28 C 7.587669 4.072628 1.343918 4.032011 4.678479 29 C 7.827863 3.614576 2.348014 4.942614 5.155187 30 C 6.912358 2.344316 3.604249 4.792626 4.721435 31 C 5.598884 1.358205 4.058528 3.679693 3.692293 32 H 8.002577 6.945597 6.871616 4.782275 3.124723 33 H 6.827752 3.467169 4.998619 4.269098 2.134750 34 H 4.145754 4.777143 5.742489 0.975546 3.193695 35 H 2.841844 2.273526 6.216352 3.353538 4.124200 36 H 2.455347 7.231722 10.616987 6.063105 6.863541 37 H 4.426094 8.698963 11.377744 6.591598 7.270158 38 H 6.772662 10.780008 12.705983 7.999384 8.770036 39 H 7.115432 9.742440 9.805960 5.820248 7.443090 40 H 4.917229 7.367433 8.011207 3.651145 5.606915 41 H 6.571764 4.508056 2.586576 2.254012 3.769985 42 H 8.859711 4.504208 2.586969 5.985059 6.122848 43 H 7.344878 2.553704 4.504946 5.759096 5.450234 44 H 4.190011 2.293869 6.125117 3.357583 2.075242 45 H 3.523557 3.817225 6.768094 2.732916 2.039728 46 H 4.200596 4.644566 5.473278 2.609306 5.166147 47 H 3.440329 4.394059 6.573445 3.932697 5.958969 48 H 4.593703 3.479810 4.883603 3.355283 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405334 0.000000 9 N 9.127658 11.195719 7.630030 0.000000 10 C 1.317288 1.358439 5.702912 9.877592 0.000000 11 C 2.201566 1.317425 5.651725 11.291451 2.085883 12 C 2.434166 3.601575 3.366750 10.030114 3.471991 13 C 3.305458 4.411158 2.973662 10.014698 4.294756 14 C 4.606738 5.896922 2.478149 10.049322 5.724894 15 C 5.736714 6.928921 3.180151 10.371370 6.778246 16 C 4.701736 6.426041 1.299698 8.886656 5.971582 17 C 6.024712 8.043390 2.302629 7.750567 7.337482 18 C 5.222969 7.351341 1.381473 6.858664 6.522161 19 C 8.198862 10.327669 6.489940 1.156987 9.035098 20 C 5.596445 7.832394 2.467079 5.385032 6.807975 21 C 6.496079 8.747413 3.729604 4.825977 7.662638 22 C 7.214309 9.458681 4.874464 3.504821 8.268948 23 C 7.142364 9.340853 5.087481 2.591568 8.101195 24 C 6.330221 8.485345 4.253425 3.507516 7.291692 25 C 5.505228 7.692135 2.874890 4.829069 6.604191 26 C 4.049404 4.385669 4.434310 11.357795 4.680795 27 C 4.428623 4.484348 5.199638 11.543100 4.807037 28 C 5.516950 5.070736 6.545651 12.860908 5.664444 29 C 6.207321 5.543463 7.212756 13.939287 6.343545 30 C 5.943765 5.459936 6.686795 13.796041 6.248120 31 C 4.931891 4.901226 5.360138 12.569323 5.465815 32 H 2.097562 2.150169 6.317990 9.564783 1.080791 33 H 3.230396 2.144058 6.154382 12.243376 3.145152 34 H 3.198013 4.967348 1.952884 8.165282 4.324423 35 H 5.089133 6.144593 3.317533 10.940727 6.149937 36 H 6.896261 8.937452 3.344529 7.700268 8.193652 37 H 6.861428 9.070776 4.065384 5.629680 8.054680 38 H 8.040428 10.265477 5.831516 3.484193 9.062649 39 H 6.593153 8.630274 4.893832 3.489312 7.432027 40 H 5.103768 7.182431 2.528717 5.642978 6.180163 41 H 4.215581 4.531987 4.952706 10.747937 4.598492 42 H 7.154843 6.270295 8.285656 14.942885 7.170455 43 H 6.736185 6.136524 7.440091 14.699244 7.017246 44 H 3.260698 3.963286 4.084139 10.962318 4.120352 45 H 2.510911 4.179301 2.755037 9.206331 3.738938 46 H 5.626186 6.940572 3.005881 9.654569 6.647230 47 H 6.630828 7.919948 3.470571 10.541487 7.735754 48 H 6.094847 6.952462 4.187736 11.337926 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457210 2.975921 2.527141 1.506716 2.481796 17 C 7.231238 4.806191 4.827127 3.916586 4.667190 18 C 6.671950 4.391130 4.280202 3.673764 4.351439 19 C 10.336924 8.958752 8.936024 8.923497 9.275011 20 C 7.371767 5.364811 5.292378 4.938436 5.488190 21 C 8.350956 6.398465 6.529378 6.144778 6.774785 22 C 9.221289 7.474601 7.595041 7.342053 7.890834 23 C 9.219833 7.666276 7.631700 7.541353 7.940102 24 C 8.340959 6.828360 6.606674 6.600963 6.881497 25 C 7.374125 5.635012 5.353995 5.240918 5.571454 26 C 3.312537 2.514833 1.525451 2.537102 2.999976 27 C 3.715947 3.580501 2.535355 3.621631 3.665336 28 C 4.381834 4.716009 3.805715 4.764999 4.657185 29 C 4.702327 5.073127 4.347236 5.118541 5.097989 30 C 4.384549 4.384827 3.844026 4.417014 4.640883 31 C 3.694736 3.103789 2.557414 3.121950 3.619508 32 H 3.128973 4.458040 5.221410 6.626501 7.627088 33 H 1.080455 2.865655 3.583178 4.880842 5.917545 34 H 4.342248 2.648814 1.931197 2.502540 3.100600 35 H 4.928398 2.743331 2.164447 1.092082 2.154363 36 H 8.155227 5.767161 5.886472 4.952468 5.664044 37 H 8.594271 6.547963 6.815898 6.306825 7.048566 38 H 10.055324 8.333197 8.554534 8.271956 8.869201 39 H 8.588021 7.285988 6.949556 7.077626 7.224019 40 H 6.829236 5.151152 4.640648 4.617630 4.799028 41 H 3.990301 3.823663 2.730554 3.865594 3.818444 42 H 5.532901 6.119875 5.430001 6.168892 6.061747 43 H 5.036891 5.061329 4.689296 5.087904 5.351954 44 H 2.734080 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056039 4.216842 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254685 5.767534 10.307003 6.776830 27 C 4.879857 7.248541 6.572462 10.556404 7.393289 28 C 6.129545 8.535116 7.920948 11.893995 8.770886 29 C 6.575778 8.987954 8.559432 12.933111 9.559753 30 C 5.868211 8.213343 7.964284 12.739844 9.098864 31 C 4.528699 6.855395 6.612106 11.493218 7.768672 32 H 6.751825 7.928898 7.026131 8.816123 7.098816 33 H 5.744777 7.656031 7.228767 11.259751 8.076937 34 H 2.467273 4.218272 3.204008 7.109720 3.804244 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821449 2.743445 2.723896 4.582591 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.672999 3.401125 40 H 3.779626 4.020342 2.684836 4.592614 2.146828 41 H 4.903426 7.154519 6.304344 9.804183 6.939063 42 H 7.639336 10.053448 9.635281 13.952138 10.629984 43 H 6.507178 8.765584 8.657461 13.625013 9.866912 44 H 3.397379 5.168240 5.019739 9.875375 6.133310 45 H 2.561051 3.946392 3.543885 8.121175 4.481852 46 H 2.769888 4.798000 4.201681 8.595250 5.103351 47 H 2.685932 4.466483 4.389506 9.436531 5.581854 48 H 3.436698 5.699860 5.407987 10.257086 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040457 9.082103 9.041516 7.941085 6.731909 27 C 8.716780 9.626869 9.388705 8.175437 7.089935 28 C 10.096948 11.008854 10.748987 9.515156 8.452066 29 C 10.847958 11.858893 11.725694 10.547463 9.403865 30 C 10.320654 11.430096 11.458570 10.375095 9.144401 31 C 8.965938 10.097702 10.184763 9.151942 7.891088 32 H 7.860123 8.297174 8.026030 7.273427 6.779098 33 H 9.084981 10.039379 10.093021 9.195319 8.148790 34 H 5.125500 6.013247 5.855768 4.742167 3.559105 35 H 6.797689 8.066537 8.396161 7.543700 6.170766 36 H 2.929154 4.245966 5.260102 5.269079 4.273417 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077276 8.707458 7.441535 6.456933 42 H 11.924992 12.925358 12.764094 11.565603 10.443203 43 H 11.041029 12.202611 12.315045 11.278543 10.015387 44 H 7.088296 8.241850 8.554315 7.783724 6.553569 45 H 5.413183 6.510403 6.809734 6.096569 4.911517 46 H 6.457071 7.444768 7.323643 6.168426 4.938050 47 H 6.777593 7.933567 8.086892 7.122847 5.810642 48 H 7.837584 8.941633 8.944119 7.835846 6.553242 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481398 7.248874 7.254948 33 H 3.143353 3.631262 4.037490 4.053796 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089581 36 H 7.308626 8.323802 9.604949 10.027235 9.208444 37 H 8.336665 9.153048 10.518459 11.155145 10.503822 38 H 10.057361 10.647596 12.031174 12.851061 12.375861 39 H 8.167602 8.218660 9.506717 10.631998 10.600626 40 H 5.917604 6.159575 7.500030 8.501797 8.334685 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024982 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319374 3.650647 4.732866 5.439519 5.223032 47 H 4.010416 4.727009 5.639302 5.963911 5.412874 48 H 2.673590 3.195734 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953906 4.925421 0.000000 35 H 2.823178 7.125534 4.807304 3.501507 0.000000 36 H 7.853485 8.734440 8.586582 5.257769 5.208229 37 H 9.127847 8.318747 9.264401 5.652910 6.806469 38 H 11.028364 9.047201 10.877910 7.035120 8.933801 39 H 9.452467 7.325442 9.465623 5.024992 8.083101 40 H 7.139355 6.424879 7.563135 2.775620 5.630854 41 H 3.363095 5.297694 4.176878 3.177367 4.518861 42 H 3.383894 8.033403 4.818175 6.932242 6.048318 43 H 2.131928 8.044213 4.130808 6.555809 4.557421 44 H 2.788378 5.156168 2.700321 3.637926 2.575056 45 H 4.093896 4.587231 3.794581 2.552580 3.023265 46 H 4.244820 7.389573 6.232610 2.674056 3.059627 47 H 4.434442 8.579525 6.846443 3.908771 2.518377 48 H 3.076382 7.890698 5.746285 3.772772 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741749 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829098 10.120235 7.382062 5.480875 42 H 11.088649 12.237528 13.922623 11.609470 9.521024 43 H 9.711305 11.140013 13.116336 11.557259 9.248392 44 H 6.063997 7.097109 9.046822 8.298556 6.114152 45 H 4.854877 5.511925 7.326711 6.668282 4.602343 46 H 5.806272 6.889200 8.469985 6.394359 4.056853 47 H 5.354085 6.961451 8.863529 7.541176 5.151329 48 H 6.693226 8.111947 9.929903 8.103378 5.716813 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499715 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491640 6.394380 6.056850 4.763875 4.403372 47 H 4.895424 6.878315 5.991851 4.922462 4.823801 48 H 3.557344 5.139906 4.555420 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933406683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000001 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3631 725. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000147 -0.000000507 -0.000000515 2 9 0.000000126 0.000000115 -0.000000041 3 9 0.000000671 0.000000806 0.000000290 4 8 0.000000188 0.000000163 0.000000104 5 7 -0.000000408 0.000000532 0.000000676 6 7 -0.000000235 -0.000000090 0.000000105 7 7 -0.000000159 0.000000538 0.000000866 8 7 -0.000000190 -0.000000060 -0.000000430 9 7 -0.000000429 -0.000000423 -0.000000091 10 6 -0.000000255 0.000000286 0.000000930 11 6 -0.000000355 -0.000000427 0.000000419 12 6 -0.000000038 0.000000130 0.000000201 13 6 -0.000000052 0.000000168 0.000000023 14 6 0.000000201 0.000000104 -0.000000177 15 6 0.000000306 0.000000098 -0.000000343 16 6 0.000000215 -0.000000315 -0.000000207 17 6 -0.000000320 -0.000000580 -0.000000499 18 6 -0.000000093 -0.000000357 -0.000000322 19 6 -0.000000451 -0.000000380 -0.000000230 20 6 -0.000000220 -0.000000412 -0.000000280 21 6 -0.000000365 -0.000000707 -0.000000140 22 6 -0.000000341 -0.000000678 -0.000000343 23 6 -0.000000288 -0.000000447 -0.000000143 24 6 -0.000000167 -0.000000204 0.000000024 25 6 0.000000078 -0.000000240 -0.000000223 26 6 0.000000265 0.000000296 0.000000055 27 6 0.000000329 0.000000451 0.000000242 28 6 0.000000375 0.000000689 0.000000357 29 6 0.000000517 0.000000641 0.000000179 30 6 0.000000343 0.000000446 0.000000234 31 6 0.000000288 0.000000277 0.000000048 32 1 -0.000000369 0.000000281 0.000000838 33 1 -0.000000094 0.000000332 0.000000538 34 1 0.000000103 0.000000076 -0.000000025 35 1 0.000000127 -0.000000083 -0.000000258 36 1 -0.000000304 -0.000000711 -0.000000546 37 1 -0.000000494 -0.000000763 -0.000000371 38 1 -0.000000584 -0.000000773 -0.000000322 39 1 -0.000000052 -0.000000033 -0.000000071 40 1 0.000000054 -0.000000038 -0.000000161 41 1 0.000000348 0.000000512 0.000000209 42 1 0.000000579 0.000000777 0.000000288 43 1 0.000000348 0.000000438 0.000000123 44 1 -0.000000174 -0.000000079 0.000000162 45 1 -0.000000252 -0.000000151 0.000000084 46 1 0.000000442 0.000000145 -0.000000336 47 1 0.000000443 -0.000000024 -0.000000567 48 1 0.000000488 0.000000184 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 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 0.000000547 RMS 0.000000110 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.18D-11 DEPred=-2.20D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.17678043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45404 0.54596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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3.13956 D97 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 -0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.298293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973909 7.928226 6.666784 2 9 0 -2.010740 10.807690 2.820765 3 9 0 2.349009 9.406356 -0.071953 4 8 0 1.087308 8.425767 4.448294 5 7 0 1.127536 11.186766 5.096728 6 7 0 2.119165 10.907661 5.972510 7 7 0 2.735350 12.581978 4.589416 8 7 0 -0.487350 7.382553 6.488938 9 7 0 3.761478 4.252760 11.999764 10 6 0 3.055888 11.767485 5.628268 11 6 0 1.517492 12.184079 4.282648 12 6 0 -0.104802 10.428546 5.106728 13 6 0 -0.056367 9.192569 4.169299 14 6 0 -1.346838 8.332255 4.367482 15 6 0 -1.354432 7.107846 3.441620 16 6 0 -1.471176 7.876917 5.798356 17 6 0 -2.190571 7.235612 8.031515 18 6 0 -0.870984 7.018638 7.765206 19 6 0 2.981980 4.723827 11.286255 20 6 0 0.123611 6.437372 8.684352 21 6 0 -0.112479 6.380342 10.061751 22 6 0 0.818385 5.817826 10.916926 23 6 0 2.013418 5.306433 10.402804 24 6 0 2.264320 5.366705 9.029863 25 6 0 1.324681 5.928399 8.182152 26 6 0 0.058720 9.653789 2.719805 27 6 0 1.168855 9.310347 1.952773 28 6 0 1.266854 9.753457 0.645387 29 6 0 0.295525 10.538323 0.050612 30 6 0 -0.817124 10.888817 0.804700 31 6 0 -0.912045 10.444217 2.109794 32 1 0 4.002408 11.814529 6.147881 33 1 0 0.888650 12.583465 3.500067 34 1 0 0.945318 8.005928 5.317354 35 1 0 -2.208105 8.961268 4.132526 36 1 0 -2.740516 7.011504 8.932591 37 1 0 -1.024858 6.794594 10.475508 38 1 0 0.629617 5.779448 11.983391 39 1 0 3.192183 4.971465 8.633065 40 1 0 1.514429 5.970838 7.116919 41 1 0 1.950847 8.701008 2.384534 42 1 0 0.412442 10.864240 -0.975664 43 1 0 -1.611958 11.500818 0.395492 44 1 0 -0.927134 11.085600 4.823359 45 1 0 -0.254338 10.104951 6.136242 46 1 0 -0.464720 6.500677 3.615402 47 1 0 -2.238557 6.494284 3.627259 48 1 0 -1.365828 7.414836 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900089 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654324 4.233238 4.794380 0.000000 5 N 5.468548 3.895186 5.601528 2.836406 0.000000 6 N 5.941250 5.196114 6.232357 3.089945 1.352118 7 N 7.653006 5.366711 5.653512 4.473259 2.188389 8 N 2.551934 5.244785 7.428728 2.780660 4.360979 9 N 9.344258 12.670423 13.201552 9.032711 10.132621 10 C 7.223356 5.871456 6.210243 4.053976 2.082861 11 C 6.630918 4.059552 5.231607 3.786477 1.345149 12 C 4.113046 3.000329 5.821065 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437282 3.847409 15 C 3.701002 3.808549 5.598555 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266226 17 C 1.719250 6.320125 9.538664 5.000043 5.935859 18 C 2.540900 6.332728 8.802875 4.100832 5.337429 19 C 8.190256 11.558769 12.301854 8.003239 9.138861 20 C 3.985957 7.618187 9.510002 4.777720 6.036195 21 C 4.702077 8.696935 10.858529 6.093780 7.020741 22 C 6.074454 9.922223 11.660867 6.979748 7.924380 23 C 6.760553 10.195341 11.253556 6.785581 7.969790 24 C 6.291627 9.296953 9.958364 5.633293 7.115823 25 C 4.977301 7.979786 9.015303 4.498320 6.099929 26 C 5.268116 2.371569 3.619470 2.356631 3.023598 27 C 6.426091 3.620120 2.345527 2.648916 3.661572 28 C 7.587672 4.072628 1.343918 4.032010 4.678484 29 C 7.827869 3.614576 2.348014 4.942613 5.155192 30 C 6.912369 2.344316 3.604249 4.792625 4.721438 31 C 5.598897 1.358205 4.058528 3.679693 3.692295 32 H 8.002600 6.945600 6.871634 4.782270 3.124724 33 H 6.827789 3.467173 4.998600 4.269081 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193682 35 H 2.841847 2.273531 6.216352 3.353538 4.124200 36 H 2.455347 7.231736 10.616986 6.063109 6.863562 37 H 4.426093 8.698964 11.377751 6.591607 7.270162 38 H 6.772662 10.780000 12.705986 7.999385 8.770014 39 H 7.115433 9.742420 9.805944 5.820224 7.443012 40 H 4.917231 7.367420 8.011192 3.651119 5.606850 41 H 6.571764 4.508056 2.586576 2.254010 3.769990 42 H 8.859716 4.504208 2.586969 5.985058 6.122853 43 H 7.344891 2.553704 4.504946 5.759096 5.450236 44 H 4.190050 2.293865 6.125116 3.357583 2.075243 45 H 3.523589 3.817221 6.768097 2.732918 2.039728 46 H 4.200578 4.644565 5.473265 2.609306 5.166144 47 H 3.440297 4.394064 6.573438 3.932697 5.958968 48 H 4.593686 3.479810 4.883598 3.355287 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414408 6.405309 0.000000 9 N 9.127579 11.195627 7.630030 0.000000 10 C 1.317289 1.358439 5.702886 9.877495 0.000000 11 C 2.201565 1.317425 5.651704 11.291377 2.085883 12 C 2.434165 3.601575 3.366737 10.030075 3.471991 13 C 3.305458 4.411154 2.973656 10.014681 4.294755 14 C 4.606735 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928915 3.180164 10.371397 6.778243 16 C 4.701732 6.426040 1.299697 8.886656 5.971579 17 C 6.024722 8.043405 2.302629 7.750568 7.337493 18 C 5.222954 7.351328 1.381473 6.858664 6.522145 19 C 8.198789 10.327585 6.489940 1.156987 9.035009 20 C 5.596410 7.832359 2.467080 5.385032 6.807936 21 C 6.496057 8.747392 3.729604 4.825976 7.662613 22 C 7.214271 9.458641 4.874464 3.504820 8.268904 23 C 7.142299 9.340782 5.087481 2.591568 8.101119 24 C 6.330140 8.485258 4.253426 3.507516 7.291599 25 C 5.505159 7.692064 2.874890 4.829069 6.604114 26 C 4.049410 4.385668 4.434306 11.357781 4.680799 27 C 4.428633 4.484346 5.199634 11.543089 4.807045 28 C 5.516961 5.070737 6.545648 12.860898 5.664455 29 C 6.207330 5.543466 7.212754 13.939274 6.343555 30 C 5.943771 5.459940 6.686793 13.796025 6.248127 31 C 4.931896 4.901228 5.360135 12.569307 5.465820 32 H 2.097562 2.150169 6.317962 9.564671 1.080791 33 H 3.230396 2.144058 6.154365 12.243310 3.145152 34 H 3.197999 4.967327 1.952880 8.165270 4.324405 35 H 5.089131 6.144594 3.317532 10.940722 6.149936 36 H 6.896276 8.937475 3.344529 7.700270 8.193669 37 H 6.861428 9.070780 4.065384 5.629679 8.054680 38 H 8.040399 10.265446 5.831515 3.484193 9.062614 39 H 6.593053 8.630162 4.893832 3.489312 7.431909 40 H 5.103685 7.182345 2.528719 5.642978 6.180072 41 H 4.215592 4.531984 4.952702 10.747928 4.598500 42 H 7.154853 6.270299 8.285654 14.942873 7.170465 43 H 6.736189 6.136529 7.440090 14.699228 7.017253 44 H 3.260697 3.963289 4.084130 10.962280 4.120353 45 H 2.510910 4.179302 2.755020 9.206292 3.738937 46 H 5.626183 6.940560 3.005899 9.654606 6.647223 47 H 6.630825 7.919943 3.470585 10.541523 7.735750 48 H 6.094850 6.952460 4.187748 11.337954 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975926 2.527143 1.506716 2.481795 17 C 7.231256 4.806208 4.827134 3.916586 4.667182 18 C 6.671942 4.391128 4.280201 3.673765 4.351445 19 C 10.336856 8.958716 8.936009 8.923498 9.275037 20 C 7.371740 5.364796 5.292372 4.938437 5.488204 21 C 8.350941 6.398458 6.529377 6.144778 6.774795 22 C 9.221257 7.474585 7.595035 7.342054 7.890849 23 C 9.219776 7.666245 7.631687 7.541354 7.940125 24 C 8.340887 6.828320 6.606656 6.600965 6.881526 25 C 7.374066 5.634978 5.353979 5.240920 5.571480 26 C 3.312531 2.514834 1.525451 2.537102 2.999973 27 C 3.715939 3.580503 2.535355 3.621628 3.665330 28 C 4.381827 4.716010 3.805715 4.764997 4.657179 29 C 4.702323 5.073127 4.347236 5.118541 5.097986 30 C 4.384547 4.384826 3.844026 4.417015 4.640882 31 C 3.694735 3.103788 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221409 6.626498 7.627086 33 H 1.080455 2.865656 3.583170 4.880840 5.917536 34 H 4.342228 2.648809 1.931196 2.502543 3.100609 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155252 5.767182 5.886480 4.952468 5.664033 37 H 8.594278 6.547970 6.815903 6.306826 7.048569 38 H 10.055301 8.333185 8.554531 8.271956 8.869213 39 H 8.587929 7.285939 6.949533 7.077628 7.224052 40 H 6.829163 5.151110 4.640626 4.617634 4.799060 41 H 3.990290 3.823666 2.730554 3.865590 3.818437 42 H 5.532897 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061327 4.689296 5.087906 5.351955 44 H 2.734084 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056026 4.216841 2.778459 2.167587 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158849 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254690 5.767533 10.306990 6.776826 27 C 4.879856 7.248542 6.572461 10.556394 7.393285 28 C 6.129544 8.535117 7.920947 11.893986 8.770882 29 C 6.575779 8.987957 8.559432 12.933100 9.559750 30 C 5.868213 8.213350 7.964284 12.739830 9.098860 31 C 4.528702 6.855403 6.612107 11.493203 7.768668 32 H 6.751820 7.928906 7.026112 8.816020 7.098772 33 H 5.744780 7.656053 7.228763 11.259692 8.076915 34 H 2.467276 4.218277 3.204009 7.109709 3.804240 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821449 2.743445 2.723897 4.582590 2.157506 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870458 4.631784 2.673000 3.401125 40 H 3.779627 4.020344 2.684837 4.592614 2.146828 41 H 4.903422 7.154518 6.304342 9.804174 6.939059 42 H 7.639337 10.053452 9.635281 13.952127 10.629981 43 H 6.507182 8.765593 8.657463 13.624998 9.866908 44 H 3.397388 5.168263 5.019741 9.875340 6.133299 45 H 2.561054 3.946412 3.543882 8.121137 4.481835 46 H 2.769888 4.797993 4.201690 8.595284 5.103370 47 H 2.685929 4.466468 4.389511 9.436564 5.581870 48 H 3.436698 5.699852 5.407992 10.257112 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040457 9.082098 9.041506 7.941070 6.731896 27 C 8.716781 9.626867 9.388697 8.175424 7.089923 28 C 10.096949 11.008853 10.748980 9.515144 8.452055 29 C 10.847957 11.858890 11.725686 10.547451 9.403856 30 C 10.320653 11.430090 11.458559 10.375082 9.144390 31 C 8.965936 10.097696 10.184752 9.151927 7.891076 32 H 7.860093 8.297123 8.025943 7.273321 6.779012 33 H 9.084971 10.039353 10.092971 9.195256 8.148739 34 H 5.125502 6.013245 5.855759 4.742150 3.559089 35 H 6.797686 8.066533 8.396157 7.543698 6.170765 36 H 2.929155 4.245967 5.260104 5.269081 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281454 9.077275 8.707451 7.441521 6.456920 42 H 11.924992 12.925355 12.764086 11.565592 10.443194 43 H 11.041027 12.202604 12.315033 11.278530 10.015377 44 H 7.088291 8.241835 8.554287 7.783689 6.553540 45 H 5.413174 6.510385 6.809702 6.096528 4.911480 46 H 6.457087 7.444790 7.323675 6.168463 4.938083 47 H 6.777602 7.933584 8.086921 7.122884 5.810675 48 H 7.837594 8.941648 8.944142 7.835874 6.553267 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481412 7.248887 7.254958 33 H 3.143341 3.631245 4.037472 4.053782 3.611994 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308632 8.323804 9.604950 10.027240 9.208453 37 H 8.336670 9.153054 10.518464 11.155150 10.503825 38 H 10.057359 10.647597 12.031174 12.851059 12.375857 39 H 8.167582 8.218641 9.506700 10.631982 10.600608 40 H 5.917587 6.159557 7.500015 8.501785 8.334673 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650637 4.732856 5.439512 5.223027 47 H 4.010414 4.727004 5.639297 5.963910 5.412876 48 H 2.673589 3.195731 3.931863 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953888 4.925402 0.000000 35 H 2.823181 7.125533 4.807308 3.501509 0.000000 36 H 7.853495 8.734454 8.586612 5.257774 5.208230 37 H 9.127850 8.318744 9.264411 5.652917 6.806465 38 H 11.028359 9.047160 10.877892 7.035121 8.933797 39 H 9.452448 7.325308 9.465542 5.024969 8.083099 40 H 7.139341 6.424780 7.563072 2.775593 5.630855 41 H 3.363095 5.297706 4.176859 3.177366 4.518860 42 H 3.383894 8.033417 4.818162 6.932242 6.048321 43 H 2.131928 8.044221 4.130805 6.555810 4.557426 44 H 2.788375 5.156168 2.700328 3.637923 2.575058 45 H 4.093894 4.587229 3.794584 2.552577 3.023259 46 H 4.244816 7.389567 6.232594 2.674066 3.059627 47 H 4.434444 8.579521 6.846439 3.908779 2.518378 48 H 3.076381 7.890701 5.746276 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317570 0.000000 38 H 4.709898 2.457950 0.000000 39 H 6.280796 4.949933 4.294679 0.000000 40 H 4.741751 4.290299 4.949956 2.472308 0.000000 41 H 8.230453 8.829105 10.120238 7.382042 5.480854 42 H 11.088654 12.237532 13.922621 11.609455 9.521012 43 H 9.711315 11.140016 13.116331 11.557242 9.248381 44 H 6.064025 7.097117 9.046810 8.298511 6.114118 45 H 4.854901 5.511932 7.326698 6.668232 4.602298 46 H 5.806263 6.889209 8.470005 6.394402 4.056893 47 H 5.354066 6.961449 8.863541 7.541221 5.151372 48 H 6.693216 8.111950 9.929915 8.103412 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491627 6.394372 6.056847 4.763876 4.403373 47 H 4.895416 6.878314 5.991855 4.922466 4.823799 48 H 3.557340 5.139903 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942227164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000026 -0.000013 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2413 2235. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000000427 -0.000000476 2 9 0.000000094 0.000000082 -0.000000011 3 9 0.000000544 0.000000872 0.000000399 4 8 0.000000073 0.000000200 0.000000061 5 7 0.000000028 -0.000000206 0.000000128 6 7 -0.000000358 0.000000310 0.000000844 7 7 -0.000000392 0.000000186 0.000000596 8 7 0.000000098 -0.000000301 -0.000000116 9 7 -0.000000349 -0.000000500 -0.000000042 10 6 -0.000000357 0.000000094 0.000000634 11 6 -0.000000162 0.000000805 0.000000787 12 6 -0.000000211 -0.000000090 0.000000157 13 6 0.000000236 0.000000090 0.000000068 14 6 0.000000115 -0.000000151 -0.000000256 15 6 0.000000437 0.000000068 -0.000000409 16 6 -0.000000171 -0.000000084 -0.000000384 17 6 -0.000000100 -0.000000480 -0.000000442 18 6 -0.000000188 -0.000000437 -0.000000297 19 6 -0.000000477 -0.000000400 -0.000000187 20 6 -0.000000184 -0.000000392 -0.000000308 21 6 -0.000000369 -0.000000545 -0.000000381 22 6 -0.000000416 -0.000000615 -0.000000237 23 6 -0.000000269 -0.000000446 -0.000000164 24 6 -0.000000141 -0.000000235 -0.000000153 25 6 -0.000000150 -0.000000221 -0.000000141 26 6 0.000000219 0.000000303 0.000000122 27 6 0.000000370 0.000000526 0.000000175 28 6 0.000000581 0.000000629 0.000000193 29 6 0.000000441 0.000000640 0.000000266 30 6 0.000000354 0.000000452 0.000000080 31 6 0.000000221 0.000000281 0.000000089 32 1 -0.000000394 0.000000251 0.000000847 33 1 -0.000000141 0.000000241 0.000000583 34 1 0.000000048 0.000000088 0.000000031 35 1 0.000000121 -0.000000078 -0.000000262 36 1 -0.000000284 -0.000000704 -0.000000571 37 1 -0.000000466 -0.000000725 -0.000000377 38 1 -0.000000554 -0.000000754 -0.000000294 39 1 -0.000000074 -0.000000124 -0.000000067 40 1 0.000000030 -0.000000095 -0.000000155 41 1 0.000000376 0.000000527 0.000000234 42 1 0.000000581 0.000000769 0.000000287 43 1 0.000000349 0.000000408 0.000000106 44 1 -0.000000127 -0.000000031 0.000000143 45 1 -0.000000230 -0.000000116 0.000000130 46 1 0.000000399 0.000000145 -0.000000346 47 1 0.000000400 -0.000000023 -0.000000555 48 1 0.000000480 0.000000212 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 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 0.000000210 RMS 0.000000050 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= -7.82D-11 DEPred=-5.30D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.31626598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85952 0.14048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 -0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 -0.00000 0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 0.00000 0.00000 2.09711 A53 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.178743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928260 6.666798 2 9 0 -2.010743 10.807677 2.820757 3 9 0 2.349020 9.406357 -0.071947 4 8 0 1.087314 8.425775 4.448300 5 7 0 1.127528 11.186781 5.096719 6 7 0 2.119164 10.907684 5.972498 7 7 0 2.735328 12.582007 4.589402 8 7 0 -0.487346 7.382553 6.488942 9 7 0 3.761462 4.252709 11.999754 10 6 0 3.055878 11.767515 5.628250 11 6 0 1.517470 12.184102 4.282641 12 6 0 -0.104804 10.428552 5.106725 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346831 8.332254 4.367486 15 6 0 -1.354419 7.107840 3.441631 16 6 0 -1.471170 7.876926 5.798362 17 6 0 -2.190562 7.235644 8.031528 18 6 0 -0.870979 7.018649 7.765213 19 6 0 2.981967 4.723787 11.286248 20 6 0 0.123613 6.437371 8.684356 21 6 0 -0.112478 6.380337 10.061755 22 6 0 0.818383 5.817808 10.916927 23 6 0 2.013411 5.306407 10.402801 24 6 0 2.264312 5.366684 9.029860 25 6 0 1.324677 5.928390 8.182153 26 6 0 0.058724 9.653788 2.719805 27 6 0 1.168862 9.310349 1.952777 28 6 0 1.266862 9.753455 0.645389 29 6 0 0.295528 10.538311 0.050609 30 6 0 -0.817124 10.888802 0.804693 31 6 0 -0.912045 10.444207 2.109789 32 1 0 4.002401 11.814565 6.147858 33 1 0 0.888621 12.583484 3.500065 34 1 0 0.945322 8.005935 5.317359 35 1 0 -2.208100 8.961263 4.132524 36 1 0 -2.740506 7.011548 8.932608 37 1 0 -1.024852 6.794594 10.475515 38 1 0 0.629615 5.779426 11.983391 39 1 0 3.192172 4.971437 8.633059 40 1 0 1.514424 5.970832 7.116920 41 1 0 1.950858 8.701018 2.384542 42 1 0 0.412446 10.864224 -0.975669 43 1 0 -1.611962 11.500796 0.395481 44 1 0 -0.927140 11.085600 4.823355 45 1 0 -0.254336 10.104961 6.136241 46 1 0 -0.464707 6.500674 3.615419 47 1 0 -2.238543 6.494277 3.627270 48 1 0 -1.365813 7.414824 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900076 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468528 3.895186 5.601523 2.836409 0.000000 6 N 5.941236 5.196114 6.232346 3.089946 1.352118 7 N 7.652986 5.366707 5.653509 4.473268 2.188389 8 N 2.551934 5.244787 7.428730 2.780663 4.360993 9 N 9.344258 12.670436 13.201555 9.032718 10.132663 10 C 7.223341 5.871453 6.210231 4.053980 2.082861 11 C 6.630896 4.059549 5.231613 3.786489 1.345149 12 C 4.113026 3.000331 5.821064 2.421939 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701014 3.808548 5.598560 2.951677 5.053429 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320118 9.538665 5.000041 5.935850 18 C 2.540900 6.332728 8.802876 4.100832 5.337436 19 C 8.190255 11.558780 12.301857 8.003246 9.138900 20 C 3.985957 7.618191 9.510003 4.777723 6.036214 21 C 4.702076 8.696943 10.858531 6.093783 7.020763 22 C 6.074454 9.922233 11.660870 6.979753 7.924409 23 C 6.760553 10.195351 11.253558 6.785587 7.969824 24 C 6.291627 9.296960 9.958365 5.633299 7.115856 25 C 4.977301 7.979789 9.015304 4.498325 6.099955 26 C 5.268111 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648916 3.661568 28 C 7.587670 4.072628 1.343918 4.032010 4.678480 29 C 7.827865 3.614576 2.348014 4.942613 5.155189 30 C 6.912362 2.344316 3.604249 4.792626 4.721436 31 C 5.598889 1.358205 4.058528 3.679693 3.692293 32 H 8.002587 6.945597 6.871616 4.782272 3.124723 33 H 6.827763 3.467169 4.998617 4.269095 2.134750 34 H 4.145757 4.777143 5.742488 0.975546 3.193691 35 H 2.841845 2.273528 6.216353 3.353538 4.124200 36 H 2.455347 7.231727 10.616987 6.063107 6.863549 37 H 4.426093 8.698973 11.377754 6.591610 7.270179 38 H 6.772662 10.780012 12.705990 7.999391 8.770043 39 H 7.115433 9.742426 9.805945 5.820231 7.443048 40 H 4.917231 7.367421 8.011192 3.651123 5.606873 41 H 6.571764 4.508057 2.586576 2.254011 3.769986 42 H 8.859713 4.504208 2.586969 5.985059 6.122849 43 H 7.344883 2.553704 4.504946 5.759096 5.450234 44 H 4.190023 2.293869 6.125118 3.357583 2.075242 45 H 3.523568 3.817225 6.768095 2.732917 2.039728 46 H 4.200590 4.644566 5.473274 2.609306 5.166146 47 H 3.440317 4.394061 6.573444 3.932697 5.958969 48 H 4.593697 3.479810 4.883602 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414427 6.405327 0.000000 9 N 9.127632 11.195690 7.630029 0.000000 10 C 1.317288 1.358439 5.702905 9.877561 0.000000 11 C 2.201566 1.317425 5.651719 11.291427 2.085883 12 C 2.434166 3.601575 3.366746 10.030100 3.471991 13 C 3.305458 4.411156 2.973660 10.014691 4.294754 14 C 4.606737 5.896920 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180155 10.371379 6.778244 16 C 4.701735 6.426041 1.299698 8.886656 5.971582 17 C 6.024718 8.043396 2.302629 7.750568 7.337488 18 C 5.222966 7.351339 1.381473 6.858664 6.522158 19 C 8.198839 10.327642 6.489940 1.156987 9.035070 20 C 5.596436 7.832385 2.467079 5.385032 6.807965 21 C 6.496085 8.747420 3.729606 4.825977 7.662645 22 C 7.214309 9.458681 4.874465 3.504820 8.268947 23 C 7.142344 9.340831 5.087481 2.591568 8.101171 24 C 6.330183 8.485306 4.253424 3.507516 7.291650 25 C 5.505194 7.692101 2.874888 4.829069 6.604154 26 C 4.049405 4.385667 4.434309 11.357789 4.680794 27 C 4.428624 4.484345 5.199637 11.543095 4.807036 28 C 5.516951 5.070734 6.545650 12.860904 5.664444 29 C 6.207323 5.543461 7.212755 13.939282 6.343545 30 C 5.943766 5.459935 6.686795 13.796035 6.248119 31 C 4.931892 4.901225 5.360138 12.569317 5.465815 32 H 2.097562 2.150169 6.317982 9.564748 1.080791 33 H 3.230396 2.144058 6.154377 12.243355 3.145152 34 H 3.198009 4.967341 1.952883 8.165277 4.324417 35 H 5.089133 6.144592 3.317533 10.940725 6.149937 36 H 6.896268 8.937461 3.344529 7.700270 8.193660 37 H 6.861451 9.070801 4.065387 5.629679 8.054705 38 H 8.040437 10.265487 5.831517 3.484193 9.062658 39 H 6.593100 8.630217 4.893830 3.489312 7.431966 40 H 5.103716 7.182380 2.528715 5.642978 6.180109 41 H 4.215582 4.531984 4.952705 10.747932 4.598491 42 H 7.154844 6.270293 8.285655 14.942880 7.170455 43 H 6.736185 6.136523 7.440091 14.699238 7.017246 44 H 3.260698 3.963287 4.084135 10.962304 4.120352 45 H 2.510912 4.179301 2.755031 9.206317 3.738939 46 H 5.626184 6.940568 3.005887 9.654581 6.647227 47 H 6.630827 7.919946 3.470575 10.541498 7.735752 48 H 6.094848 6.952461 4.187740 11.337935 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975923 2.527142 1.506716 2.481796 17 C 7.231244 4.806196 4.827129 3.916586 4.667187 18 C 6.671949 4.391130 4.280202 3.673765 4.351441 19 C 10.336902 8.958739 8.936019 8.923497 9.275019 20 C 7.371760 5.364806 5.292376 4.938436 5.488194 21 C 8.350963 6.398471 6.529383 6.144780 6.774786 22 C 9.221289 7.474603 7.595043 7.342055 7.890837 23 C 9.219815 7.666266 7.631695 7.541353 7.940109 24 C 8.340926 6.828339 6.606663 6.600962 6.881508 25 C 7.374096 5.634992 5.353984 5.240917 5.571464 26 C 3.312535 2.514833 1.525451 2.537102 2.999976 27 C 3.715945 3.580502 2.535355 3.621630 3.665335 28 C 4.381832 4.716009 3.805715 4.764998 4.657183 29 C 4.702326 5.073128 4.347236 5.118541 5.097988 30 C 4.384548 4.384827 3.844026 4.417014 4.640883 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221408 6.626500 7.627086 33 H 1.080455 2.865655 3.583177 4.880842 5.917543 34 H 4.342243 2.648812 1.931196 2.502541 3.100603 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155236 5.767168 5.886475 4.952468 5.664039 37 H 8.594294 6.547980 6.815909 6.306829 7.048565 38 H 10.055332 8.333204 8.554540 8.271958 8.869202 39 H 8.587974 7.285959 6.949540 7.077624 7.224032 40 H 6.829192 5.151122 4.640630 4.617628 4.799042 41 H 3.990298 3.823663 2.730554 3.865593 3.818443 42 H 5.532900 6.119875 5.430001 6.168892 6.061746 43 H 5.036890 5.061329 4.689296 5.087905 5.351955 44 H 2.734081 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089483 2.177269 2.732129 4.177779 46 H 6.056035 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540552 4.933111 3.762761 2.453493 2.418334 25 C 4.158847 3.753466 2.486646 3.719285 1.397793 26 C 3.869797 6.254687 5.767534 10.306998 6.776829 27 C 4.879857 7.248541 6.572462 10.556400 7.393288 28 C 6.129544 8.535116 7.920948 11.893991 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559752 30 C 5.868212 8.213345 7.964284 12.739839 9.098863 31 C 4.528700 6.855398 6.612107 11.493212 7.768671 32 H 6.751824 7.928904 7.026128 8.816091 7.098805 33 H 5.744778 7.656038 7.228766 11.259732 8.076930 34 H 2.467274 4.218274 3.204009 7.109715 3.804243 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684837 4.592613 2.146828 41 H 4.903425 7.154518 6.304344 9.804179 6.939061 42 H 7.639337 10.053450 9.635282 13.952133 10.629983 43 H 6.507180 8.765587 8.657462 13.625008 9.866911 44 H 3.397381 5.168247 5.019739 9.875362 6.133306 45 H 2.561052 3.946399 3.543885 8.121161 4.481846 46 H 2.769888 4.797998 4.201684 8.595261 5.103357 47 H 2.685930 4.466477 4.389507 9.436541 5.581858 48 H 3.436698 5.699857 5.407988 10.257094 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082105 9.041512 7.941075 6.731900 27 C 8.716785 9.626872 9.388702 8.175428 7.089926 28 C 10.096953 11.008857 10.748984 9.515147 8.452057 29 C 10.847962 11.858895 11.725691 10.547455 9.403857 30 C 10.320658 11.430098 11.458566 10.375086 9.144392 31 C 8.965942 10.097704 10.184760 9.151933 7.891079 32 H 7.860131 8.297173 8.026004 7.273380 6.779057 33 H 9.084988 10.039379 10.093005 9.195290 8.148765 34 H 5.125506 6.013250 5.855765 4.742156 3.559094 35 H 6.797690 8.066537 8.396160 7.543697 6.170764 36 H 2.929152 4.245965 5.260104 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281456 9.077279 8.707455 7.441525 6.456923 42 H 11.924996 12.925360 12.764090 11.565595 10.443195 43 H 11.041033 12.202612 12.315041 11.278534 10.015379 44 H 7.088302 8.241851 8.554305 7.783705 6.553551 45 H 5.413189 6.510404 6.809723 6.096547 4.911495 46 H 6.457074 7.444773 7.323653 6.168440 4.938063 47 H 6.777591 7.933568 8.086901 7.122861 5.810656 48 H 7.837587 8.941637 8.944127 7.835856 6.553252 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647897 6.481398 7.248874 7.254948 33 H 3.143351 3.631260 4.037488 4.053794 3.612001 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308628 8.323803 9.604949 10.027237 9.208447 37 H 8.336676 9.153058 10.518469 11.155156 10.503832 38 H 10.057367 10.647602 12.031180 12.851066 12.375866 39 H 8.167587 8.218644 9.506702 10.631984 10.600612 40 H 5.917588 6.159559 7.500016 8.501784 8.334672 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319372 3.650644 4.732863 5.439517 5.223030 47 H 4.010416 4.727008 5.639301 5.963911 5.412875 48 H 2.673590 3.195734 3.931866 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953900 4.925416 0.000000 35 H 2.823179 7.125534 4.807304 3.501508 0.000000 36 H 7.853488 8.734449 8.586591 5.257771 5.208229 37 H 9.127857 8.318774 9.264422 5.652920 6.806472 38 H 11.028369 9.047212 10.877918 7.035126 8.933802 39 H 9.452453 7.325374 9.465581 5.024976 8.083097 40 H 7.139342 6.424821 7.563096 2.775597 5.630851 41 H 3.363095 5.297693 4.176875 3.177366 4.518861 42 H 3.383894 8.033403 4.818174 6.932242 6.048319 43 H 2.131928 8.044213 4.130807 6.555809 4.557423 44 H 2.788378 5.156169 2.700322 3.637924 2.575057 45 H 4.093896 4.587231 3.794581 2.552578 3.023263 46 H 4.244819 7.389570 6.232606 2.674059 3.059627 47 H 4.434444 8.579523 6.846443 3.908773 2.518378 48 H 3.076383 7.890698 5.746285 3.772776 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741755 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829108 10.120242 7.382046 5.480857 42 H 11.088651 12.237538 13.922628 11.609456 9.521011 43 H 9.711308 11.140023 13.116341 11.557246 9.248380 44 H 6.064006 7.097126 9.046828 8.298528 6.114126 45 H 4.854885 5.511944 7.326717 6.668252 4.602311 46 H 5.806269 6.889200 8.469988 6.394376 4.056871 47 H 5.354078 6.961443 8.863527 7.541196 5.151351 48 H 6.693222 8.111947 9.929906 8.103390 5.716826 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499715 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491636 6.394377 6.056849 4.763875 4.403372 47 H 4.895422 6.878316 5.991853 4.922463 4.823800 48 H 3.557344 5.139906 4.555420 4.423387 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936592108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000027 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3027 3001. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000135 -0.000000542 -0.000000514 2 9 0.000000150 0.000000109 0.000000005 3 9 0.000000612 0.000000825 0.000000334 4 8 0.000000119 0.000000163 0.000000097 5 7 -0.000000345 0.000000322 0.000000634 6 7 -0.000000278 -0.000000005 0.000000263 7 7 -0.000000225 0.000000450 0.000000869 8 7 -0.000000044 -0.000000076 -0.000000209 9 7 -0.000000484 -0.000000360 -0.000000136 10 6 -0.000000321 0.000000271 0.000000801 11 6 -0.000000129 -0.000000105 0.000000428 12 6 -0.000000135 0.000000063 0.000000227 13 6 0.000000075 0.000000164 -0.000000029 14 6 0.000000183 0.000000046 -0.000000221 15 6 0.000000400 0.000000105 -0.000000349 16 6 0.000000134 -0.000000275 -0.000000251 17 6 -0.000000254 -0.000000669 -0.000000473 18 6 -0.000000106 -0.000000320 -0.000000397 19 6 -0.000000087 -0.000000625 0.000000099 20 6 -0.000000219 -0.000000435 -0.000000235 21 6 -0.000000392 -0.000000594 -0.000000351 22 6 -0.000000513 -0.000000552 -0.000000225 23 6 -0.000000406 -0.000000365 -0.000000231 24 6 -0.000000119 -0.000000229 -0.000000256 25 6 -0.000000167 -0.000000216 -0.000000211 26 6 0.000000217 0.000000305 0.000000095 27 6 0.000000327 0.000000465 0.000000195 28 6 0.000000444 0.000000657 0.000000278 29 6 0.000000513 0.000000655 0.000000238 30 6 0.000000368 0.000000459 0.000000166 31 6 0.000000238 0.000000255 0.000000085 32 1 -0.000000389 0.000000271 0.000000844 33 1 -0.000000139 0.000000288 0.000000518 34 1 0.000000076 0.000000065 0.000000019 35 1 0.000000124 -0.000000070 -0.000000287 36 1 -0.000000297 -0.000000730 -0.000000560 37 1 -0.000000457 -0.000000729 -0.000000382 38 1 -0.000000531 -0.000000749 -0.000000263 39 1 -0.000000028 -0.000000100 -0.000000053 40 1 0.000000031 -0.000000082 -0.000000159 41 1 0.000000348 0.000000492 0.000000200 42 1 0.000000580 0.000000780 0.000000286 43 1 0.000000364 0.000000443 0.000000118 44 1 -0.000000183 -0.000000034 0.000000134 45 1 -0.000000222 -0.000000142 0.000000099 46 1 0.000000414 0.000000148 -0.000000339 47 1 0.000000406 -0.000000027 -0.000000556 48 1 0.000000485 0.000000225 -0.000000344 ------------------------------------------------------------------- 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 0.000000382 RMS 0.000000078 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= 8.14D-11 DEPred=-1.18D-11 R=-6.91D+00 Trust test=-6.91D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.41981047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 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 0.000251 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.671929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973928 7.928176 6.666765 2 9 0 -2.010733 10.807713 2.820779 3 9 0 2.348990 9.406347 -0.071963 4 8 0 1.087298 8.425752 4.448285 5 7 0 1.127551 11.186742 5.096739 6 7 0 2.119174 10.907623 5.972524 7 7 0 2.735388 12.581928 4.589430 8 7 0 -0.487356 7.382557 6.488935 9 7 0 3.761505 4.252842 11.999780 10 6 0 3.055910 11.767433 5.628285 11 6 0 1.517526 12.184045 4.282656 12 6 0 -0.104796 10.428536 5.106733 13 6 0 -0.056373 9.192563 4.169297 14 6 0 -1.346849 8.332258 4.367479 15 6 0 -1.354456 7.107857 3.441606 16 6 0 -1.471186 7.876908 5.798349 17 6 0 -2.190588 7.235566 8.031495 18 6 0 -0.870993 7.018622 7.765196 19 6 0 2.982000 4.723891 11.286265 20 6 0 0.123608 6.437374 8.684346 21 6 0 -0.112494 6.380328 10.061743 22 6 0 0.818378 5.817831 10.916924 23 6 0 2.013430 5.306475 10.402809 24 6 0 2.264342 5.366762 9.029871 25 6 0 1.324696 5.928436 8.182155 26 6 0 0.058714 9.653791 2.719805 27 6 0 1.168842 9.310340 1.952767 28 6 0 1.266842 9.753457 0.645384 29 6 0 0.295519 10.538338 0.050617 30 6 0 -0.817123 10.888840 0.804711 31 6 0 -0.912045 10.444232 2.109802 32 1 0 4.002428 11.814465 6.147902 33 1 0 0.888694 12.583438 3.500072 34 1 0 0.945310 8.005918 5.317347 35 1 0 -2.208112 8.961280 4.132532 36 1 0 -2.740535 7.011439 8.932565 37 1 0 -1.024887 6.794553 10.475495 38 1 0 0.629601 5.779442 11.983386 39 1 0 3.192221 4.971550 8.633078 40 1 0 1.514453 5.970887 7.116924 41 1 0 1.950829 8.700990 2.384522 42 1 0 0.412437 10.864260 -0.975658 43 1 0 -1.611951 11.500853 0.395510 44 1 0 -0.927120 11.085601 4.823367 45 1 0 -0.254336 10.104937 6.136246 46 1 0 -0.464747 6.500681 3.615378 47 1 0 -2.238584 6.494299 3.627245 48 1 0 -1.365857 7.414855 2.394483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900110 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654331 4.233239 4.794379 0.000000 5 N 5.468580 3.895187 5.601535 2.836402 0.000000 6 N 5.941277 5.196115 6.232372 3.089944 1.352118 7 N 7.653040 5.366715 5.653513 4.473245 2.188389 8 N 2.551933 5.244781 7.428725 2.780655 4.360958 9 N 9.344260 12.670403 13.201544 9.032698 10.132554 10 C 7.223385 5.871458 6.210257 4.053969 2.082862 11 C 6.630955 4.059555 5.231600 3.786462 1.345149 12 C 4.113079 3.000326 5.821067 2.421939 1.446947 13 C 4.043285 2.871712 4.880549 1.404926 2.497713 14 C 2.845591 2.993476 5.875503 2.437282 3.847408 15 C 3.700981 3.808550 5.598547 2.951680 5.053427 16 C 1.736378 4.212677 7.168925 2.944444 4.266227 17 C 1.719250 6.320138 9.538662 5.000048 5.935877 18 C 2.540901 6.332730 8.802873 4.100831 5.337421 19 C 8.190257 11.558751 12.301847 8.003227 9.138800 20 C 3.985958 7.618182 9.509999 4.777715 6.036168 21 C 4.702076 8.696931 10.858531 6.093782 7.020727 22 C 6.074454 9.922214 11.660868 6.979746 7.924351 23 C 6.760554 10.195326 11.253550 6.785571 7.969737 24 C 6.291629 9.296936 9.958352 5.633274 7.115756 25 C 4.977302 7.979773 9.015292 4.498303 6.099872 26 C 5.268126 2.371569 3.619470 2.356630 3.023601 27 C 6.426095 3.620120 2.345527 2.648915 3.661577 28 C 7.587675 4.072628 1.343918 4.032009 4.678490 29 C 7.827876 3.614576 2.348014 4.942612 5.155196 30 C 6.912381 2.344316 3.604249 4.792625 4.721441 31 C 5.598912 1.358205 4.058528 3.679693 3.692297 32 H 8.002626 6.945603 6.871652 4.782265 3.124724 33 H 6.827830 3.467177 4.998581 4.269064 2.134750 34 H 4.145769 4.777143 5.742489 0.975546 3.193669 35 H 2.841851 2.273536 6.216352 3.353539 4.124200 36 H 2.455347 7.231751 10.616985 6.063115 6.863586 37 H 4.426092 8.698966 11.377758 6.591616 7.270167 38 H 6.772662 10.779992 12.705990 7.999387 8.769992 39 H 7.115435 9.742399 9.805927 5.820198 7.442927 40 H 4.917234 7.367406 8.011175 3.651090 5.606780 41 H 6.571764 4.508056 2.586576 2.254009 3.769996 42 H 8.859723 4.504208 2.586970 5.985057 6.122857 43 H 7.344906 2.553704 4.504947 5.759095 5.450238 44 H 4.190092 2.293861 6.125116 3.357583 2.075243 45 H 3.523624 3.817216 6.768100 2.732921 2.039727 46 H 4.200558 4.644565 5.473252 2.609305 5.166140 47 H 3.440264 4.394069 6.573431 3.932697 5.958968 48 H 4.593668 3.479810 4.883593 3.355292 5.267485 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414382 6.405284 0.000000 9 N 9.127495 11.195529 7.630030 0.000000 10 C 1.317289 1.358439 5.702858 9.877393 0.000000 11 C 2.201565 1.317425 5.651681 11.291298 2.085883 12 C 2.434165 3.601575 3.366722 10.030033 3.471991 13 C 3.305459 4.411149 2.973649 10.014664 4.294753 14 C 4.606733 5.896915 2.478151 10.049325 5.724888 15 C 5.736712 6.928909 3.180178 10.371427 6.778240 16 C 4.701729 6.426038 1.299697 8.886656 5.971576 17 C 6.024733 8.043422 2.302628 7.750570 7.337505 18 C 5.222939 7.351316 1.381473 6.858665 6.522129 19 C 8.198710 10.327496 6.489940 1.156987 9.034915 20 C 5.596373 7.832323 2.467080 5.385032 6.807896 21 C 6.496034 8.747371 3.729604 4.825977 7.662588 22 C 7.214231 9.458600 4.874464 3.504820 8.268858 23 C 7.142231 9.340708 5.087481 2.591568 8.101039 24 C 6.330053 8.485165 4.253426 3.507517 7.291499 25 C 5.505085 7.691988 2.874891 4.829070 6.604032 26 C 4.049416 4.385666 4.434301 11.357765 4.680804 27 C 4.428644 4.484345 5.199630 11.543078 4.807054 28 C 5.516973 5.070738 6.545645 12.860887 5.664466 29 C 6.207340 5.543469 7.212751 13.939261 6.343565 30 C 5.943777 5.459943 6.686790 13.796009 6.248134 31 C 4.931900 4.901231 5.360132 12.569289 5.465825 32 H 2.097562 2.150169 6.317933 9.564552 1.080792 33 H 3.230396 2.144057 6.154346 12.243240 3.145152 34 H 3.197985 4.967305 1.952877 8.165258 4.324386 35 H 5.089129 6.144595 3.317530 10.940718 6.149936 36 H 6.896294 8.937500 3.344529 7.700273 8.193689 37 H 6.861429 9.070785 4.065385 5.629679 8.054682 38 H 8.040369 10.265415 5.831515 3.484193 9.062578 39 H 6.592946 8.630043 4.893832 3.489313 7.431783 40 H 5.103596 7.182254 2.528720 5.642978 6.179974 41 H 4.215605 4.531980 4.952698 10.747918 4.598508 42 H 7.154863 6.270302 8.285652 14.942861 7.170476 43 H 6.736194 6.136533 7.440087 14.699210 7.017259 44 H 3.260697 3.963292 4.084120 10.962239 4.120354 45 H 2.510908 4.179303 2.755003 9.206249 3.738936 46 H 5.626181 6.940548 3.005918 9.654645 6.647217 47 H 6.630823 7.919938 3.470600 10.541562 7.735746 48 H 6.094854 6.952456 4.187760 11.337984 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382154 1.552018 0.000000 14 C 4.800843 2.546286 1.563563 0.000000 15 C 5.892650 3.919338 2.561358 1.535076 0.000000 16 C 5.457212 2.975930 2.527144 1.506716 2.481794 17 C 7.231276 4.806227 4.827141 3.916586 4.667173 18 C 6.671934 4.391127 4.280200 3.673766 4.351451 19 C 10.336785 8.958677 8.935994 8.923500 9.275065 20 C 7.371711 5.364780 5.292366 4.938439 5.488219 21 C 8.350925 6.398451 6.529376 6.144779 6.774805 22 C 9.221225 7.474567 7.595029 7.342055 7.890865 23 C 9.219716 7.666212 7.631673 7.541356 7.940150 24 C 8.340811 6.828278 6.606637 6.600967 6.881556 25 C 7.374003 5.634941 5.353962 5.240922 5.571507 26 C 3.312525 2.514834 1.525451 2.537101 2.999971 27 C 3.715931 3.580505 2.535355 3.621626 3.665324 28 C 4.381820 4.716011 3.805715 4.764995 4.657173 29 C 4.702319 5.073127 4.347236 5.118541 5.097982 30 C 4.384546 4.384824 3.844026 4.417017 4.640881 31 C 3.694733 3.103787 2.557414 3.121953 3.619507 32 H 3.128973 4.458040 5.221409 6.626495 7.627084 33 H 1.080455 2.865656 3.583162 4.880838 5.917527 34 H 4.342207 2.648804 1.931195 2.502547 3.100619 35 H 4.928401 2.743328 2.164446 1.092082 2.154364 36 H 8.155280 5.767206 5.886489 4.952468 5.664021 37 H 8.594286 6.547977 6.815908 6.306826 7.048572 38 H 10.055277 8.333173 8.554528 8.271957 8.869226 39 H 8.587832 7.285885 6.949508 7.077630 7.224089 40 H 6.829086 5.151065 4.640603 4.617637 4.799094 41 H 3.990280 3.823669 2.730554 3.865586 3.818430 42 H 5.532894 6.119875 5.430001 6.168892 6.061740 43 H 5.036892 5.061324 4.689296 5.087908 5.351955 44 H 2.734089 1.090068 2.183941 2.822216 4.232532 45 H 3.301209 1.089483 2.177269 2.732125 4.177778 46 H 6.056012 4.216841 2.778457 2.167587 1.091074 47 H 6.849170 4.713826 3.512335 2.172840 1.092061 48 H 5.884238 4.246039 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607398 5.701691 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434583 2.793470 24 C 5.540554 4.933111 3.762761 2.453494 2.418334 25 C 4.158849 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254696 5.767533 10.306976 6.776821 27 C 4.879854 7.248544 6.572459 10.556384 7.393281 28 C 6.129542 8.535118 7.920946 11.893976 8.770879 29 C 6.575780 8.987961 8.559432 12.933088 9.559746 30 C 5.868216 8.213357 7.964285 12.739816 9.098856 31 C 4.528705 6.855411 6.612108 11.493188 7.768663 32 H 6.751815 7.928915 7.026093 8.815912 7.098726 33 H 5.744784 7.656077 7.228759 11.259628 8.076891 34 H 2.467278 4.218281 3.204009 7.109697 3.804236 35 H 2.119875 4.263838 4.331057 9.801461 5.703161 36 H 3.490500 1.079167 2.204085 6.596984 2.931635 37 H 4.821449 2.743444 2.723896 4.582590 2.157506 38 H 6.860565 5.068649 4.645480 2.670945 3.401848 39 H 6.182569 5.870459 4.631785 2.673000 3.401125 40 H 3.779629 4.020346 2.684839 4.592614 2.146828 41 H 4.903419 7.154516 6.304339 9.804166 6.939055 42 H 7.639338 10.053456 9.635281 13.952116 10.629978 43 H 6.507186 8.765601 8.657464 13.624983 9.866904 44 H 3.397398 5.168289 5.019743 9.875304 6.133287 45 H 2.561057 3.946433 3.543880 8.121098 4.481817 46 H 2.769888 4.797986 4.201700 8.595322 5.103392 47 H 2.685926 4.466452 4.389516 9.436600 5.581887 48 H 3.436698 5.699844 5.407998 10.257140 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040456 9.082093 9.041494 7.941054 6.731882 27 C 8.716782 9.626865 9.388688 8.175409 7.089910 28 C 10.096950 11.008851 10.748972 9.515131 8.452044 29 C 10.847957 11.858886 11.725676 10.547438 9.403845 30 C 10.320651 11.430085 11.458548 10.375067 9.144379 31 C 8.965934 10.097689 10.184739 9.151912 7.891064 32 H 7.860063 8.297070 8.025851 7.273209 6.778922 33 H 9.084960 10.039326 10.092919 9.195189 8.148684 34 H 5.125504 6.013243 5.855749 4.742132 3.559071 35 H 6.797682 8.066529 8.396154 7.543695 6.170764 36 H 2.929155 4.245968 5.260106 5.269083 4.273420 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281456 9.077275 8.707444 7.441507 6.456907 42 H 11.924992 12.925352 12.764077 11.565580 10.443185 43 H 11.041025 12.202597 12.315021 11.278515 10.015367 44 H 7.088286 8.241819 8.554256 7.783651 6.553509 45 H 5.413166 6.510366 6.809667 6.096483 4.911440 46 H 6.457104 7.444814 7.323708 6.168503 4.938119 47 H 6.777611 7.933602 8.086953 7.122924 5.810711 48 H 7.837604 8.941664 8.944167 7.835904 6.553293 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654489 5.647921 6.481427 7.248900 7.254967 33 H 3.143329 3.631227 4.037454 4.053768 3.611986 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034480 4.986286 5.041558 4.089588 36 H 7.308639 8.323806 9.604952 10.027245 9.208461 37 H 8.336675 9.153060 10.518471 11.155155 10.503829 38 H 10.057357 10.647597 12.031175 12.851058 12.375853 39 H 8.167560 8.218620 9.506681 10.631964 10.600589 40 H 5.917568 6.159538 7.499999 8.501770 8.334659 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973028 4.903430 4.957165 4.024974 45 H 3.460288 4.489800 5.708510 6.125770 5.418163 46 H 3.319362 3.650626 4.732845 5.439504 5.223022 47 H 4.010413 4.726998 5.639292 5.963908 5.412878 48 H 2.673587 3.195727 3.931858 4.243822 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506599 0.000000 33 H 3.122773 4.159046 0.000000 34 H 4.436608 4.953870 4.925382 0.000000 35 H 2.823185 7.125532 4.807312 3.501511 0.000000 36 H 7.853505 8.734470 8.586644 5.257780 5.208231 37 H 9.127853 8.318743 9.264422 5.652926 6.806461 38 H 11.028354 9.047118 10.877873 7.035122 8.933791 39 H 9.452427 7.325164 9.465455 5.024945 8.083097 40 H 7.139326 6.424673 7.563004 2.775563 5.630856 41 H 3.363095 5.297718 4.176840 3.177366 4.518858 42 H 3.383894 8.033432 4.818148 6.932242 6.048323 43 H 2.131927 8.044229 4.130801 6.555810 4.557430 44 H 2.788371 5.156169 2.700334 3.637920 2.575060 45 H 4.093891 4.587228 3.794588 2.552573 3.023254 46 H 4.244812 7.389562 6.232578 2.674078 3.059627 47 H 4.434446 8.579517 6.846434 3.908787 2.518380 48 H 3.076381 7.890704 5.746267 3.772794 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317568 0.000000 38 H 4.709899 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290300 4.949956 2.472307 0.000000 41 H 8.230452 8.829113 10.120241 7.382021 5.480831 42 H 11.088658 12.237537 13.922620 11.609437 9.520999 43 H 9.711326 11.140018 13.116325 11.557223 9.248369 44 H 6.064056 7.097126 9.046799 8.298463 6.114080 45 H 4.854927 5.511940 7.326684 6.668177 4.602251 46 H 5.806252 6.889218 8.470026 6.394448 4.056937 47 H 5.354046 6.961446 8.863554 7.541271 5.151418 48 H 6.693205 8.111953 9.929929 8.103448 5.716876 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462838 5.955846 4.499705 0.000000 45 H 4.572663 7.183337 6.061992 1.771437 0.000000 46 H 3.491614 6.394364 6.056843 4.763876 4.403374 47 H 4.895408 6.878313 5.991859 4.922469 4.823798 48 H 3.557336 5.139901 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306988 0.0724203 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4951024004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000055 -0.000022 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000108 -0.000000395 -0.000000473 2 9 0.000000069 0.000000065 0.000000022 3 9 0.000000487 0.000000907 0.000000452 4 8 -0.000000063 0.000000235 0.000000075 5 7 0.000000453 -0.000000748 -0.000000310 6 7 -0.000000680 0.000000712 0.000001189 7 7 -0.000000396 0.000000033 0.000000343 8 7 0.000000219 -0.000000365 -0.000000074 9 7 -0.000000344 -0.000000511 -0.000000056 10 6 -0.000000311 -0.000000119 0.000000537 11 6 -0.000000300 0.000001471 0.000001245 12 6 -0.000000219 -0.000000133 0.000000172 13 6 0.000000454 0.000000019 0.000000041 14 6 -0.000000002 -0.000000335 -0.000000266 15 6 0.000000559 0.000000059 -0.000000441 16 6 -0.000000324 0.000000030 -0.000000433 17 6 -0.000000142 -0.000000406 -0.000000344 18 6 -0.000000221 -0.000000444 -0.000000439 19 6 -0.000000497 -0.000000423 -0.000000162 20 6 -0.000000151 -0.000000407 -0.000000236 21 6 -0.000000357 -0.000000492 -0.000000370 22 6 -0.000000369 -0.000000654 -0.000000218 23 6 -0.000000329 -0.000000395 -0.000000225 24 6 -0.000000073 -0.000000253 -0.000000104 25 6 -0.000000181 -0.000000236 -0.000000137 26 6 0.000000148 0.000000352 0.000000120 27 6 0.000000329 0.000000604 0.000000166 28 6 0.000000710 0.000000580 0.000000105 29 6 0.000000366 0.000000649 0.000000342 30 6 0.000000335 0.000000448 0.000000034 31 6 0.000000303 0.000000212 0.000000095 32 1 -0.000000407 0.000000239 0.000000832 33 1 -0.000000160 0.000000187 0.000000600 34 1 0.000000019 0.000000104 0.000000060 35 1 0.000000144 -0.000000099 -0.000000270 36 1 -0.000000279 -0.000000721 -0.000000552 37 1 -0.000000490 -0.000000723 -0.000000406 38 1 -0.000000549 -0.000000774 -0.000000317 39 1 -0.000000099 -0.000000131 -0.000000057 40 1 0.000000012 -0.000000084 -0.000000181 41 1 0.000000391 0.000000533 0.000000235 42 1 0.000000589 0.000000767 0.000000268 43 1 0.000000361 0.000000392 0.000000088 44 1 -0.000000083 -0.000000020 0.000000137 45 1 -0.000000217 -0.000000086 0.000000128 46 1 0.000000348 0.000000146 -0.000000363 47 1 0.000000367 -0.000000025 -0.000000552 48 1 0.000000472 0.000000234 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000109 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= 8.64D-12 DEPred=-4.67D-11 R=-1.85D-01 Trust test=-1.85D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.86212038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.43636 0.56364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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0.00000 -0.00039 D98 -3.13522 0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12505 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 0.00000 0.01319 D103 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 0.00000 -0.01395 D106 3.12432 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13803 -0.00000 0.00000 -0.00000 0.00000 -3.13803 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.606973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973912 7.928215 6.666780 2 9 0 -2.010739 10.807693 2.820769 3 9 0 2.349006 9.406358 -0.071955 4 8 0 1.087307 8.425764 4.448292 5 7 0 1.127538 11.186761 5.096730 6 7 0 2.119165 10.907655 5.972515 7 7 0 2.735355 12.581970 4.589421 8 7 0 -0.487350 7.382553 6.488937 9 7 0 3.761483 4.252777 11.999768 10 6 0 3.055891 11.767476 5.628272 11 6 0 1.517496 12.184075 4.282652 12 6 0 -0.104802 10.428543 5.106729 13 6 0 -0.056368 9.192567 4.169298 14 6 0 -1.346839 8.332254 4.367481 15 6 0 -1.354434 7.107846 3.441616 16 6 0 -1.471177 7.876914 5.798354 17 6 0 -2.190574 7.235603 8.031510 18 6 0 -0.870985 7.018634 7.765203 19 6 0 2.981983 4.723839 11.286257 20 6 0 0.123611 6.437372 8.684350 21 6 0 -0.112478 6.380349 10.061750 22 6 0 0.818388 5.817837 10.916927 23 6 0 2.013420 5.306441 10.402805 24 6 0 2.264320 5.366705 9.029863 25 6 0 1.324679 5.928395 8.182151 26 6 0 0.058719 9.653790 2.719805 27 6 0 1.168853 9.310347 1.952772 28 6 0 1.266852 9.753460 0.645386 29 6 0 0.295523 10.538328 0.050613 30 6 0 -0.817124 10.888822 0.804703 31 6 0 -0.912046 10.444219 2.109796 32 1 0 4.002410 11.814518 6.147886 33 1 0 0.888655 12.583463 3.500072 34 1 0 0.945317 8.005926 5.317352 35 1 0 -2.208106 8.961267 4.132525 36 1 0 -2.740519 7.011490 8.932585 37 1 0 -1.024855 6.794604 10.475506 38 1 0 0.629622 5.779465 11.983392 39 1 0 3.192182 4.971462 8.633066 40 1 0 1.514425 5.970829 7.116918 41 1 0 1.950845 8.701007 2.384531 42 1 0 0.412441 10.864247 -0.975662 43 1 0 -1.611958 11.500826 0.395497 44 1 0 -0.927132 11.085599 4.823361 45 1 0 -0.254338 10.104947 6.136243 46 1 0 -0.464724 6.500675 3.615397 47 1 0 -2.238560 6.494286 3.627253 48 1 0 -1.365829 7.414838 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900091 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654325 4.233238 4.794380 0.000000 5 N 5.468552 3.895186 5.601529 2.836406 0.000000 6 N 5.941254 5.196114 6.232362 3.089947 1.352118 7 N 7.653011 5.366712 5.653512 4.473257 2.188389 8 N 2.551933 5.244783 7.428728 2.780659 4.360975 9 N 9.344258 12.670418 13.201553 9.032709 10.132608 10 C 7.223360 5.871456 6.210246 4.053975 2.082861 11 C 6.630924 4.059553 5.231609 3.786477 1.345149 12 C 4.113051 3.000328 5.821065 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875505 2.437282 3.847409 15 C 3.700999 3.808550 5.598554 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266226 17 C 1.719250 6.320126 9.538664 5.000044 5.935861 18 C 2.540900 6.332727 8.802875 4.100831 5.337427 19 C 8.190256 11.558765 12.301855 8.003237 9.138850 20 C 3.985957 7.618185 9.510002 4.777719 6.036190 21 C 4.702076 8.696929 10.858527 6.093777 7.020731 22 C 6.074454 9.922217 11.660866 6.979745 7.924368 23 C 6.760552 10.195337 11.253557 6.785579 7.969779 24 C 6.291627 9.296952 9.958366 5.633293 7.115817 25 C 4.977300 7.979786 9.015306 4.498322 6.099926 26 C 5.268118 2.371569 3.619470 2.356631 3.023599 27 C 6.426092 3.620120 2.345527 2.648917 3.661572 28 C 7.587672 4.072628 1.343918 4.032010 4.678485 29 C 7.827870 3.614576 2.348014 4.942613 5.155192 30 C 6.912371 2.344316 3.604249 4.792626 4.721438 31 C 5.598899 1.358205 4.058528 3.679693 3.692295 32 H 8.002603 6.945600 6.871637 4.782269 3.124723 33 H 6.827795 3.467174 4.998599 4.269080 2.134750 34 H 4.145762 4.777143 5.742490 0.975546 3.193680 35 H 2.841848 2.273531 6.216352 3.353538 4.124201 36 H 2.455347 7.231737 10.616986 6.063110 6.863566 37 H 4.426092 8.698957 11.377747 6.591602 7.270149 38 H 6.772662 10.779993 12.705984 7.999381 8.769999 39 H 7.115433 9.742421 9.805949 5.820226 7.443008 40 H 4.917231 7.367423 8.011197 3.651123 5.606852 41 H 6.571764 4.508056 2.586576 2.254011 3.769992 42 H 8.859717 4.504208 2.586969 5.985059 6.122853 43 H 7.344893 2.553704 4.504946 5.759096 5.450236 44 H 4.190056 2.293864 6.125116 3.357583 2.075243 45 H 3.523594 3.817220 6.768098 2.732919 2.039728 46 H 4.200575 4.644566 5.473265 2.609306 5.166144 47 H 3.440293 4.394064 6.573437 3.932697 5.958969 48 H 4.593684 3.479811 4.883596 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414403 6.405304 0.000000 9 N 9.127563 11.195608 7.630029 0.000000 10 C 1.317288 1.358439 5.702880 9.877475 0.000000 11 C 2.201565 1.317425 5.651700 11.291362 2.085883 12 C 2.434165 3.601575 3.366734 10.030066 3.471991 13 C 3.305459 4.411153 2.973654 10.014678 4.294754 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736714 6.928914 3.180167 10.371403 6.778243 16 C 4.701732 6.426039 1.299698 8.886656 5.971578 17 C 6.024722 8.043407 2.302629 7.750568 7.337494 18 C 5.222950 7.351325 1.381473 6.858664 6.522141 19 C 8.198774 10.327568 6.489940 1.156987 9.034991 20 C 5.596402 7.832352 2.467079 5.385032 6.807928 21 C 6.496043 8.747379 3.729603 4.825977 7.662599 22 C 7.214255 9.458625 4.874463 3.504821 8.268887 23 C 7.142286 9.340768 5.087481 2.591568 8.101103 24 C 6.330132 8.485249 4.253426 3.507517 7.291589 25 C 5.505155 7.692059 2.874891 4.829070 6.604109 26 C 4.049412 4.385668 4.434305 11.357778 4.680800 27 C 4.428636 4.484347 5.199634 11.543088 4.807047 28 C 5.516965 5.070737 6.545648 12.860898 5.664457 29 C 6.207333 5.543467 7.212753 13.939273 6.343557 30 C 5.943773 5.459940 6.686792 13.796023 6.248128 31 C 4.931897 4.901229 5.360134 12.569303 5.465821 32 H 2.097562 2.150169 6.317956 9.564648 1.080791 33 H 3.230396 2.144058 6.154361 12.243296 3.145152 34 H 3.197998 4.967323 1.952879 8.165268 4.324402 35 H 5.089131 6.144594 3.317531 10.940722 6.149937 36 H 6.896278 8.937478 3.344529 7.700270 8.193671 37 H 6.861413 9.070765 4.065382 5.629680 8.054664 38 H 8.040381 10.265427 5.831514 3.484193 9.062594 39 H 6.593048 8.630155 4.893833 3.489312 7.431901 40 H 5.103687 7.182346 2.528721 5.642978 6.180072 41 H 4.215597 4.531983 4.952702 10.747928 4.598502 42 H 7.154856 6.270299 8.285654 14.942872 7.170467 43 H 6.736190 6.136530 7.440089 14.699224 7.017254 44 H 3.260697 3.963289 4.084128 10.962271 4.120353 45 H 2.510909 4.179302 2.755017 9.206283 3.738937 46 H 5.626185 6.940560 3.005902 9.654613 6.647223 47 H 6.630826 7.919943 3.470589 10.541532 7.735750 48 H 6.094851 6.952458 4.187750 11.337959 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892658 3.919338 2.561358 1.535075 0.000000 16 C 5.457211 2.975926 2.527143 1.506716 2.481795 17 C 7.231258 4.806210 4.827134 3.916586 4.667181 18 C 6.671940 4.391127 4.280200 3.673765 4.351446 19 C 10.336843 8.958708 8.936007 8.923499 9.275042 20 C 7.371734 5.364792 5.292371 4.938437 5.488207 21 C 8.350930 6.398450 6.529373 6.144777 6.774798 22 C 9.221244 7.474576 7.595031 7.342053 7.890852 23 C 9.219765 7.666238 7.631684 7.541354 7.940129 24 C 8.340881 6.828317 6.606656 6.600966 6.881530 25 C 7.374063 5.634977 5.353980 5.240921 5.571483 26 C 3.312532 2.514833 1.525451 2.537102 2.999973 27 C 3.715940 3.580503 2.535355 3.621628 3.665330 28 C 4.381828 4.716010 3.805715 4.764997 4.657178 29 C 4.702324 5.073127 4.347236 5.118541 5.097986 30 C 4.384548 4.384825 3.844026 4.417015 4.640882 31 C 3.694736 3.103787 2.557414 3.121952 3.619508 32 H 3.128973 4.458040 5.221409 6.626497 7.627085 33 H 1.080455 2.865656 3.583170 4.880841 5.917536 34 H 4.342226 2.648808 1.931196 2.502544 3.100611 35 H 4.928401 2.743330 2.164446 1.092082 2.154363 36 H 8.155256 5.767185 5.886482 4.952468 5.664032 37 H 8.594265 6.547960 6.815897 6.306823 7.048571 38 H 10.055285 8.333175 8.554526 8.271955 8.869217 39 H 8.587925 7.285937 6.949534 7.077630 7.224057 40 H 6.829165 5.151113 4.640630 4.617636 4.799063 41 H 3.990291 3.823666 2.730554 3.865590 3.818436 42 H 5.532899 6.119875 5.430001 6.168892 6.061744 43 H 5.036893 5.061326 4.689296 5.087906 5.351956 44 H 2.734085 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056027 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434583 2.793469 24 C 5.540554 4.933109 3.762761 2.453494 2.418334 25 C 4.158850 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254691 5.767533 10.306988 6.776825 27 C 4.879856 7.248543 6.572461 10.556394 7.393285 28 C 6.129544 8.535117 7.920947 11.893985 8.770882 29 C 6.575779 8.987958 8.559432 12.933098 9.559749 30 C 5.868213 8.213350 7.964284 12.739828 9.098859 31 C 4.528702 6.855403 6.612106 11.493200 7.768666 32 H 6.751818 7.928906 7.026108 8.816000 7.098763 33 H 5.744781 7.656056 7.228761 11.259680 8.076910 34 H 2.467276 4.218277 3.204008 7.109707 3.804239 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821447 2.743446 2.723896 4.582591 2.157506 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870457 4.631784 2.673000 3.401125 40 H 3.779629 4.020342 2.684837 4.592614 2.146828 41 H 4.903422 7.154518 6.304342 9.804175 6.939059 42 H 7.639337 10.053452 9.635281 13.952126 10.629981 43 H 6.507182 8.765593 8.657462 13.624996 9.866907 44 H 3.397389 5.168266 5.019740 9.875333 6.133296 45 H 2.561054 3.946414 3.543881 8.121129 4.481830 46 H 2.769889 4.797992 4.201692 8.595291 5.103374 47 H 2.685929 4.466468 4.389514 9.436572 5.581874 48 H 3.436698 5.699852 5.407993 10.257117 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082094 9.041504 7.941071 6.731898 27 C 8.716779 9.626865 9.388696 8.175425 7.089926 28 C 10.096947 11.008851 10.748979 9.515146 8.452058 29 C 10.847954 11.858886 11.725685 10.547453 9.403858 30 C 10.320649 11.430086 11.458557 10.375082 9.144392 31 C 8.965932 10.097691 10.184749 9.151927 7.891077 32 H 7.860078 8.297104 8.025925 7.273310 6.779005 33 H 9.084961 10.039341 10.092961 9.195251 8.148736 34 H 5.125499 6.013242 5.855757 4.742150 3.559090 35 H 6.797684 8.066531 8.396157 7.543698 6.170766 36 H 2.929156 4.245968 5.260103 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077274 8.707451 7.441524 6.456923 42 H 11.924989 12.925352 12.764085 11.565594 10.443197 43 H 11.041023 12.202600 12.315031 11.278530 10.015378 44 H 7.088283 8.241827 8.554280 7.783686 6.553539 45 H 5.413166 6.510376 6.809694 6.096524 4.911478 46 H 6.457091 7.444795 7.323680 6.168469 4.938087 47 H 6.777607 7.933590 8.086929 7.122890 5.810680 48 H 7.837596 8.941651 8.944146 7.835878 6.553270 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647911 6.481415 7.248890 7.254959 33 H 3.143341 3.631244 4.037472 4.053782 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041555 4.089584 36 H 7.308633 8.323805 9.604951 10.027241 9.208454 37 H 8.336665 9.153050 10.518460 11.155145 10.503819 38 H 10.057354 10.647593 12.031171 12.851055 12.375852 39 H 8.167584 8.218644 9.506704 10.631985 10.600611 40 H 5.917591 6.159562 7.500020 8.501789 8.334677 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973028 4.903431 4.957167 4.024976 45 H 3.460288 4.489799 5.708508 6.125769 5.418165 46 H 3.319369 3.650637 4.732856 5.439513 5.223028 47 H 4.010414 4.727003 5.639296 5.963909 5.412876 48 H 2.673588 3.195729 3.931861 4.243824 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953885 4.925400 0.000000 35 H 2.823181 7.125533 4.807309 3.501509 0.000000 36 H 7.853496 8.734455 8.586616 5.257775 5.208231 37 H 9.127843 8.318727 9.264399 5.652913 6.806461 38 H 11.028353 9.047137 10.877877 7.035118 8.933794 39 H 9.452450 7.325298 9.465538 5.024970 8.083101 40 H 7.139345 6.424779 7.563074 2.775597 5.630858 41 H 3.363095 5.297708 4.176858 3.177368 4.518859 42 H 3.383894 8.033420 4.818162 6.932243 6.048320 43 H 2.131928 8.044222 4.130805 6.555810 4.557426 44 H 2.788374 5.156168 2.700328 3.637922 2.575060 45 H 4.093893 4.587229 3.794584 2.552575 3.023259 46 H 4.244817 7.389567 6.232595 2.674069 3.059627 47 H 4.434444 8.579520 6.846439 3.908781 2.518378 48 H 3.076382 7.890700 5.746276 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317574 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829102 10.120236 7.382046 5.480859 42 H 11.088654 12.237527 13.922617 11.609458 9.521017 43 H 9.711316 11.140009 13.116324 11.557244 9.248386 44 H 6.064030 7.097107 9.046800 8.298510 6.114121 45 H 4.854905 5.511921 7.326686 6.668230 4.602301 46 H 5.806261 6.889212 8.470010 6.394408 4.056897 47 H 5.354065 6.961454 8.863548 7.541227 5.151375 48 H 6.693215 8.111951 9.929919 8.103417 5.716847 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955848 4.499709 0.000000 45 H 4.572660 7.183337 6.061994 1.771437 0.000000 46 H 3.491627 6.394373 6.056848 4.763877 4.403374 47 H 4.895415 6.878314 5.991855 4.922466 4.823800 48 H 3.557338 5.139903 4.555420 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4943307549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000016 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2855 2398. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000090 -0.000000467 -0.000000473 2 9 0.000000096 0.000000087 -0.000000032 3 9 0.000000605 0.000000853 0.000000356 4 8 0.000000140 0.000000211 0.000000053 5 7 -0.000000298 -0.000000041 0.000000561 6 7 -0.000000308 0.000000153 0.000000327 7 7 -0.000000127 0.000000311 0.000000941 8 7 -0.000000019 -0.000000222 -0.000000278 9 7 -0.000000432 -0.000000452 -0.000000107 10 6 -0.000000290 0.000000331 0.000000679 11 6 -0.000000222 0.000000179 0.000000583 12 6 -0.000000038 0.000000094 0.000000190 13 6 0.000000082 0.000000086 0.000000038 14 6 0.000000152 -0.000000026 -0.000000235 15 6 0.000000351 0.000000097 -0.000000357 16 6 0.000000010 -0.000000210 -0.000000280 17 6 -0.000000245 -0.000000492 -0.000000455 18 6 -0.000000128 -0.000000389 -0.000000367 19 6 -0.000000371 -0.000000439 -0.000000117 20 6 -0.000000202 -0.000000401 -0.000000241 21 6 -0.000000365 -0.000000602 -0.000000291 22 6 -0.000000438 -0.000000612 -0.000000284 23 6 -0.000000288 -0.000000449 -0.000000173 24 6 -0.000000137 -0.000000239 -0.000000100 25 6 -0.000000067 -0.000000216 -0.000000201 26 6 0.000000243 0.000000313 0.000000075 27 6 0.000000363 0.000000499 0.000000196 28 6 0.000000483 0.000000658 0.000000275 29 6 0.000000474 0.000000632 0.000000235 30 6 0.000000354 0.000000428 0.000000155 31 6 0.000000245 0.000000292 0.000000062 32 1 -0.000000421 0.000000261 0.000000829 33 1 -0.000000191 0.000000315 0.000000474 34 1 0.000000067 0.000000066 0.000000039 35 1 0.000000127 -0.000000078 -0.000000267 36 1 -0.000000288 -0.000000699 -0.000000566 37 1 -0.000000465 -0.000000748 -0.000000376 38 1 -0.000000559 -0.000000773 -0.000000290 39 1 -0.000000053 -0.000000089 -0.000000064 40 1 0.000000044 -0.000000067 -0.000000161 41 1 0.000000367 0.000000522 0.000000230 42 1 0.000000583 0.000000771 0.000000285 43 1 0.000000345 0.000000421 0.000000114 44 1 -0.000000188 -0.000000043 0.000000130 45 1 -0.000000257 -0.000000140 0.000000135 46 1 0.000000436 0.000000136 -0.000000337 47 1 0.000000432 -0.000000020 -0.000000563 48 1 0.000000488 0.000000199 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000941 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 0.000000146 RMS 0.000000033 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= -5.14D-11 DEPred=-5.61D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.34597117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A62 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 -0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09356 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 0.00000 0.00000 3.14338 D1 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11399 -0.00000 0.00000 -0.00000 -0.00000 3.11398 D3 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11274 D5 1.23099 0.00000 0.00000 0.00000 0.00000 1.23099 D6 -0.87997 -0.00000 0.00000 0.00000 0.00000 -0.87997 D7 -2.97663 0.00000 0.00000 0.00000 0.00000 -2.97663 D8 0.00204 0.00000 0.00000 0.00000 0.00000 0.00205 D9 3.11376 0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D11 -3.13770 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0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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 0.000042 0.000004 NO Predicted change in Energy=-1.908217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973914 7.928235 6.666792 2 9 0 -2.010736 10.807697 2.820763 3 9 0 2.349005 9.406334 -0.071953 4 8 0 1.087304 8.425764 4.448295 5 7 0 1.127546 11.186765 5.096721 6 7 0 2.119182 10.907655 5.972494 7 7 0 2.735364 12.581967 4.589394 8 7 0 -0.487355 7.382563 6.488945 9 7 0 3.761484 4.252762 11.999760 10 6 0 3.055907 11.767472 5.628243 11 6 0 1.517501 12.184076 4.282637 12 6 0 -0.104795 10.428550 5.106728 13 6 0 -0.056369 9.192571 4.169301 14 6 0 -1.346843 8.332265 4.367490 15 6 0 -1.354448 7.107854 3.441630 16 6 0 -1.471181 7.876929 5.798365 17 6 0 -2.190576 7.235618 8.031521 18 6 0 -0.870988 7.018643 7.765212 19 6 0 2.981983 4.723829 11.286253 20 6 0 0.123608 6.437375 8.684356 21 6 0 -0.112513 6.380273 10.061747 22 6 0 0.818353 5.817757 10.916920 23 6 0 2.013420 5.306435 10.402804 24 6 0 2.264352 5.366778 9.029872 25 6 0 1.324710 5.928471 8.182163 26 6 0 0.058719 9.653787 2.719806 27 6 0 1.168852 9.310337 1.952775 28 6 0 1.266852 9.753443 0.645387 29 6 0 0.295526 10.538310 0.050610 30 6 0 -0.817121 10.888812 0.804697 31 6 0 -0.912043 10.444217 2.109793 32 1 0 4.002432 11.814511 6.147847 33 1 0 0.888654 12.583466 3.500063 34 1 0 0.945314 8.005929 5.317357 35 1 0 -2.208108 8.961282 4.132536 36 1 0 -2.740523 7.011511 8.932596 37 1 0 -1.024919 6.794466 10.475503 38 1 0 0.629560 5.779323 11.983378 39 1 0 3.192241 4.971593 8.633078 40 1 0 1.514483 5.970963 7.116937 41 1 0 1.950842 8.700998 2.384538 42 1 0 0.412444 10.864224 -0.975668 43 1 0 -1.611953 11.500816 0.395489 44 1 0 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6.320133 9.538663 5.000045 5.935870 18 C 2.540901 6.332735 8.802873 4.100833 5.337437 19 C 8.190259 11.558772 12.301843 8.003236 9.138861 20 C 3.985959 7.618193 9.509997 4.777720 6.036201 21 C 4.702076 8.696964 10.858545 6.093803 7.020798 22 C 6.074454 9.922248 11.660879 6.979766 7.924429 23 C 6.760556 10.195345 11.253547 6.785578 7.969791 24 C 6.291632 9.296935 9.958333 5.633265 7.115775 25 C 4.977306 7.979766 9.015273 4.498289 6.099876 26 C 5.268120 2.371570 3.619470 2.356630 3.023597 27 C 6.426093 3.620120 2.345527 2.648914 3.661569 28 C 7.587674 4.072628 1.343918 4.032007 4.678482 29 C 7.827873 3.614576 2.348014 4.942611 5.155190 30 C 6.912375 2.344316 3.604249 4.792625 4.721437 31 C 5.598903 1.358205 4.058528 3.679693 3.692295 32 H 8.002615 6.945600 6.871611 4.782264 3.124724 33 H 6.827795 3.467171 4.998608 4.269087 2.134751 34 H 4.145764 4.777145 5.742486 0.975546 3.193682 35 H 2.841848 2.273533 6.216356 3.353539 4.124199 36 H 2.455345 7.231743 10.616985 6.063111 6.863573 37 H 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3.180165 10.371398 6.778241 16 C 4.701736 6.426042 1.299697 8.886657 5.971582 17 C 6.024737 8.043417 2.302628 7.750572 7.337508 18 C 5.222965 7.351338 1.381474 6.858666 6.522156 19 C 8.198790 10.327587 6.489941 1.156987 9.035012 20 C 5.596419 7.832368 2.467080 5.385033 6.807947 21 C 6.496125 8.747460 3.729612 4.825977 7.662687 22 C 7.214330 9.458702 4.874469 3.504821 8.268970 23 C 7.142303 9.340787 5.087482 2.591568 8.101124 24 C 6.330083 8.485201 4.253420 3.507517 7.291538 25 C 5.505097 7.692005 2.874883 4.829070 6.604051 26 C 4.049404 4.385661 4.434305 11.357777 4.680792 27 C 4.428622 4.484337 5.199632 11.543081 4.807032 28 C 5.516950 5.070726 6.545646 12.860889 5.664440 29 C 6.207323 5.543456 7.212753 13.939268 6.343543 30 C 5.943766 5.459931 6.686793 13.796022 6.248118 31 C 4.931893 4.901222 5.360136 12.569305 5.465815 32 H 2.097562 2.150169 6.317966 9.564674 1.080792 33 H 3.230397 2.144057 6.154366 12.243310 3.145152 34 H 3.197997 4.967326 1.952881 8.165267 4.324403 35 H 5.089131 6.144590 3.317531 10.940722 6.149935 36 H 6.896294 8.937489 3.344529 7.700278 8.193687 37 H 6.861543 9.070896 4.065399 5.629678 8.054803 38 H 8.040490 10.265543 5.831524 3.484194 9.062717 39 H 6.592950 8.630058 4.893823 3.489313 7.431796 40 H 5.103561 7.182228 2.528704 5.642977 6.179945 41 H 4.215579 4.531974 4.952700 10.747917 4.598484 42 H 7.154844 6.270288 8.285653 14.942865 7.170453 43 H 6.736186 6.136521 7.440090 14.699225 7.017246 44 H 3.260699 3.963288 4.084129 10.962278 4.120354 45 H 2.510915 4.179304 2.755020 9.206291 3.738942 46 H 5.626180 6.940556 3.005901 9.654608 6.647219 47 H 6.630824 7.919941 3.470582 10.541521 7.735748 48 H 6.094851 6.952459 4.187750 11.337956 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800845 2.546286 1.563563 0.000000 15 C 5.892657 3.919338 2.561359 1.535076 0.000000 16 C 5.457212 2.975927 2.527143 1.506716 2.481794 17 C 7.231265 4.806216 4.827136 3.916585 4.667176 18 C 6.671949 4.391134 4.280203 3.673766 4.351443 19 C 10.336857 8.958715 8.936007 8.923499 9.275038 20 C 7.371746 5.364799 5.292373 4.938437 5.488202 21 C 8.350999 6.398502 6.529402 6.144787 6.774787 22 C 9.221309 7.474620 7.595055 7.342061 7.890842 23 C 9.219779 7.666246 7.631686 7.541355 7.940126 24 C 8.340838 6.828283 6.606631 6.600958 6.881534 25 C 7.374013 5.634936 5.353950 5.240912 5.571489 26 C 3.312529 2.514834 1.525452 2.537102 2.999974 27 C 3.715937 3.580502 2.535355 3.621629 3.665333 28 C 4.381824 4.716010 3.805715 4.764998 4.657180 29 C 4.702321 5.073129 4.347237 5.118542 5.097986 30 C 4.384544 4.384828 3.844026 4.417016 4.640881 31 C 3.694732 3.103790 2.557415 3.121953 3.619507 32 H 3.128973 4.458041 5.221406 6.626496 7.627083 33 H 1.080455 2.865655 3.583172 4.880840 5.917538 34 H 4.342229 2.648808 1.931196 2.502544 3.100612 35 H 4.928396 2.743328 2.164446 1.092082 2.154364 36 H 8.155262 5.767190 5.886482 4.952466 5.664026 37 H 8.594380 6.548048 6.815949 6.306844 7.048558 38 H 10.055382 8.333241 8.554563 8.271967 8.869202 39 H 8.587840 7.285875 6.949491 7.077616 7.224066 40 H 6.829058 5.151028 4.640570 4.617618 4.799080 41 H 3.990288 3.823663 2.730553 3.865591 3.818441 42 H 5.532895 6.119876 5.430002 6.168893 6.061744 43 H 5.036888 5.061329 4.689296 5.087907 5.351953 44 H 2.734082 1.090068 2.183940 2.822211 4.232529 45 H 3.301207 1.089484 2.177269 2.732127 4.177779 46 H 6.056024 4.216840 2.778457 2.167587 1.091074 47 H 6.849175 4.713826 3.512335 2.172840 1.092061 48 H 5.884247 4.246041 2.832838 2.175938 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607400 5.701692 0.000000 20 C 3.597862 2.533542 1.473743 4.228051 0.000000 21 C 4.718303 3.028495 2.501375 3.717409 1.398650 22 C 5.973421 4.403353 3.772170 2.452423 2.418872 23 C 6.320660 5.197915 4.267125 1.434582 2.793471 24 C 5.540550 4.933118 3.762762 2.453494 2.418335 25 C 4.158845 3.753474 2.486647 3.719286 1.397794 26 C 3.869798 6.254692 5.767535 10.306986 6.776826 27 C 4.879856 7.248542 6.572460 10.556387 7.393283 28 C 6.129544 8.535117 7.920947 11.893978 8.770880 29 C 6.575781 8.987959 8.559433 12.933094 9.559749 30 C 5.868215 8.213354 7.964287 12.739828 9.098861 31 C 4.528704 6.855407 6.612111 11.493202 7.768670 32 H 6.751824 7.928924 7.026126 8.816025 7.098785 33 H 5.744781 7.656060 7.228769 11.259693 8.076920 34 H 2.467277 4.218278 3.204010 7.109706 3.804240 35 H 2.119875 4.263837 4.331059 9.801465 5.703163 36 H 3.490499 1.079167 2.204086 6.596989 2.931638 37 H 4.821462 2.743432 2.723899 4.582589 2.157507 38 H 6.860572 5.068643 4.645480 2.670945 3.401848 39 H 6.182562 5.870468 4.631785 2.673000 3.401125 40 H 3.779620 4.020358 2.684840 4.592613 2.146829 41 H 4.903421 7.154516 6.304340 9.804165 6.939054 42 H 7.639338 10.053454 9.635282 13.952121 10.629980 43 H 6.507184 8.765597 8.657466 13.624997 9.866910 44 H 3.397389 5.168271 5.019745 9.875339 6.133302 45 H 2.561056 3.946421 3.543889 8.121137 4.481839 46 H 2.769889 4.797990 4.201690 8.595286 5.103370 47 H 2.685925 4.466457 4.389504 9.436562 5.581864 48 H 3.436698 5.699847 5.407991 10.257114 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040480 9.082117 9.041504 7.941045 6.731869 27 C 8.716800 9.626882 9.388691 8.175395 7.089894 28 C 10.096968 11.008867 10.748973 9.515115 8.452026 29 C 10.847979 11.858907 11.725682 10.547425 9.403829 30 C 10.320677 11.430110 11.458558 10.375058 9.144366 31 C 8.965962 10.097717 10.184752 9.151905 7.891052 32 H 7.860174 8.297196 8.025950 7.273256 6.778945 33 H 9.085024 10.039399 10.092974 9.195212 8.148692 34 H 5.125524 6.013262 5.855757 4.742125 3.559057 35 H 6.797696 8.066541 8.396158 7.543690 6.170756 36 H 2.929143 4.245962 5.260111 5.269097 4.273435 37 H 1.084082 2.132244 3.383936 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146301 40 H 3.389183 3.866256 3.389315 2.141649 1.082832 41 H 8.281470 9.077288 8.707443 7.441490 6.456888 42 H 11.925013 12.925372 12.764081 11.565565 10.443168 43 H 11.041052 12.202625 12.315033 11.278508 10.015354 44 H 7.088333 8.241870 8.554287 7.783654 6.553501 45 H 5.413222 6.510424 6.809703 6.096491 4.911436 46 H 6.457078 7.444783 7.323676 6.168475 4.938097 47 H 6.777578 7.933563 8.086919 7.122898 5.810693 48 H 7.837590 8.941644 8.944144 7.835881 6.553275 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654473 5.647893 6.481393 7.248872 7.254947 33 H 3.143345 3.631251 4.037479 4.053787 3.611996 34 H 3.201368 3.615503 4.998449 5.879949 5.637489 35 H 2.759325 4.034484 4.986289 5.041560 4.089588 36 H 7.308634 8.323804 9.604950 10.027242 9.208456 37 H 8.336715 9.153094 10.518504 11.155193 10.503872 38 H 10.057390 10.647624 12.031202 12.851089 12.375891 39 H 8.167539 8.218592 9.506651 10.631936 10.600567 40 H 5.917534 6.159501 7.499962 8.501735 8.334626 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024982 45 H 3.460289 4.489797 5.708508 6.125771 5.418168 46 H 3.319364 3.650633 4.732851 5.439506 5.223021 47 H 4.010417 4.727007 5.639301 5.963913 5.412879 48 H 2.673593 3.195738 3.931868 4.243827 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953885 4.925405 0.000000 35 H 2.823184 7.125531 4.807305 3.501509 0.000000 36 H 7.853499 8.734476 8.586619 5.257776 5.208228 37 H 9.127898 8.318876 9.264505 5.652957 6.806486 38 H 11.028393 9.047275 10.877966 7.035149 8.933809 39 H 9.452408 7.325183 9.465462 5.024926 8.083085 40 H 7.139294 6.424646 7.562978 2.775523 5.630838 41 H 3.363095 5.297686 4.176865 3.177363 4.518862 42 H 3.383894 8.033400 4.818167 6.932240 6.048325 43 H 2.131927 8.044212 4.130805 6.555809 4.557429 44 H 2.788378 5.156171 2.700324 3.637922 2.575056 45 H 4.093896 4.587235 3.794583 2.552576 3.023258 46 H 4.244812 7.389562 6.232595 2.674069 3.059627 47 H 4.434447 8.579518 6.846440 3.908779 2.518381 48 H 3.076381 7.890699 5.746281 3.772788 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317535 0.000000 38 H 4.709885 2.457947 0.000000 39 H 6.280817 4.949932 4.294680 0.000000 40 H 4.741775 4.290301 4.949956 2.472306 0.000000 41 H 8.230451 8.829141 10.120262 7.381991 5.480794 42 H 11.088655 12.237575 13.922651 11.609408 9.520963 43 H 9.711319 11.140064 13.116365 11.557202 9.248337 44 H 6.064033 7.097195 9.046866 8.298451 6.114044 45 H 4.854911 5.512018 7.326757 6.668169 4.602214 46 H 5.806258 6.889195 8.469992 6.394421 4.056923 47 H 5.354053 6.961413 8.863511 7.541248 5.151412 48 H 6.693209 8.111945 9.929909 8.103422 5.716859 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462836 5.955852 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491626 6.394366 6.056841 4.763873 4.403373 47 H 4.895420 6.878318 5.991857 4.922465 4.823799 48 H 3.557350 5.139906 4.555417 4.423387 4.740552 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724200 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942692934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000054 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2947 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000439 -0.000000498 2 9 0.000000201 0.000000058 0.000000121 3 9 0.000000510 0.000000898 0.000000449 4 8 -0.000000153 0.000000178 0.000000175 5 7 0.000000322 -0.000000212 0.000000189 6 7 -0.000000648 0.000000249 0.000000788 7 7 -0.000000437 0.000000327 0.000000647 8 7 0.000000199 -0.000000297 0.000000014 9 7 -0.000000338 -0.000000502 -0.000000006 10 6 -0.000000453 0.000000013 0.000000548 11 6 0.000000027 0.000000884 0.000000729 12 6 -0.000000362 -0.000000134 0.000000299 13 6 0.000000480 0.000000119 -0.000000269 14 6 0.000000004 -0.000000239 -0.000000252 15 6 0.000000736 0.000000151 -0.000000391 16 6 -0.000000107 -0.000000106 -0.000000436 17 6 -0.000000256 -0.000000729 -0.000000338 18 6 -0.000000195 -0.000000220 -0.000000524 19 6 -0.000000440 -0.000000405 -0.000000211 20 6 -0.000000151 -0.000000493 -0.000000104 21 6 -0.000000375 -0.000000466 -0.000000442 22 6 -0.000000174 -0.000000745 -0.000000226 23 6 -0.000000473 -0.000000334 -0.000000225 24 6 -0.000000007 -0.000000316 0.000000019 25 6 -0.000000379 -0.000000228 -0.000000142 26 6 0.000000041 0.000000381 0.000000168 27 6 0.000000293 0.000000603 0.000000141 28 6 0.000000652 0.000000566 0.000000096 29 6 0.000000451 0.000000693 0.000000381 30 6 0.000000348 0.000000454 0.000000017 31 6 0.000000249 0.000000115 0.000000211 32 1 -0.000000423 0.000000251 0.000000847 33 1 -0.000000183 0.000000163 0.000000575 34 1 0.000000014 0.000000061 0.000000090 35 1 0.000000170 -0.000000082 -0.000000360 36 1 -0.000000248 -0.000000746 -0.000000509 37 1 -0.000000501 -0.000000648 -0.000000463 38 1 -0.000000516 -0.000000747 -0.000000350 39 1 -0.000000145 -0.000000101 -0.000000032 40 1 -0.000000029 -0.000000042 -0.000000238 41 1 0.000000366 0.000000497 0.000000159 42 1 0.000000574 0.000000771 0.000000251 43 1 0.000000390 0.000000399 0.000000069 44 1 -0.000000162 0.000000055 0.000000084 45 1 -0.000000122 -0.000000099 0.000000124 46 1 0.000000299 0.000000164 -0.000000362 47 1 0.000000308 -0.000000033 -0.000000530 48 1 0.000000471 0.000000315 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 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 0.000000416 RMS 0.000000099 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 4.77D-11 DEPred=-1.91D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.02524841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36100 0.63900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 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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 0.000028 0.000004 NO Predicted change in Energy=-3.807068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973909 7.928230 6.666787 2 9 0 -2.010739 10.807690 2.820764 3 9 0 2.349009 9.406351 -0.071952 4 8 0 1.087308 8.425766 4.448295 5 7 0 1.127539 11.186767 5.096725 6 7 0 2.119170 10.907661 5.972505 7 7 0 2.735354 12.581976 4.589409 8 7 0 -0.487350 7.382557 6.488941 9 7 0 3.761479 4.252758 11.999763 10 6 0 3.055894 11.767482 5.628259 11 6 0 1.517493 12.184081 4.282645 12 6 0 -0.104800 10.428548 5.106727 13 6 0 -0.056367 9.192569 4.169299 14 6 0 -1.346839 8.332258 4.367485 15 6 0 -1.354436 7.107848 3.441624 16 6 0 -1.471177 7.876922 5.798359 17 6 0 -2.190572 7.235615 8.031517 18 6 0 -0.870984 7.018640 7.765208 19 6 0 2.981980 4.723825 11.286254 20 6 0 0.123611 6.437373 8.684353 21 6 0 -0.112489 6.380322 10.061751 22 6 0 0.818376 5.817805 10.916925 23 6 0 2.013418 5.306432 10.402804 24 6 0 2.264329 5.366725 9.029866 25 6 0 1.324689 5.928419 8.182155 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168855 9.310345 1.952774 28 6 0 1.266854 9.753453 0.645387 29 6 0 0.295525 10.538318 0.050611 30 6 0 -0.817124 10.888813 0.804698 31 6 0 -0.912045 10.444215 2.109793 32 1 0 4.002415 11.814524 6.147869 33 1 0 0.888649 12.583468 3.500067 34 1 0 0.945317 8.005930 5.317356 35 1 0 -2.208105 8.961272 4.132529 36 1 0 -2.740518 7.011507 8.932593 37 1 0 -1.024875 6.794557 10.475507 38 1 0 0.629600 5.779410 11.983387 39 1 0 3.192199 4.971499 8.633068 40 1 0 1.514444 5.970874 7.116925 41 1 0 1.950847 8.701007 2.384536 42 1 0 0.412443 10.864234 -0.975666 43 1 0 -1.611958 11.500815 0.395490 44 1 0 -0.927131 11.085603 4.823358 45 1 0 -0.254336 10.104955 6.136242 46 1 0 -0.464725 6.500677 3.615405 47 1 0 -2.238562 6.494288 3.627264 48 1 0 -1.365832 7.414836 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900090 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468550 3.895188 5.601526 2.836407 0.000000 6 N 5.941254 5.196116 6.232353 3.089945 1.352118 7 N 7.653009 5.366712 5.653507 4.473259 2.188389 8 N 2.551933 5.244785 7.428728 2.780660 4.360980 9 N 9.344259 12.670425 13.201549 9.032711 10.132624 10 C 7.223360 5.871456 6.210236 4.053975 2.082861 11 C 6.630920 4.059553 5.231608 3.786480 1.345149 12 C 4.113048 3.000330 5.821064 2.421939 1.446947 13 C 4.043273 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875506 2.437282 3.847409 15 C 3.701000 3.808547 5.598557 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266227 17 C 1.719250 6.320127 9.538664 5.000043 5.935863 18 C 2.540900 6.332730 8.802875 4.100832 5.337432 19 C 8.190256 11.558771 12.301852 8.003239 9.138865 20 C 3.985958 7.618189 9.510001 4.777720 6.036199 21 C 4.702076 8.696944 10.858534 6.093787 7.020760 22 C 6.074454 9.922231 11.660872 6.979753 7.924397 23 C 6.760553 10.195343 11.253554 6.785581 7.969793 24 C 6.291628 9.296948 9.958355 5.633285 7.115812 25 C 4.977302 7.979780 9.015295 4.498311 6.099916 26 C 5.268117 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648916 3.661570 28 C 7.587673 4.072628 1.343918 4.032009 4.678483 29 C 7.827870 3.614576 2.348014 4.942613 5.155191 30 C 6.912371 2.344316 3.604249 4.792625 4.721438 31 C 5.598898 1.358205 4.058528 3.679693 3.692296 32 H 8.002604 6.945601 6.871625 4.782267 3.124724 33 H 6.827791 3.467174 4.998604 4.269085 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193682 35 H 2.841847 2.273530 6.216354 3.353538 4.124200 36 H 2.455347 7.231738 10.616986 6.063110 6.863566 37 H 4.426092 8.698980 11.377762 6.591619 7.270192 38 H 6.772661 10.780012 12.705994 7.999395 8.770039 39 H 7.115435 9.742411 9.805930 5.820211 7.442990 40 H 4.917233 7.367408 8.011177 3.651099 5.606821 41 H 6.571765 4.508057 2.586576 2.254010 3.769988 42 H 8.859717 4.504208 2.586969 5.985058 6.122852 43 H 7.344892 2.553704 4.504946 5.759096 5.450236 44 H 4.190053 2.293867 6.125116 3.357583 2.075242 45 H 3.523591 3.817222 6.768096 2.732919 2.039728 46 H 4.200577 4.644564 5.473266 2.609306 5.166144 47 H 3.440295 4.394062 6.573440 3.932697 5.958969 48 H 4.593685 3.479807 4.883601 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414410 6.405310 0.000000 9 N 9.127582 11.195631 7.630030 0.000000 10 C 1.317289 1.358439 5.702887 9.877500 0.000000 11 C 2.201565 1.317425 5.651705 11.291381 2.085883 12 C 2.434166 3.601575 3.366737 10.030077 3.471991 13 C 3.305458 4.411153 2.973656 10.014682 4.294753 14 C 4.606735 5.896919 2.478150 10.049323 5.724890 15 C 5.736713 6.928915 3.180164 10.371397 6.778242 16 C 4.701733 6.426040 1.299697 8.886656 5.971580 17 C 6.024726 8.043409 2.302628 7.750569 7.337498 18 C 5.222958 7.351332 1.381473 6.858664 6.522149 19 C 8.198793 10.327589 6.489940 1.156987 9.035014 20 C 5.596414 7.832364 2.467080 5.385032 6.807941 21 C 6.496078 8.747414 3.729607 4.825977 7.662636 22 C 7.214291 9.458662 4.874465 3.504821 8.268926 23 C 7.142304 9.340787 5.087481 2.591568 8.101124 24 C 6.330127 8.485245 4.253424 3.507516 7.291584 25 C 5.505144 7.692049 2.874888 4.829069 6.604098 26 C 4.049409 4.385666 4.434306 11.357780 4.680797 27 C 4.428630 4.484343 5.199634 11.543088 4.807040 28 C 5.516958 5.070733 6.545648 12.860896 5.664449 29 C 6.207329 5.543463 7.212754 13.939273 6.343551 30 C 5.943770 5.459938 6.686793 13.796025 6.248125 31 C 4.931895 4.901228 5.360135 12.569307 5.465819 32 H 2.097562 2.150169 6.317963 9.564676 1.080791 33 H 3.230396 2.144058 6.154366 12.243313 3.145152 34 H 3.197999 4.967327 1.952880 8.165270 4.324404 35 H 5.089131 6.144593 3.317531 10.940723 6.149936 36 H 6.896282 8.937479 3.344529 7.700272 8.193675 37 H 6.861462 9.070815 4.065389 5.629679 8.054717 38 H 8.040428 10.265477 5.831518 3.484193 9.062647 39 H 6.593027 8.630136 4.893829 3.489312 7.431880 40 H 5.103652 7.182314 2.528714 5.642978 6.180037 41 H 4.215588 4.531979 4.952702 10.747926 4.598493 42 H 7.154851 6.270296 8.285654 14.942872 7.170461 43 H 6.736189 6.136528 7.440090 14.699228 7.017252 44 H 3.260698 3.963288 4.084131 10.962282 4.120353 45 H 2.510911 4.179302 2.755021 9.206294 3.738938 46 H 5.626183 6.940560 3.005899 9.654605 6.647223 47 H 6.630825 7.919943 3.470585 10.541522 7.735749 48 H 6.094850 6.952459 4.187748 11.337953 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892659 3.919338 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231259 4.806211 4.827134 3.916586 4.667180 18 C 6.671945 4.391131 4.280202 3.673765 4.351444 19 C 10.336860 8.958718 8.936010 8.923498 9.275036 20 C 7.371743 5.364798 5.292373 4.938437 5.488203 21 C 8.350960 6.398473 6.529385 6.144781 6.774792 22 C 9.221275 7.474597 7.595042 7.342056 7.890846 23 C 9.219780 7.666248 7.631688 7.541354 7.940124 24 C 8.340876 6.828312 6.606650 6.600963 6.881527 25 C 7.374053 5.634967 5.353971 5.240917 5.571481 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764998 4.657180 29 C 4.702324 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384826 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221408 6.626497 7.627084 33 H 1.080455 2.865655 3.583172 4.880841 5.917539 34 H 4.342230 2.648809 1.931196 2.502543 3.100610 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155256 5.767185 5.886481 4.952467 5.664031 37 H 8.594309 6.547994 6.815917 6.306831 7.048566 38 H 10.055327 8.333204 8.554541 8.271959 8.869209 39 H 8.587908 7.285922 6.949521 7.077624 7.224055 40 H 6.829136 5.151088 4.640610 4.617629 4.799064 41 H 3.990291 3.823664 2.730554 3.865591 3.818440 42 H 5.532899 6.119875 5.430001 6.168893 6.061744 43 H 5.036893 5.061328 4.689296 5.087906 5.351953 44 H 2.734083 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056028 4.216842 2.778459 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306990 6.776826 27 C 4.879856 7.248543 6.572461 10.556393 7.393285 28 C 6.129544 8.535117 7.920947 11.893984 8.770882 29 C 6.575780 8.987958 8.559433 12.933099 9.559750 30 C 5.868213 8.213351 7.964285 12.739831 9.098861 31 C 4.528702 6.855404 6.612108 11.493204 7.768668 32 H 6.751820 7.928911 7.026116 8.816026 7.098777 33 H 5.744781 7.656055 7.228766 11.259695 8.076918 34 H 2.467276 4.218276 3.204009 7.109708 3.804240 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821453 2.743441 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631784 2.673000 3.401125 40 H 3.779625 4.020348 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804173 6.939059 42 H 7.639337 10.053452 9.635282 13.952126 10.629981 43 H 6.507182 8.765594 8.657464 13.624999 9.866909 44 H 3.397389 5.168266 5.019743 9.875343 6.133301 45 H 2.561054 3.946415 3.543886 8.121140 4.481838 46 H 2.769888 4.797992 4.201690 8.595283 5.103369 47 H 2.685928 4.466466 4.389510 9.436563 5.581868 48 H 3.436698 5.699851 5.407991 10.257112 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040464 9.082104 9.041506 7.941063 6.731889 27 C 8.716787 9.626872 9.388696 8.175416 7.089915 28 C 10.096955 11.008858 10.748979 9.515137 8.452048 29 C 10.847964 11.858895 11.725685 10.547444 9.403848 30 C 10.320660 11.430097 11.458559 10.375075 9.144384 31 C 8.965944 10.097703 10.184753 9.151921 7.891070 32 H 7.860119 8.297147 8.025948 7.273305 6.778995 33 H 9.084988 10.039369 10.092975 9.195246 8.148728 34 H 5.125508 6.013250 5.855759 4.742144 3.559080 35 H 6.797689 8.066536 8.396158 7.543695 6.170762 36 H 2.929151 4.245965 5.260105 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281459 9.077280 8.707450 7.441513 6.456912 42 H 11.924998 12.925360 12.764085 11.565585 10.443187 43 H 11.041035 12.202611 12.315034 11.278524 10.015371 44 H 7.088305 8.241848 8.554289 7.783681 6.553530 45 H 5.413190 6.510399 6.809705 6.096520 4.911469 46 H 6.457083 7.444787 7.323674 6.168465 4.938086 47 H 6.777595 7.933577 8.086920 7.122887 5.810680 48 H 7.837592 8.941646 8.944142 7.835875 6.553268 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481405 7.248882 7.254955 33 H 3.143345 3.631249 4.037477 4.053786 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089585 36 H 7.308633 8.323804 9.604951 10.027240 9.208454 37 H 8.336683 9.153066 10.518476 11.155163 10.503839 38 H 10.057369 10.647606 12.031183 12.851069 12.375868 39 H 8.167570 8.218627 9.506686 10.631969 10.600597 40 H 5.917572 6.159542 7.500000 8.501771 8.334659 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650638 4.732856 5.439511 5.223026 47 H 4.010415 4.727005 5.639299 5.963910 5.412875 48 H 2.673589 3.195733 3.931864 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953887 4.925404 0.000000 35 H 2.823182 7.125532 4.807308 3.501509 0.000000 36 H 7.853496 8.734461 8.586614 5.257774 5.208230 37 H 9.127864 8.318784 9.264439 5.652929 6.806472 38 H 11.028370 9.047196 10.877915 7.035129 8.933801 39 H 9.452437 7.325275 9.465522 5.024957 8.083095 40 H 7.139328 6.424743 7.563047 2.775573 5.630850 41 H 3.363095 5.297698 4.176862 3.177366 4.518861 42 H 3.383894 8.033412 4.818166 6.932242 6.048321 43 H 2.131928 8.044219 4.130808 6.555809 4.557426 44 H 2.788376 5.156169 2.700325 3.637923 2.575058 45 H 4.093894 4.587231 3.794583 2.552577 3.023259 46 H 4.244815 7.389566 6.232597 2.674068 3.059627 47 H 4.434444 8.579520 6.846440 3.908779 2.518378 48 H 3.076380 7.890699 5.746279 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317559 0.000000 38 H 4.709894 2.457949 0.000000 39 H 6.280802 4.949933 4.294679 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829116 10.120246 7.382028 5.480838 42 H 11.088654 12.237545 13.922631 11.609442 9.520998 43 H 9.711316 11.140030 13.116342 11.557231 9.248369 44 H 6.064029 7.097142 9.046829 8.298496 6.114098 45 H 4.854905 5.511958 7.326718 6.668216 4.602276 46 H 5.806261 6.889204 8.470000 6.394405 4.056900 47 H 5.354063 6.961439 8.863532 7.541228 5.151383 48 H 6.693214 8.111948 9.929913 8.103413 5.716846 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491630 6.394371 6.056845 4.763876 4.403374 47 H 4.895419 6.878315 5.991853 4.922465 4.823800 48 H 3.557344 5.139904 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941407795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3099 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1332 709. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000091 -0.000000449 -0.000000476 2 9 0.000000092 0.000000097 0.000000026 3 9 0.000000584 0.000000859 0.000000376 4 8 0.000000037 0.000000185 0.000000144 5 7 -0.000000076 0.000000266 0.000000366 6 7 -0.000000361 0.000000015 0.000000428 7 7 -0.000000432 0.000000443 0.000000695 8 7 -0.000000057 -0.000000206 -0.000000271 9 7 -0.000000463 -0.000000438 -0.000000130 10 6 -0.000000302 0.000000144 0.000000853 11 6 -0.000000215 0.000000180 0.000000535 12 6 -0.000000177 0.000000029 0.000000230 13 6 0.000000198 0.000000093 -0.000000012 14 6 0.000000126 -0.000000032 -0.000000229 15 6 0.000000460 0.000000095 -0.000000371 16 6 0.000000149 -0.000000243 -0.000000250 17 6 -0.000000322 -0.000000551 -0.000000376 18 6 -0.000000071 -0.000000341 -0.000000511 19 6 -0.000000249 -0.000000503 -0.000000024 20 6 -0.000000183 -0.000000447 -0.000000168 21 6 -0.000000404 -0.000000555 -0.000000324 22 6 -0.000000463 -0.000000604 -0.000000251 23 6 -0.000000327 -0.000000425 -0.000000149 24 6 -0.000000086 -0.000000256 -0.000000147 25 6 -0.000000189 -0.000000193 -0.000000267 26 6 0.000000174 0.000000324 0.000000132 27 6 0.000000350 0.000000515 0.000000188 28 6 0.000000495 0.000000662 0.000000208 29 6 0.000000475 0.000000644 0.000000277 30 6 0.000000358 0.000000438 0.000000127 31 6 0.000000314 0.000000235 0.000000038 32 1 -0.000000356 0.000000272 0.000000864 33 1 -0.000000092 0.000000237 0.000000609 34 1 0.000000068 0.000000094 -0.000000024 35 1 0.000000128 -0.000000085 -0.000000286 36 1 -0.000000275 -0.000000704 -0.000000542 37 1 -0.000000460 -0.000000739 -0.000000407 38 1 -0.000000550 -0.000000783 -0.000000286 39 1 -0.000000036 -0.000000094 -0.000000060 40 1 0.000000031 -0.000000045 -0.000000154 41 1 0.000000365 0.000000514 0.000000214 42 1 0.000000576 0.000000766 0.000000290 43 1 0.000000358 0.000000409 0.000000107 44 1 -0.000000152 -0.000000039 0.000000140 45 1 -0.000000217 -0.000000127 0.000000110 46 1 0.000000395 0.000000151 -0.000000345 47 1 0.000000391 -0.000000034 -0.000000557 48 1 0.000000483 0.000000225 -0.000000339 ------------------------------------------------------------------- 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 0.000000157 RMS 0.000000038 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -2.23D-11 DEPred=-3.81D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.72659267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.70144 0.29856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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0.00000 -0.00039 D98 -3.13521 -0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13803 0.00000 -0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 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 0.000008 0.000004 NO Predicted change in Energy=-4.911291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973908 7.928236 6.666791 2 9 0 -2.010739 10.807690 2.820763 3 9 0 2.349009 9.406347 -0.071952 4 8 0 1.087308 8.425767 4.448296 5 7 0 1.127540 11.186769 5.096722 6 7 0 2.119173 10.907664 5.972500 7 7 0 2.735353 12.581979 4.589402 8 7 0 -0.487350 7.382559 6.488943 9 7 0 3.761477 4.252749 11.999761 10 6 0 3.055896 11.767485 5.628252 11 6 0 1.517492 12.184084 4.282641 12 6 0 -0.104798 10.428550 5.106727 13 6 0 -0.056367 9.192570 4.169300 14 6 0 -1.346839 8.332260 4.367487 15 6 0 -1.354437 7.107849 3.441627 16 6 0 -1.471176 7.876925 5.798362 17 6 0 -2.190571 7.235620 8.031520 18 6 0 -0.870984 7.018643 7.765210 19 6 0 2.981978 4.723819 11.286253 20 6 0 0.123610 6.437373 8.684355 21 6 0 -0.112496 6.380307 10.061751 22 6 0 0.818369 5.817788 10.916924 23 6 0 2.013417 5.306428 10.402804 24 6 0 2.264334 5.366736 9.029868 25 6 0 1.324695 5.928432 8.182158 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168855 9.310343 1.952774 28 6 0 1.266854 9.753450 0.645387 29 6 0 0.295525 10.538314 0.050610 30 6 0 -0.817124 10.888810 0.804697 31 6 0 -0.912045 10.444214 2.109792 32 1 0 4.002419 11.814528 6.147859 33 1 0 0.888646 12.583471 3.500065 34 1 0 0.945317 8.005931 5.317357 35 1 0 -2.208105 8.961274 4.132531 36 1 0 -2.740517 7.011514 8.932596 37 1 0 -1.024887 6.794532 10.475507 38 1 0 0.629588 5.779382 11.983385 39 1 0 3.192209 4.971521 8.633071 40 1 0 1.514455 5.970898 7.116929 41 1 0 1.950847 8.701006 2.384537 42 1 0 0.412442 10.864228 -0.975668 43 1 0 -1.611958 11.500811 0.395488 44 1 0 -0.927130 11.085604 4.823357 45 1 0 -0.254333 10.104958 6.136242 46 1 0 -0.464726 6.500678 3.615408 47 1 0 -2.238563 6.494289 3.627268 48 1 0 -1.365834 7.414837 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900089 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794379 0.000000 5 N 5.468549 3.895187 5.601525 2.836408 0.000000 6 N 5.941255 5.196115 6.232350 3.089944 1.352118 7 N 7.653008 5.366710 5.653506 4.473261 2.188389 8 N 2.551934 5.244786 7.428728 2.780660 4.360983 9 N 9.344260 12.670427 13.201549 9.032712 10.132631 10 C 7.223360 5.871455 6.210233 4.053975 2.082861 11 C 6.630919 4.059552 5.231609 3.786482 1.345149 12 C 4.113048 3.000331 5.821064 2.421939 1.446947 13 C 4.043272 2.871713 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701001 3.808546 5.598557 2.951679 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266227 17 C 1.719250 6.320127 9.538664 5.000044 5.935864 18 C 2.540901 6.332731 8.802875 4.100832 5.337435 19 C 8.190257 11.558773 12.301852 8.003240 9.138872 20 C 3.985958 7.618190 9.510001 4.777721 6.036203 21 C 4.702076 8.696950 10.858538 6.093792 7.020775 22 C 6.074454 9.922237 11.660875 6.979759 7.924412 23 C 6.760554 10.195345 11.253554 6.785582 7.969799 24 C 6.291629 9.296946 9.958351 5.633281 7.115808 25 C 4.977303 7.979776 9.015290 4.498306 6.099910 26 C 5.268117 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587673 4.072628 1.343918 4.032009 4.678482 29 C 7.827870 3.614576 2.348014 4.942613 5.155191 30 C 6.912370 2.344316 3.604249 4.792625 4.721438 31 C 5.598898 1.358205 4.058528 3.679693 3.692295 32 H 8.002605 6.945600 6.871620 4.782268 3.124724 33 H 6.827788 3.467172 4.998608 4.269088 2.134750 34 H 4.145761 4.777143 5.742488 0.975546 3.193684 35 H 2.841847 2.273530 6.216354 3.353539 4.124199 36 H 2.455346 7.231738 10.616986 6.063110 6.863567 37 H 4.426092 8.698991 11.377770 6.591628 7.270215 38 H 6.772661 10.780021 12.706001 7.999402 8.770059 39 H 7.115436 9.742405 9.805922 5.820203 7.442979 40 H 4.917235 7.367400 8.011167 3.651087 5.606804 41 H 6.571765 4.508057 2.586576 2.254010 3.769987 42 H 8.859717 4.504208 2.586969 5.985058 6.122851 43 H 7.344892 2.553704 4.504946 5.759096 5.450236 44 H 4.190050 2.293868 6.125116 3.357583 2.075242 45 H 3.523591 3.817224 6.768096 2.732918 2.039728 46 H 4.200578 4.644563 5.473266 2.609306 5.166145 47 H 3.440296 4.394061 6.573441 3.932697 5.958969 48 H 4.593685 3.479806 4.883602 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414413 6.405314 0.000000 9 N 9.127592 11.195643 7.630030 0.000000 10 C 1.317289 1.358439 5.702891 9.877512 0.000000 11 C 2.201565 1.317425 5.651708 11.291390 2.085883 12 C 2.434166 3.601575 3.366739 10.030081 3.471991 13 C 3.305457 4.411153 2.973656 10.014683 4.294753 14 C 4.606735 5.896918 2.478150 10.049324 5.724891 15 C 5.736713 6.928915 3.180163 10.371395 6.778242 16 C 4.701735 6.426041 1.299697 8.886656 5.971581 17 C 6.024729 8.043411 2.302628 7.750570 7.337501 18 C 5.222963 7.351336 1.381473 6.858665 6.522153 19 C 8.198802 10.327600 6.489940 1.156987 9.035025 20 C 5.596421 7.832370 2.467080 5.385032 6.807948 21 C 6.496097 8.747432 3.729608 4.825977 7.662656 22 C 7.214309 9.458681 4.874467 3.504821 8.268947 23 C 7.142312 9.340796 5.087481 2.591568 8.101134 24 C 6.330123 8.485242 4.253423 3.507517 7.291581 25 C 5.505137 7.692044 2.874886 4.829070 6.604093 26 C 4.049407 4.385665 4.434306 11.357782 4.680795 27 C 4.428626 4.484342 5.199634 11.543089 4.807037 28 C 5.516955 5.070732 6.545648 12.860897 5.664446 29 C 6.207326 5.543462 7.212754 13.939274 6.343548 30 C 5.943768 5.459936 6.686793 13.796027 6.248122 31 C 4.931894 4.901226 5.360136 12.569309 5.465817 32 H 2.097562 2.150169 6.317967 9.564690 1.080792 33 H 3.230396 2.144058 6.154368 12.243321 3.145152 34 H 3.198000 4.967330 1.952881 8.165272 4.324406 35 H 5.089131 6.144592 3.317531 10.940723 6.149935 36 H 6.896285 8.937481 3.344529 7.700273 8.193678 37 H 6.861489 9.070842 4.065392 5.629679 8.054746 38 H 8.040453 10.265504 5.831520 3.484193 9.062675 39 H 6.593014 8.630125 4.893827 3.489313 7.431867 40 H 5.103632 7.182296 2.528710 5.642978 6.180018 41 H 4.215585 4.531979 4.952702 10.747926 4.598491 42 H 7.154848 6.270294 8.285654 14.942873 7.170458 43 H 6.736188 6.136526 7.440090 14.699230 7.017250 44 H 3.260698 3.963288 4.084131 10.962286 4.120353 45 H 2.510912 4.179302 2.755023 9.206298 3.738939 46 H 5.626183 6.940561 3.005898 9.654603 6.647223 47 H 6.630825 7.919943 3.470583 10.541519 7.735750 48 H 6.094850 6.952459 4.187748 11.337951 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231260 4.806211 4.827134 3.916586 4.667180 18 C 6.671948 4.391132 4.280203 3.673765 4.351443 19 C 10.336869 8.958722 8.936012 8.923499 9.275034 20 C 7.371748 5.364801 5.292374 4.938437 5.488202 21 C 8.350975 6.398483 6.529391 6.144783 6.774790 22 C 9.221291 7.474607 7.595047 7.342058 7.890843 23 C 9.219788 7.666251 7.631689 7.541355 7.940123 24 C 8.340873 6.828308 6.606646 6.600961 6.881527 25 C 7.374048 5.634962 5.353967 5.240915 5.571482 26 C 3.312532 2.514834 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764998 4.657180 29 C 4.702324 5.073128 4.347236 5.118541 5.097985 30 C 4.384548 4.384827 3.844026 4.417015 4.640880 31 C 3.694735 3.103789 2.557415 3.121951 3.619506 32 H 3.128973 4.458040 5.221407 6.626497 7.627084 33 H 1.080455 2.865655 3.583173 4.880841 5.917539 34 H 4.342232 2.648809 1.931196 2.502543 3.100610 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155256 5.767185 5.886481 4.952467 5.664031 37 H 8.594332 6.548011 6.815927 6.306835 7.048563 38 H 10.055349 8.333218 8.554550 8.271962 8.869206 39 H 8.587897 7.285913 6.949515 7.077622 7.224056 40 H 6.829119 5.151073 4.640600 4.617625 4.799067 41 H 3.990292 3.823664 2.730554 3.865592 3.818441 42 H 5.532898 6.119875 5.430001 6.168892 6.061743 43 H 5.036892 5.061328 4.689296 5.087905 5.351952 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216842 2.778459 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607398 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228051 0.000000 21 C 4.718301 3.028497 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772170 2.452423 2.418872 23 C 6.320659 5.197912 4.267125 1.434582 2.793470 24 C 5.540552 4.933113 3.762761 2.453494 2.418334 25 C 4.158846 3.753469 2.486647 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306991 6.776827 27 C 4.879856 7.248543 6.572461 10.556394 7.393286 28 C 6.129544 8.535117 7.920948 11.893985 8.770882 29 C 6.575780 8.987958 8.559433 12.933100 9.559750 30 C 5.868213 8.213351 7.964286 12.739832 9.098862 31 C 4.528703 6.855404 6.612108 11.493206 7.768670 32 H 6.751822 7.928915 7.026122 8.816039 7.098785 33 H 5.744781 7.656055 7.228768 11.259703 8.076922 34 H 2.467275 4.218277 3.204009 7.109710 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490499 1.079167 2.204086 6.596985 2.931636 37 H 4.821456 2.743438 2.723898 4.582590 2.157506 38 H 6.860569 5.068645 4.645480 2.670945 3.401848 39 H 6.182565 5.870463 4.631785 2.673000 3.401125 40 H 3.779623 4.020351 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804173 6.939059 42 H 7.639337 10.053452 9.635282 13.952127 10.629981 43 H 6.507182 8.765594 8.657464 13.625001 9.866910 44 H 3.397388 5.168266 5.019744 9.875346 6.133303 45 H 2.561055 3.946416 3.543888 8.121144 4.481841 46 H 2.769888 4.797992 4.201689 8.595281 5.103368 47 H 2.685928 4.466465 4.389508 9.436560 5.581866 48 H 3.436698 5.699851 5.407991 10.257110 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384571 0.000000 26 C 8.040470 9.082110 9.041507 7.941060 6.731884 27 C 8.716792 9.626877 9.388697 8.175412 7.089911 28 C 10.096960 11.008862 10.748979 9.515132 8.452043 29 C 10.847969 11.858900 11.725686 10.547440 9.403844 30 C 10.320666 11.430102 11.458561 10.375072 9.144379 31 C 8.965950 10.097708 10.184754 9.151918 7.891066 32 H 7.860141 8.297171 8.025961 7.273303 6.778990 33 H 9.085001 10.039383 10.092981 9.195243 8.148723 34 H 5.125514 6.013255 5.855760 4.742140 3.559075 35 H 6.797692 8.066538 8.396158 7.543694 6.170760 36 H 2.929148 4.245964 5.260107 5.269088 4.273426 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281464 9.077284 8.707450 7.441509 6.456907 42 H 11.925003 12.925365 12.764086 11.565581 10.443183 43 H 11.041041 12.202617 12.315036 11.278521 10.015367 44 H 7.088315 8.241857 8.554293 7.783677 6.553524 45 H 5.413202 6.510410 6.809709 6.096515 4.911463 46 H 6.457080 7.444783 7.323672 6.168465 4.938086 47 H 6.777589 7.933572 8.086917 7.122888 5.810682 48 H 7.837591 8.941644 8.944140 7.835874 6.553268 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481401 7.248878 7.254952 33 H 3.143346 3.631252 4.037480 4.053788 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089585 36 H 7.308632 8.323804 9.604951 10.027240 9.208453 37 H 8.336693 9.153075 10.518485 11.155172 10.503849 38 H 10.057377 10.647613 12.031190 12.851076 12.375876 39 H 8.167563 8.218620 9.506679 10.631962 10.600590 40 H 5.917562 6.159531 7.499991 8.501761 8.334650 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319367 3.650638 4.732856 5.439510 5.223025 47 H 4.010415 4.727006 5.639299 5.963910 5.412875 48 H 2.673589 3.195734 3.931865 4.243825 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953889 4.925407 0.000000 35 H 2.823182 7.125532 4.807306 3.501509 0.000000 36 H 7.853495 8.734465 8.586613 5.257775 5.208229 37 H 9.127874 8.318815 9.264460 5.652937 6.806476 38 H 11.028378 9.047228 10.877935 7.035136 8.933804 39 H 9.452430 7.325262 9.465513 5.024951 8.083092 40 H 7.139319 6.424723 7.563033 2.775560 5.630846 41 H 3.363095 5.297694 4.176866 3.177366 4.518861 42 H 3.383894 8.033408 4.818169 6.932242 6.048322 43 H 2.131928 8.044217 4.130808 6.555809 4.557426 44 H 2.788377 5.156169 2.700324 3.637923 2.575057 45 H 4.093895 4.587232 3.794583 2.552577 3.023259 46 H 4.244814 7.389566 6.232599 2.674067 3.059627 47 H 4.434443 8.579520 6.846441 3.908779 2.518379 48 H 3.076379 7.890698 5.746280 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317551 0.000000 38 H 4.709891 2.457949 0.000000 39 H 6.280806 4.949933 4.294680 0.000000 40 H 4.741763 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829124 10.120252 7.382020 5.480827 42 H 11.088654 12.237554 13.922639 11.609434 9.520989 43 H 9.711315 11.140040 13.116350 11.557224 9.248360 44 H 6.064027 7.097158 9.046843 8.298487 6.114084 45 H 4.854905 5.511977 7.326733 6.668207 4.602261 46 H 5.806261 6.889200 8.469996 6.394407 4.056904 47 H 5.354062 6.961431 8.863525 7.541231 5.151389 48 H 6.693214 8.111947 9.929911 8.103413 5.716848 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491630 6.394370 6.056844 4.763875 4.403374 47 H 4.895420 6.878314 5.991852 4.922465 4.823800 48 H 3.557345 5.139903 4.555416 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940251214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000013 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000003 -0.000000476 -0.000000514 2 9 0.000000143 0.000000077 0.000000008 3 9 0.000000571 0.000000866 0.000000384 4 8 0.000000043 0.000000212 0.000000111 5 7 -0.000000172 0.000000041 0.000000446 6 7 -0.000000314 0.000000095 0.000000475 7 7 -0.000000344 0.000000376 0.000000811 8 7 0.000000056 -0.000000237 -0.000000149 9 7 -0.000000345 -0.000000495 -0.000000018 10 6 -0.000000369 0.000000217 0.000000698 11 6 -0.000000010 0.000000334 0.000000547 12 6 -0.000000223 -0.000000015 0.000000234 13 6 0.000000211 0.000000120 -0.000000058 14 6 0.000000116 -0.000000076 -0.000000225 15 6 0.000000474 0.000000093 -0.000000387 16 6 -0.000000079 -0.000000136 -0.000000373 17 6 -0.000000199 -0.000000587 -0.000000436 18 6 -0.000000172 -0.000000359 -0.000000334 19 6 -0.000000544 -0.000000339 -0.000000293 20 6 -0.000000187 -0.000000430 -0.000000230 21 6 -0.000000342 -0.000000541 -0.000000336 22 6 -0.000000241 -0.000000651 -0.000000284 23 6 -0.000000318 -0.000000420 -0.000000166 24 6 -0.000000151 -0.000000294 0.000000002 25 6 -0.000000158 -0.000000278 -0.000000140 26 6 0.000000195 0.000000324 0.000000090 27 6 0.000000330 0.000000521 0.000000189 28 6 0.000000554 0.000000616 0.000000218 29 6 0.000000476 0.000000658 0.000000268 30 6 0.000000341 0.000000451 0.000000123 31 6 0.000000223 0.000000249 0.000000126 32 1 -0.000000412 0.000000265 0.000000843 33 1 -0.000000163 0.000000248 0.000000533 34 1 0.000000056 0.000000066 0.000000035 35 1 0.000000143 -0.000000080 -0.000000292 36 1 -0.000000270 -0.000000717 -0.000000548 37 1 -0.000000463 -0.000000665 -0.000000397 38 1 -0.000000528 -0.000000709 -0.000000322 39 1 -0.000000123 -0.000000128 -0.000000058 40 1 -0.000000002 -0.000000105 -0.000000197 41 1 0.000000363 0.000000513 0.000000203 42 1 0.000000582 0.000000777 0.000000270 43 1 0.000000359 0.000000418 0.000000102 44 1 -0.000000170 -0.000000022 0.000000123 45 1 -0.000000206 -0.000000134 0.000000132 46 1 0.000000392 0.000000147 -0.000000345 47 1 0.000000391 -0.000000025 -0.000000551 48 1 0.000000483 0.000000234 -0.000000319 ------------------------------------------------------------------- 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 0.000000276 RMS 0.000000060 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= -3.23D-11 DEPred=-4.91D-12 R= 6.57D+00 Trust test= 6.57D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.03911939D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25664 0.74336 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 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57677 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 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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 0.000006 0.000004 NO Predicted change in Energy=-1.187999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973908 7.928235 6.666790 2 9 0 -2.010740 10.807688 2.820763 3 9 0 2.349010 9.406350 -0.071952 4 8 0 1.087308 8.425768 4.448296 5 7 0 1.127538 11.186770 5.096722 6 7 0 2.119170 10.907665 5.972502 7 7 0 2.735350 12.581981 4.589405 8 7 0 -0.487350 7.382557 6.488942 9 7 0 3.761476 4.252748 11.999762 10 6 0 3.055893 11.767488 5.628255 11 6 0 1.517490 12.184084 4.282642 12 6 0 -0.104800 10.428550 5.106726 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346838 8.332258 4.367486 15 6 0 -1.354434 7.107848 3.441626 16 6 0 -1.471175 7.876923 5.798361 17 6 0 -2.190571 7.235620 8.031520 18 6 0 -0.870983 7.018642 7.765209 19 6 0 2.981977 4.723818 11.286253 20 6 0 0.123611 6.437373 8.684354 21 6 0 -0.112490 6.380318 10.061751 22 6 0 0.818374 5.817799 10.916925 23 6 0 2.013417 5.306427 10.402804 24 6 0 2.264329 5.366724 9.029866 25 6 0 1.324690 5.928420 8.182156 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168856 9.310345 1.952774 28 6 0 1.266855 9.753452 0.645387 29 6 0 0.295525 10.538316 0.050610 30 6 0 -0.817124 10.888811 0.804697 31 6 0 -0.912045 10.444214 2.109792 32 1 0 4.002415 11.814531 6.147864 33 1 0 0.888645 12.583471 3.500065 34 1 0 0.945318 8.005931 5.317357 35 1 0 -2.208105 8.961272 4.132529 36 1 0 -2.740516 7.011513 8.932596 37 1 0 -1.024877 6.794553 10.475508 38 1 0 0.629597 5.779401 11.983387 39 1 0 3.192200 4.971500 8.633069 40 1 0 1.514446 5.970878 7.116926 41 1 0 1.950848 8.701008 2.384536 42 1 0 0.412442 10.864230 -0.975667 43 1 0 -1.611959 11.500811 0.395488 44 1 0 -0.927131 11.085603 4.823357 45 1 0 -0.254334 10.104957 6.136242 46 1 0 -0.464723 6.500677 3.615408 47 1 0 -2.238560 6.494288 3.627266 48 1 0 -1.365831 7.414836 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468548 3.895187 5.601525 2.836407 0.000000 6 N 5.941253 5.196115 6.232351 3.089945 1.352118 7 N 7.653006 5.366710 5.653507 4.473261 2.188389 8 N 2.551934 5.244786 7.428728 2.780660 4.360983 9 N 9.344259 12.670427 13.201551 9.032713 10.132632 10 C 7.223358 5.871456 6.210235 4.053976 2.082861 11 C 6.630918 4.059552 5.231608 3.786481 1.345149 12 C 4.113046 3.000330 5.821064 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701002 3.808546 5.598557 2.951678 5.053428 16 C 1.736377 4.212672 7.168929 2.944443 4.266227 17 C 1.719250 6.320126 9.538664 5.000043 5.935863 18 C 2.540900 6.332730 8.802875 4.100832 5.337434 19 C 8.190257 11.558773 12.301853 8.003241 9.138872 20 C 3.985958 7.618190 9.510002 4.777721 6.036203 21 C 4.702076 8.696946 10.858536 6.093789 7.020766 22 C 6.074454 9.922234 11.660873 6.979756 7.924405 23 C 6.760553 10.195345 11.253555 6.785582 7.969800 24 C 6.291628 9.296949 9.958356 5.633286 7.115817 25 C 4.977302 7.979780 9.015295 4.498312 6.099919 26 C 5.268117 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587673 4.072628 1.343918 4.032009 4.678482 29 C 7.827869 3.614576 2.348014 4.942613 5.155190 30 C 6.912370 2.344316 3.604249 4.792625 4.721438 31 C 5.598897 1.358205 4.058528 3.679693 3.692295 32 H 8.002603 6.945600 6.871623 4.782269 3.124724 33 H 6.827787 3.467173 4.998606 4.269087 2.134750 34 H 4.145761 4.777143 5.742488 0.975546 3.193684 35 H 2.841847 2.273530 6.216354 3.353538 4.124200 36 H 2.455347 7.231737 10.616986 6.063110 6.863566 37 H 4.426092 8.698983 11.377764 6.591621 7.270199 38 H 6.772661 10.780015 12.705997 7.999397 8.770048 39 H 7.115435 9.742411 9.805930 5.820211 7.442994 40 H 4.917234 7.367407 8.011176 3.651098 5.606821 41 H 6.571765 4.508056 2.586576 2.254010 3.769987 42 H 8.859717 4.504208 2.586969 5.985058 6.122851 43 H 7.344891 2.553704 4.504946 5.759096 5.450236 44 H 4.190049 2.293867 6.125116 3.357583 2.075242 45 H 3.523589 3.817223 6.768096 2.732918 2.039728 46 H 4.200578 4.644563 5.473267 2.609306 5.166145 47 H 3.440297 4.394061 6.573441 3.932697 5.958969 48 H 4.593686 3.479807 4.883601 3.355288 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414413 6.405314 0.000000 9 N 9.127593 11.195644 7.630030 0.000000 10 C 1.317289 1.358439 5.702891 9.877512 0.000000 11 C 2.201565 1.317425 5.651708 11.291390 2.085883 12 C 2.434166 3.601575 3.366739 10.030082 3.471991 13 C 3.305458 4.411154 2.973656 10.014684 4.294754 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736713 6.928915 3.180163 10.371394 6.778243 16 C 4.701734 6.426041 1.299697 8.886656 5.971580 17 C 6.024727 8.043409 2.302629 7.750569 7.337498 18 C 5.222961 7.351335 1.381473 6.858665 6.522152 19 C 8.198802 10.327601 6.489940 1.156987 9.035026 20 C 5.596420 7.832369 2.467080 5.385032 6.807947 21 C 6.496086 8.747422 3.729607 4.825977 7.662645 22 C 7.214300 9.458672 4.874466 3.504821 8.268937 23 C 7.142312 9.340796 5.087481 2.591568 8.101134 24 C 6.330133 8.485252 4.253424 3.507517 7.291592 25 C 5.505148 7.692054 2.874887 4.829070 6.604103 26 C 4.049407 4.385666 4.434306 11.357783 4.680796 27 C 4.428628 4.484343 5.199634 11.543090 4.807039 28 C 5.516956 5.070733 6.545648 12.860898 5.664448 29 C 6.207327 5.543463 7.212754 13.939276 6.343550 30 C 5.943769 5.459938 6.686793 13.796028 6.248124 31 C 4.931894 4.901227 5.360136 12.569310 5.465818 32 H 2.097562 2.150169 6.317967 9.564691 1.080792 33 H 3.230396 2.144058 6.154368 12.243322 3.145152 34 H 3.198000 4.967330 1.952881 8.165272 4.324407 35 H 5.089131 6.144593 3.317532 10.940723 6.149936 36 H 6.896282 8.937479 3.344529 7.700272 8.193675 37 H 6.861471 9.070824 4.065390 5.629679 8.054726 38 H 8.040439 10.265489 5.831519 3.484193 9.062659 39 H 6.593032 8.630142 4.893829 3.489312 7.431886 40 H 5.103652 7.182315 2.528713 5.642978 6.180039 41 H 4.215586 4.531980 4.952703 10.747927 4.598493 42 H 7.154849 6.270295 8.285654 14.942874 7.170460 43 H 6.736188 6.136527 7.440090 14.699231 7.017251 44 H 3.260698 3.963288 4.084132 10.962287 4.120353 45 H 2.510911 4.179302 2.755023 9.206299 3.738938 46 H 5.626183 6.940562 3.005898 9.654602 6.647224 47 H 6.630826 7.919944 3.470583 10.541518 7.735750 48 H 6.094850 6.952459 4.187747 11.337951 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231258 4.806210 4.827134 3.916586 4.667181 18 C 6.671947 4.391132 4.280202 3.673765 4.351443 19 C 10.336869 8.958723 8.936012 8.923499 9.275034 20 C 7.371748 5.364801 5.292374 4.938437 5.488202 21 C 8.350966 6.398477 6.529387 6.144782 6.774791 22 C 9.221283 7.474602 7.595044 7.342057 7.890844 23 C 9.219788 7.666252 7.631690 7.541355 7.940122 24 C 8.340882 6.828314 6.606651 6.600963 6.881525 25 C 7.374057 5.634969 5.353971 5.240917 5.571480 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764998 4.657180 29 C 4.702324 5.073127 4.347236 5.118541 5.097986 30 C 4.384548 4.384826 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583173 4.880841 5.917539 34 H 4.342232 2.648809 1.931196 2.502543 3.100609 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155254 5.767184 5.886481 4.952467 5.664032 37 H 8.594316 6.547999 6.815920 6.306832 7.048565 38 H 10.055337 8.333210 8.554545 8.271960 8.869208 39 H 8.587912 7.285924 6.949522 7.077624 7.224053 40 H 6.829137 5.151087 4.640609 4.617627 4.799063 41 H 3.990292 3.823664 2.730554 3.865591 3.818440 42 H 5.532898 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061328 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306992 6.776827 27 C 4.879856 7.248543 6.572461 10.556395 7.393286 28 C 6.129544 8.535117 7.920948 11.893986 8.770883 29 C 6.575779 8.987958 8.559433 12.933101 9.559750 30 C 5.868213 8.213350 7.964285 12.739833 9.098862 31 C 4.528702 6.855403 6.612108 11.493206 7.768669 32 H 6.751822 7.928912 7.026120 8.816040 7.098784 33 H 5.744781 7.656054 7.228767 11.259703 8.076921 34 H 2.467275 4.218276 3.204009 7.109710 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204086 6.596983 2.931635 37 H 4.821453 2.743440 2.723897 4.582590 2.157506 38 H 6.860568 5.068646 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631785 2.673000 3.401125 40 H 3.779624 4.020348 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804174 6.939059 42 H 7.639337 10.053452 9.635282 13.952128 10.629981 43 H 6.507182 8.765593 8.657464 13.625001 9.866910 44 H 3.397388 5.168265 5.019744 9.875347 6.133303 45 H 2.561055 3.946414 3.543887 8.121145 4.481841 46 H 2.769888 4.797992 4.201689 8.595281 5.103368 47 H 2.685929 4.466467 4.389509 9.436560 5.581866 48 H 3.436698 5.699851 5.407991 10.257110 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384571 0.000000 26 C 8.040466 9.082107 9.041507 7.941064 6.731889 27 C 8.716789 9.626875 9.388698 8.175417 7.089915 28 C 10.096957 11.008860 10.748980 9.515137 8.452048 29 C 10.847966 11.858897 11.725687 10.547445 9.403848 30 C 10.320662 11.430099 11.458561 10.375076 9.144383 31 C 8.965946 10.097705 10.184754 9.151922 7.891070 32 H 7.860129 8.297159 8.025960 7.273314 6.779001 33 H 9.084993 10.039376 10.092982 9.195251 8.148731 34 H 5.125510 6.013252 5.855761 4.742144 3.559080 35 H 6.797690 8.066537 8.396158 7.543695 6.170762 36 H 2.929150 4.245964 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281461 9.077282 8.707451 7.441514 6.456912 42 H 11.925000 12.925363 12.764086 11.565585 10.443187 43 H 11.041037 12.202613 12.315036 11.278524 10.015370 44 H 7.088309 8.241852 8.554293 7.783683 6.553531 45 H 5.413195 6.510404 6.809709 6.096522 4.911471 46 H 6.457081 7.444784 7.323671 6.168463 4.938084 47 H 6.777593 7.933575 8.086917 7.122885 5.810678 48 H 7.837591 8.941644 8.944140 7.835873 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481403 7.248881 7.254954 33 H 3.143345 3.631251 4.037479 4.053787 3.611998 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089584 36 H 7.308632 8.323804 9.604951 10.027240 9.208453 37 H 8.336686 9.153068 10.518479 11.155165 10.503842 38 H 10.057372 10.647608 12.031186 12.851072 12.375871 39 H 8.167570 8.218627 9.506686 10.631969 10.600597 40 H 5.917570 6.159540 7.499999 8.501769 8.334657 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319368 3.650638 4.732857 5.439511 5.223025 47 H 4.010415 4.727005 5.639299 5.963909 5.412874 48 H 2.673589 3.195733 3.931864 4.243825 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953889 4.925406 0.000000 35 H 2.823181 7.125532 4.807307 3.501509 0.000000 36 H 7.853495 8.734462 8.586612 5.257774 5.208230 37 H 9.127867 8.318794 9.264445 5.652931 6.806473 38 H 11.028373 9.047211 10.877924 7.035132 8.933802 39 H 9.452437 7.325283 9.465526 5.024958 8.083095 40 H 7.139326 6.424745 7.563048 2.775572 5.630849 41 H 3.363095 5.297697 4.176864 3.177366 4.518861 42 H 3.383894 8.033410 4.818167 6.932242 6.048321 43 H 2.131928 8.044218 4.130807 6.555809 4.557425 44 H 2.788376 5.156169 2.700324 3.637923 2.575057 45 H 4.093895 4.587231 3.794583 2.552577 3.023259 46 H 4.244815 7.389567 6.232598 2.674067 3.059627 47 H 4.434443 8.579520 6.846440 3.908778 2.518378 48 H 3.076379 7.890699 5.746279 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317557 0.000000 38 H 4.709893 2.457950 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741759 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829118 10.120248 7.382028 5.480836 42 H 11.088654 12.237548 13.922634 11.609441 9.520996 43 H 9.711315 11.140033 13.116345 11.557231 9.248367 44 H 6.064027 7.097146 9.046835 8.298497 6.114096 45 H 4.854904 5.511964 7.326724 6.668218 4.602275 46 H 5.806261 6.889202 8.469997 6.394403 4.056899 47 H 5.354064 6.961437 8.863529 7.541226 5.151382 48 H 6.693215 8.111947 9.929911 8.103411 5.716845 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572658 7.183337 6.061997 1.771437 0.000000 46 H 3.491630 6.394371 6.056845 4.763875 4.403374 47 H 4.895419 6.878314 5.991852 4.922465 4.823800 48 H 3.557344 5.139903 4.555417 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940052970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2125 322. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000000464 -0.000000500 2 9 0.000000134 0.000000086 -0.000000008 3 9 0.000000584 0.000000852 0.000000370 4 8 0.000000092 0.000000208 0.000000086 5 7 -0.000000224 0.000000072 0.000000435 6 7 -0.000000260 0.000000082 0.000000512 7 7 -0.000000322 0.000000321 0.000000810 8 7 0.000000029 -0.000000224 -0.000000217 9 7 -0.000000289 -0.000000531 0.000000027 10 6 -0.000000344 0.000000246 0.000000672 11 6 -0.000000061 0.000000347 0.000000568 12 6 -0.000000206 -0.000000023 0.000000198 13 6 0.000000161 0.000000115 -0.000000013 14 6 0.000000138 -0.000000058 -0.000000218 15 6 0.000000426 0.000000087 -0.000000387 16 6 -0.000000086 -0.000000148 -0.000000359 17 6 -0.000000196 -0.000000551 -0.000000478 18 6 -0.000000195 -0.000000392 -0.000000273 19 6 -0.000000786 -0.000000189 -0.000000508 20 6 -0.000000188 -0.000000411 -0.000000277 21 6 -0.000000338 -0.000000659 -0.000000245 22 6 -0.000000171 -0.000000776 -0.000000362 23 6 -0.000000241 -0.000000468 -0.000000110 24 6 -0.000000153 -0.000000218 0.000000168 25 6 -0.000000017 -0.000000237 -0.000000119 26 6 0.000000216 0.000000318 0.000000085 27 6 0.000000351 0.000000509 0.000000191 28 6 0.000000522 0.000000638 0.000000242 29 6 0.000000475 0.000000644 0.000000250 30 6 0.000000349 0.000000447 0.000000135 31 6 0.000000221 0.000000273 0.000000104 32 1 -0.000000413 0.000000256 0.000000836 33 1 -0.000000160 0.000000270 0.000000545 34 1 0.000000062 0.000000066 0.000000034 35 1 0.000000137 -0.000000080 -0.000000276 36 1 -0.000000277 -0.000000710 -0.000000548 37 1 -0.000000510 -0.000000732 -0.000000393 38 1 -0.000000581 -0.000000769 -0.000000363 39 1 -0.000000115 -0.000000040 -0.000000063 40 1 0.000000035 -0.000000037 -0.000000192 41 1 0.000000363 0.000000517 0.000000212 42 1 0.000000579 0.000000772 0.000000277 43 1 0.000000354 0.000000417 0.000000108 44 1 -0.000000168 -0.000000030 0.000000135 45 1 -0.000000216 -0.000000135 0.000000131 46 1 0.000000406 0.000000146 -0.000000344 47 1 0.000000407 -0.000000023 -0.000000554 48 1 0.000000483 0.000000217 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 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 0.000000444 RMS 0.000000071 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= 3.82D-11 DEPred=-1.19D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.45688189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53468 0.46532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 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0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.477330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973909 7.928233 6.666789 2 9 0 -2.010738 10.807690 2.820765 3 9 0 2.349008 9.406349 -0.071953 4 8 0 1.087308 8.425766 4.448295 5 7 0 1.127540 11.186768 5.096722 6 7 0 2.119174 10.907662 5.972500 7 7 0 2.735353 12.581979 4.589404 8 7 0 -0.487350 7.382558 6.488942 9 7 0 3.761476 4.252753 11.999763 10 6 0 3.055896 11.767484 5.628253 11 6 0 1.517492 12.184083 4.282642 12 6 0 -0.104798 10.428549 5.106727 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346838 8.332259 4.367486 15 6 0 -1.354436 7.107849 3.441625 16 6 0 -1.471176 7.876923 5.798361 17 6 0 -2.190572 7.235617 8.031519 18 6 0 -0.870984 7.018641 7.765209 19 6 0 2.981978 4.723822 11.286254 20 6 0 0.123610 6.437373 8.684355 21 6 0 -0.112494 6.380313 10.061751 22 6 0 0.818371 5.817794 10.916925 23 6 0 2.013417 5.306430 10.402805 24 6 0 2.264332 5.366732 9.029868 25 6 0 1.324693 5.928427 8.182158 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168855 9.310344 1.952773 28 6 0 1.266854 9.753452 0.645387 29 6 0 0.295524 10.538316 0.050610 30 6 0 -0.817124 10.888812 0.804698 31 6 0 -0.912045 10.444215 2.109793 32 1 0 4.002418 11.814527 6.147861 33 1 0 0.888646 12.583470 3.500066 34 1 0 0.945317 8.005930 5.317356 35 1 0 -2.208105 8.961273 4.132530 36 1 0 -2.740518 7.011510 8.932594 37 1 0 -1.024883 6.794542 10.475507 38 1 0 0.629591 5.779392 11.983386 39 1 0 3.192205 4.971513 8.633071 40 1 0 1.514451 5.970889 7.116928 41 1 0 1.950847 8.701006 2.384535 42 1 0 0.412441 10.864231 -0.975667 43 1 0 -1.611958 11.500814 0.395490 44 1 0 -0.927130 11.085603 4.823359 45 1 0 -0.254332 10.104956 6.136242 46 1 0 -0.464726 6.500678 3.615407 47 1 0 -2.238562 6.494289 3.627266 48 1 0 -1.365833 7.414837 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900089 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468551 3.895186 5.601525 2.836408 0.000000 6 N 5.941256 5.196114 6.232350 3.089944 1.352118 7 N 7.653009 5.366709 5.653507 4.473261 2.188389 8 N 2.551933 5.244785 7.428729 2.780660 4.360982 9 N 9.344259 12.670425 13.201551 9.032712 10.132628 10 C 7.223362 5.871454 6.210234 4.053976 2.082861 11 C 6.630920 4.059551 5.231608 3.786482 1.345149 12 C 4.113048 3.000330 5.821064 2.421939 1.446947 13 C 4.043273 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701000 3.808547 5.598556 2.951678 5.053428 16 C 1.736377 4.212672 7.168929 2.944443 4.266227 17 C 1.719250 6.320127 9.538664 5.000044 5.935865 18 C 2.540900 6.332730 8.802876 4.100833 5.337435 19 C 8.190256 11.558771 12.301853 8.003240 9.138869 20 C 3.985958 7.618189 9.510002 4.777721 6.036202 21 C 4.702076 8.696947 10.858538 6.093791 7.020770 22 C 6.074454 9.922234 11.660875 6.979757 7.924407 23 C 6.760554 10.195343 11.253556 6.785582 7.969797 24 C 6.291629 9.296947 9.958354 5.633284 7.115810 25 C 4.977302 7.979777 9.015293 4.498309 6.099913 26 C 5.268117 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587673 4.072628 1.343918 4.032010 4.678482 29 C 7.827870 3.614576 2.348014 4.942613 5.155190 30 C 6.912370 2.344316 3.604249 4.792625 4.721437 31 C 5.598898 1.358205 4.058528 3.679693 3.692294 32 H 8.002607 6.945599 6.871621 4.782268 3.124724 33 H 6.827789 3.467171 4.998608 4.269087 2.134750 34 H 4.145762 4.777143 5.742489 0.975546 3.193684 35 H 2.841847 2.273530 6.216353 3.353538 4.124200 36 H 2.455346 7.231737 10.616986 6.063110 6.863568 37 H 4.426092 8.698986 11.377767 6.591625 7.270207 38 H 6.772661 10.780017 12.705999 7.999400 8.770052 39 H 7.115435 9.742407 9.805927 5.820207 7.442983 40 H 4.917234 7.367403 8.011172 3.651092 5.606811 41 H 6.571765 4.508057 2.586576 2.254010 3.769988 42 H 8.859717 4.504208 2.586969 5.985058 6.122851 43 H 7.344892 2.553704 4.504946 5.759096 5.450235 44 H 4.190051 2.293867 6.125117 3.357583 2.075242 45 H 3.523592 3.817223 6.768096 2.732918 2.039728 46 H 4.200577 4.644564 5.473267 2.609306 5.166145 47 H 3.440295 4.394062 6.573440 3.932697 5.958969 48 H 4.593685 3.479807 4.883600 3.355288 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414413 6.405313 0.000000 9 N 9.127589 11.195640 7.630030 0.000000 10 C 1.317289 1.358439 5.702890 9.877509 0.000000 11 C 2.201565 1.317425 5.651707 11.291387 2.085883 12 C 2.434166 3.601575 3.366738 10.030078 3.471992 13 C 3.305457 4.411154 2.973656 10.014683 4.294753 14 C 4.606735 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928915 3.180164 10.371396 6.778242 16 C 4.701735 6.426042 1.299697 8.886656 5.971581 17 C 6.024731 8.043412 2.302628 7.750569 7.337502 18 C 5.222962 7.351336 1.381473 6.858664 6.522153 19 C 8.198799 10.327598 6.489940 1.156987 9.035023 20 C 5.596420 7.832369 2.467080 5.385032 6.807947 21 C 6.496092 8.747427 3.729608 4.825976 7.662651 22 C 7.214304 9.458675 4.874466 3.504820 8.268941 23 C 7.142310 9.340794 5.087481 2.591567 8.101132 24 C 6.330125 8.485245 4.253423 3.507516 7.291584 25 C 5.505140 7.692048 2.874887 4.829069 6.604096 26 C 4.049406 4.385665 4.434306 11.357782 4.680795 27 C 4.428627 4.484343 5.199635 11.543089 4.807038 28 C 5.516955 5.070732 6.545648 12.860898 5.664447 29 C 6.207326 5.543461 7.212754 13.939275 6.343548 30 C 5.943768 5.459936 6.686793 13.796026 6.248122 31 C 4.931893 4.901225 5.360136 12.569308 5.465817 32 H 2.097562 2.150169 6.317967 9.564687 1.080791 33 H 3.230396 2.144058 6.154367 12.243319 3.145152 34 H 3.198000 4.967330 1.952881 8.165271 4.324406 35 H 5.089131 6.144592 3.317532 10.940723 6.149936 36 H 6.896286 8.937482 3.344529 7.700272 8.193679 37 H 6.861481 9.070833 4.065391 5.629679 8.054737 38 H 8.040445 10.265495 5.831519 3.484193 9.062666 39 H 6.593019 8.630130 4.893828 3.489312 7.431873 40 H 5.103639 7.182304 2.528712 5.642977 6.180026 41 H 4.215585 4.531981 4.952703 10.747927 4.598492 42 H 7.154848 6.270294 8.285654 14.942873 7.170458 43 H 6.736187 6.136525 7.440090 14.699229 7.017249 44 H 3.260698 3.963288 4.084130 10.962283 4.120353 45 H 2.510912 4.179302 2.755022 9.206295 3.738939 46 H 5.626183 6.940562 3.005899 9.654604 6.647223 47 H 6.630826 7.919944 3.470584 10.541520 7.735750 48 H 6.094849 6.952459 4.187748 11.337952 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231260 4.806211 4.827135 3.916586 4.667180 18 C 6.671948 4.391132 4.280203 3.673765 4.351444 19 C 10.336866 8.958719 8.936011 8.923498 9.275035 20 C 7.371747 5.364799 5.292374 4.938438 5.488203 21 C 8.350970 6.398479 6.529389 6.144782 6.774791 22 C 9.221286 7.474603 7.595045 7.342057 7.890845 23 C 9.219786 7.666249 7.631689 7.541355 7.940124 24 C 8.340875 6.828309 6.606648 6.600962 6.881528 25 C 7.374051 5.634963 5.353969 5.240916 5.571482 26 C 3.312532 2.514833 1.525451 2.537102 2.999974 27 C 3.715940 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716009 3.805715 4.764997 4.657180 29 C 4.702323 5.073127 4.347236 5.118541 5.097986 30 C 4.384547 4.384827 3.844026 4.417015 4.640881 31 C 3.694734 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627084 33 H 1.080455 2.865655 3.583173 4.880841 5.917538 34 H 4.342232 2.648809 1.931196 2.502543 3.100610 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155257 5.767186 5.886481 4.952467 5.664031 37 H 8.594324 6.548004 6.815923 6.306833 7.048564 38 H 10.055341 8.333212 8.554547 8.271961 8.869208 39 H 8.587902 7.285916 6.949517 7.077623 7.224056 40 H 6.829126 5.151078 4.640604 4.617627 4.799066 41 H 3.990292 3.823664 2.730554 3.865591 3.818440 42 H 5.532898 6.119875 5.430001 6.168892 6.061743 43 H 5.036891 5.061328 4.689296 5.087905 5.351953 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216842 2.778459 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933113 3.762761 2.453493 2.418334 25 C 4.158847 3.753468 2.486646 3.719285 1.397793 26 C 3.869798 6.254691 5.767534 10.306991 6.776827 27 C 4.879856 7.248543 6.572462 10.556395 7.393286 28 C 6.129544 8.535117 7.920948 11.893986 8.770883 29 C 6.575779 8.987958 8.559433 12.933100 9.559751 30 C 5.868213 8.213350 7.964285 12.739832 9.098861 31 C 4.528702 6.855404 6.612108 11.493205 7.768669 32 H 6.751823 7.928916 7.026122 8.816036 7.098785 33 H 5.744781 7.656055 7.228767 11.259700 8.076920 34 H 2.467276 4.218277 3.204010 7.109709 3.804241 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204086 6.596983 2.931635 37 H 4.821454 2.743439 2.723897 4.582589 2.157506 38 H 6.860569 5.068646 4.645480 2.670944 3.401847 39 H 6.182566 5.870462 4.631784 2.673000 3.401125 40 H 3.779624 4.020349 2.684838 4.592613 2.146828 41 H 4.903423 7.154518 6.304343 9.804174 6.939060 42 H 7.639337 10.053452 9.635282 13.952127 10.629982 43 H 6.507182 8.765593 8.657464 13.625000 9.866910 44 H 3.397388 5.168265 5.019743 9.875343 6.133302 45 H 2.561055 3.946416 3.543887 8.121141 4.481839 46 H 2.769888 4.797992 4.201689 8.595283 5.103369 47 H 2.685928 4.466465 4.389509 9.436562 5.581867 48 H 3.436698 5.699851 5.407991 10.257111 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082108 9.041507 7.941062 6.731887 27 C 8.716791 9.626876 9.388698 8.175415 7.089914 28 C 10.096959 11.008862 10.748980 9.515135 8.452046 29 C 10.847968 11.858899 11.725686 10.547443 9.403847 30 C 10.320664 11.430100 11.458561 10.375074 9.144382 31 C 8.965947 10.097706 10.184754 9.151920 7.891068 32 H 7.860135 8.297164 8.025958 7.273306 6.778994 33 H 9.084996 10.039378 10.092979 9.195245 8.148725 34 H 5.125513 6.013254 5.855760 4.742142 3.559078 35 H 6.797691 8.066537 8.396158 7.543695 6.170761 36 H 2.929149 4.245964 5.260106 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281463 9.077284 8.707451 7.441512 6.456910 42 H 11.925002 12.925364 12.764086 11.565584 10.443185 43 H 11.041038 12.202614 12.315035 11.278522 10.015369 44 H 7.088310 8.241852 8.554290 7.783677 6.553526 45 H 5.413197 6.510405 6.809706 6.096515 4.911464 46 H 6.457082 7.444785 7.323673 6.168466 4.938087 47 H 6.777592 7.933575 8.086919 7.122889 5.810682 48 H 7.837591 8.941645 8.944141 7.835875 6.553269 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647900 6.481402 7.248878 7.254952 33 H 3.143345 3.631251 4.037479 4.053787 3.611997 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308633 8.323805 9.604951 10.027240 9.208453 37 H 8.336690 9.153072 10.518482 11.155169 10.503845 38 H 10.057374 10.647611 12.031188 12.851074 12.375873 39 H 8.167567 8.218624 9.506683 10.631966 10.600593 40 H 5.917566 6.159536 7.499996 8.501766 8.334654 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903432 4.957170 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319368 3.650638 4.732856 5.439511 5.223026 47 H 4.010415 4.727005 5.639298 5.963909 5.412875 48 H 2.673589 3.195733 3.931864 4.243825 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953889 4.925407 0.000000 35 H 2.823181 7.125532 4.807306 3.501509 0.000000 36 H 7.853495 8.734466 8.586614 5.257775 5.208229 37 H 9.127870 8.318806 9.264452 5.652935 6.806474 38 H 11.028375 9.047219 10.877928 7.035134 8.933802 39 H 9.452433 7.325268 9.465517 5.024954 8.083094 40 H 7.139323 6.424732 7.563039 2.775566 5.630848 41 H 3.363095 5.297696 4.176866 3.177367 4.518861 42 H 3.383894 8.033408 4.818167 6.932242 6.048321 43 H 2.131928 8.044216 4.130806 6.555809 4.557425 44 H 2.788376 5.156169 2.700325 3.637922 2.575057 45 H 4.093895 4.587231 3.794583 2.552576 3.023260 46 H 4.244815 7.389566 6.232598 2.674067 3.059627 47 H 4.434443 8.579520 6.846440 3.908779 2.518378 48 H 3.076380 7.890698 5.746279 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317554 0.000000 38 H 4.709892 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829122 10.120251 7.382025 5.480832 42 H 11.088654 12.237551 13.922636 11.609439 9.520993 43 H 9.711315 11.140036 13.116347 11.557227 9.248364 44 H 6.064027 7.097150 9.046836 8.298489 6.114088 45 H 4.854906 5.511969 7.326726 6.668209 4.602265 46 H 5.806260 6.889202 8.469998 6.394407 4.056903 47 H 5.354062 6.961435 8.863528 7.541231 5.151388 48 H 6.693214 8.111947 9.929912 8.103414 5.716848 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491630 6.394371 6.056845 4.763875 4.403373 47 H 4.895419 6.878314 5.991853 4.922465 4.823800 48 H 3.557343 5.139903 4.555417 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940713104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2447 95. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000058 -0.000000448 -0.000000490 2 9 0.000000130 0.000000078 -0.000000011 3 9 0.000000585 0.000000863 0.000000373 4 8 0.000000083 0.000000198 0.000000085 5 7 -0.000000137 0.000000029 0.000000395 6 7 -0.000000336 0.000000154 0.000000511 7 7 -0.000000313 0.000000340 0.000000787 8 7 0.000000032 -0.000000252 -0.000000171 9 7 -0.000000444 -0.000000446 -0.000000115 10 6 -0.000000340 0.000000189 0.000000723 11 6 -0.000000158 0.000000338 0.000000580 12 6 -0.000000150 -0.000000001 0.000000199 13 6 0.000000169 0.000000126 -0.000000005 14 6 0.000000133 -0.000000076 -0.000000239 15 6 0.000000434 0.000000085 -0.000000386 16 6 -0.000000035 -0.000000183 -0.000000311 17 6 -0.000000170 -0.000000547 -0.000000440 18 6 -0.000000140 -0.000000376 -0.000000366 19 6 -0.000000177 -0.000000558 0.000000055 20 6 -0.000000204 -0.000000405 -0.000000270 21 6 -0.000000382 -0.000000524 -0.000000380 22 6 -0.000000494 -0.000000552 -0.000000216 23 6 -0.000000370 -0.000000397 -0.000000221 24 6 -0.000000135 -0.000000259 -0.000000257 25 6 -0.000000186 -0.000000230 -0.000000191 26 6 0.000000216 0.000000310 0.000000088 27 6 0.000000337 0.000000520 0.000000202 28 6 0.000000529 0.000000634 0.000000239 29 6 0.000000468 0.000000649 0.000000253 30 6 0.000000347 0.000000439 0.000000127 31 6 0.000000228 0.000000261 0.000000112 32 1 -0.000000398 0.000000266 0.000000853 33 1 -0.000000153 0.000000266 0.000000539 34 1 0.000000056 0.000000072 0.000000029 35 1 0.000000129 -0.000000078 -0.000000281 36 1 -0.000000284 -0.000000705 -0.000000552 37 1 -0.000000452 -0.000000703 -0.000000387 38 1 -0.000000536 -0.000000742 -0.000000265 39 1 -0.000000053 -0.000000138 -0.000000064 40 1 0.000000018 -0.000000094 -0.000000159 41 1 0.000000369 0.000000521 0.000000216 42 1 0.000000580 0.000000773 0.000000277 43 1 0.000000351 0.000000414 0.000000104 44 1 -0.000000159 -0.000000026 0.000000133 45 1 -0.000000221 -0.000000131 0.000000120 46 1 0.000000403 0.000000148 -0.000000342 47 1 0.000000403 -0.000000024 -0.000000555 48 1 0.000000484 0.000000221 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000357 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 0.000000043 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.46D-11 DEPred=-6.48D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.54726229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.61728 0.38272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57677 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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=-3.774423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928242 6.666793 2 9 0 -2.010740 10.807686 2.820761 3 9 0 2.349011 9.406349 -0.071952 4 8 0 1.087310 8.425770 4.448297 5 7 0 1.127538 11.186773 5.096720 6 7 0 2.119171 10.907670 5.972500 7 7 0 2.735347 12.581987 4.589403 8 7 0 -0.487349 7.382558 6.488943 9 7 0 3.761472 4.252737 11.999760 10 6 0 3.055891 11.767494 5.628252 11 6 0 1.517488 12.184088 4.282641 12 6 0 -0.104800 10.428551 5.106726 13 6 0 -0.056366 9.192571 4.169300 14 6 0 -1.346836 8.332259 4.367487 15 6 0 -1.354432 7.107847 3.441628 16 6 0 -1.471174 7.876925 5.798362 17 6 0 -2.190569 7.235626 8.031522 18 6 0 -0.870983 7.018644 7.765211 19 6 0 2.981975 4.723809 11.286252 20 6 0 0.123611 6.437373 8.684355 21 6 0 -0.112491 6.380315 10.061752 22 6 0 0.818372 5.817793 10.916925 23 6 0 2.013415 5.306422 10.402804 24 6 0 2.264328 5.366722 9.029866 25 6 0 1.324690 5.928421 8.182157 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168857 9.310345 1.952775 28 6 0 1.266856 9.753451 0.645387 29 6 0 0.295524 10.538313 0.050609 30 6 0 -0.817125 10.888807 0.804696 31 6 0 -0.912045 10.444212 2.109791 32 1 0 4.002413 11.814539 6.147861 33 1 0 0.888641 12.583474 3.500064 34 1 0 0.945319 8.005933 5.317358 35 1 0 -2.208103 8.961271 4.132529 36 1 0 -2.740514 7.011521 8.932599 37 1 0 -1.024878 6.794549 10.475509 38 1 0 0.629594 5.779392 11.983387 39 1 0 3.192199 4.971499 8.633068 40 1 0 1.514447 5.970881 7.116927 41 1 0 1.950850 8.701009 2.384538 42 1 0 0.412442 10.864226 -0.975669 43 1 0 -1.611960 11.500806 0.395486 44 1 0 -0.927132 11.085604 4.823356 45 1 0 -0.254334 10.104960 6.136241 46 1 0 -0.464721 6.500677 3.615411 47 1 0 -2.238558 6.494287 3.627269 48 1 0 -1.365828 7.414834 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900086 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794380 0.000000 5 N 5.468545 3.895187 5.601525 2.836408 0.000000 6 N 5.941250 5.196115 6.232350 3.089945 1.352118 7 N 7.653003 5.366710 5.653508 4.473263 2.188389 8 N 2.551933 5.244786 7.428729 2.780661 4.360985 9 N 9.344259 12.670430 13.201552 9.032714 10.132641 10 C 7.223356 5.871455 6.210234 4.053977 2.082861 11 C 6.630914 4.059552 5.231610 3.786483 1.345149 12 C 4.113043 3.000331 5.821064 2.421939 1.446947 13 C 4.043270 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875507 2.437282 3.847409 15 C 3.701004 3.808546 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266227 17 C 1.719250 6.320125 9.538664 5.000043 5.935862 18 C 2.540900 6.332730 8.802876 4.100833 5.337436 19 C 8.190256 11.558775 12.301854 8.003242 9.138880 20 C 3.985958 7.618190 9.510002 4.777722 6.036207 21 C 4.702076 8.696948 10.858537 6.093790 7.020772 22 C 6.074454 9.922236 11.660875 6.979757 7.924412 23 C 6.760553 10.195346 11.253556 6.785584 7.969807 24 C 6.291628 9.296950 9.958356 5.633287 7.115822 25 C 4.977302 7.979780 9.015294 4.498312 6.099922 26 C 5.268115 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912368 2.344316 3.604249 4.792626 4.721438 31 C 5.598896 1.358205 4.058528 3.679693 3.692295 32 H 8.002601 6.945600 6.871621 4.782269 3.124724 33 H 6.827783 3.467173 4.998609 4.269089 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193685 35 H 2.841847 2.273529 6.216354 3.353538 4.124200 36 H 2.455346 7.231735 10.616986 6.063109 6.863564 37 H 4.426092 8.698986 11.377766 6.591623 7.270206 38 H 6.772661 10.780019 12.705999 7.999399 8.770056 39 H 7.115435 9.742411 9.805929 5.820211 7.442998 40 H 4.917234 7.367405 8.011174 3.651097 5.606822 41 H 6.571765 4.508056 2.586576 2.254010 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344889 2.553704 4.504946 5.759096 5.450236 44 H 4.190045 2.293867 6.125116 3.357583 2.075242 45 H 3.523586 3.817223 6.768096 2.732918 2.039728 46 H 4.200580 4.644563 5.473268 2.609306 5.166145 47 H 3.440300 4.394060 6.573441 3.932697 5.958969 48 H 4.593688 3.479807 4.883601 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414416 6.405317 0.000000 9 N 9.127603 11.195656 7.630030 0.000000 10 C 1.317289 1.358439 5.702894 9.877526 0.000000 11 C 2.201565 1.317425 5.651711 11.291400 2.085883 12 C 2.434166 3.601575 3.366741 10.030087 3.471992 13 C 3.305458 4.411155 2.973657 10.014686 4.294754 14 C 4.606736 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928916 3.180162 10.371390 6.778243 16 C 4.701735 6.426041 1.299697 8.886656 5.971581 17 C 6.024727 8.043408 2.302628 7.750569 7.337498 18 C 5.222964 7.351337 1.381473 6.858664 6.522155 19 C 8.198812 10.327612 6.489940 1.156987 9.035038 20 C 5.596425 7.832374 2.467080 5.385032 6.807953 21 C 6.496094 8.747430 3.729608 4.825976 7.662654 22 C 7.214310 9.458681 4.874466 3.504820 8.268947 23 C 7.142321 9.340806 5.087481 2.591568 8.101144 24 C 6.330139 8.485259 4.253423 3.507516 7.291600 25 C 5.505152 7.692059 2.874887 4.829069 6.604109 26 C 4.049407 4.385667 4.434307 11.357784 4.680796 27 C 4.428627 4.484344 5.199635 11.543091 4.807038 28 C 5.516955 5.070734 6.545649 12.860900 5.664447 29 C 6.207326 5.543463 7.212754 13.939277 6.343549 30 C 5.943769 5.459938 6.686793 13.796030 6.248123 31 C 4.931894 4.901227 5.360136 12.569311 5.465818 32 H 2.097562 2.150169 6.317971 9.564706 1.080791 33 H 3.230396 2.144058 6.154370 12.243331 3.145152 34 H 3.198002 4.967332 1.952881 8.165273 4.324409 35 H 5.089131 6.144593 3.317532 10.940724 6.149936 36 H 6.896281 8.937477 3.344529 7.700272 8.193674 37 H 6.861479 9.070831 4.065391 5.629679 8.054735 38 H 8.040450 10.265500 5.831519 3.484193 9.062671 39 H 6.593038 8.630149 4.893828 3.489312 7.431894 40 H 5.103654 7.182318 2.528711 5.642977 6.180042 41 H 4.215585 4.531981 4.952703 10.747929 4.598492 42 H 7.154848 6.270296 8.285654 14.942875 7.170459 43 H 6.736188 6.136527 7.440090 14.699233 7.017250 44 H 3.260698 3.963287 4.084133 10.962292 4.120353 45 H 2.510912 4.179302 2.755026 9.206305 3.738939 46 H 5.626184 6.940563 3.005896 9.654597 6.647225 47 H 6.630826 7.919945 3.470582 10.541513 7.735750 48 H 6.094849 6.952460 4.187746 11.337947 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231257 4.806209 4.827134 3.916586 4.667181 18 C 6.671949 4.391133 4.280203 3.673765 4.351443 19 C 10.336878 8.958728 8.936014 8.923498 9.275030 20 C 7.371752 5.364803 5.292375 4.938437 5.488200 21 C 8.350973 6.398481 6.529389 6.144782 6.774789 22 C 9.221291 7.474607 7.595047 7.342057 7.890842 23 C 9.219796 7.666256 7.631691 7.541354 7.940119 24 C 8.340888 6.828317 6.606651 6.600962 6.881522 25 C 7.374061 5.634970 5.353972 5.240916 5.571477 26 C 3.312533 2.514833 1.525451 2.537102 2.999974 27 C 3.715942 3.580502 2.535355 3.621630 3.665333 28 C 4.381829 4.716009 3.805715 4.764998 4.657181 29 C 4.702325 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384827 3.844026 4.417014 4.640880 31 C 3.694736 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342234 2.648810 1.931196 2.502542 3.100608 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155252 5.767182 5.886480 4.952467 5.664032 37 H 8.594323 6.548004 6.815923 6.306833 7.048563 38 H 10.055346 8.333216 8.554548 8.271961 8.869205 39 H 8.587918 7.285926 6.949522 7.077622 7.224049 40 H 6.829138 5.151086 4.640608 4.617626 4.799060 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061743 43 H 5.036893 5.061328 4.689296 5.087905 5.351952 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056031 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453493 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254690 5.767534 10.306993 6.776828 27 C 4.879856 7.248543 6.572462 10.556396 7.393287 28 C 6.129544 8.535117 7.920948 11.893987 8.770884 29 C 6.575779 8.987957 8.559433 12.933102 9.559751 30 C 5.868213 8.213349 7.964285 12.739834 9.098862 31 C 4.528702 6.855402 6.612108 11.493208 7.768670 32 H 6.751823 7.928912 7.026123 8.816053 7.098790 33 H 5.744780 7.656052 7.228768 11.259711 8.076924 34 H 2.467275 4.218276 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821454 2.743439 2.723897 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401847 39 H 6.182565 5.870462 4.631784 2.673000 3.401125 40 H 3.779623 4.020349 2.684838 4.592613 2.146828 41 H 4.903424 7.154518 6.304343 9.804175 6.939060 42 H 7.639337 10.053452 9.635282 13.952129 10.629982 43 H 6.507181 8.765592 8.657463 13.625003 9.866910 44 H 3.397387 5.168263 5.019744 9.875352 6.133305 45 H 2.561054 3.946413 3.543888 8.121150 4.481844 46 H 2.769888 4.797993 4.201688 8.595276 5.103365 47 H 2.685929 4.466468 4.389508 9.436555 5.581864 48 H 3.436698 5.699852 5.407990 10.257106 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082109 9.041509 7.941065 6.731889 27 C 8.716791 9.626876 9.388699 8.175417 7.089915 28 C 10.096959 11.008862 10.748981 9.515137 8.452047 29 C 10.847968 11.858899 11.725688 10.547445 9.403848 30 C 10.320664 11.430101 11.458563 10.375076 9.144383 31 C 8.965948 10.097708 10.184756 9.151922 7.891070 32 H 7.860138 8.297171 8.025972 7.273323 6.779007 33 H 9.084999 10.039383 10.092988 9.195256 8.148734 34 H 5.125512 6.013254 5.855762 4.742145 3.559080 35 H 6.797691 8.066538 8.396159 7.543695 6.170761 36 H 2.929149 4.245964 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281462 9.077283 8.707452 7.441514 6.456912 42 H 11.925002 12.925365 12.764088 11.565585 10.443186 43 H 11.041039 12.202616 12.315037 11.278525 10.015370 44 H 7.088313 8.241857 8.554297 7.783686 6.553533 45 H 5.413200 6.510410 6.809714 6.096525 4.911473 46 H 6.457078 7.444781 7.323667 6.168459 4.938080 47 H 6.777590 7.933571 8.086913 7.122881 5.810675 48 H 7.837589 8.941642 8.944137 7.835870 6.553264 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647900 6.481402 7.248880 7.254953 33 H 3.143347 3.631253 4.037481 4.053789 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308632 8.323804 9.604951 10.027239 9.208452 37 H 8.336689 9.153071 10.518481 11.155168 10.503845 38 H 10.057375 10.647611 12.031188 12.851074 12.375874 39 H 8.167570 8.218627 9.506686 10.631968 10.600596 40 H 5.917569 6.159539 7.499998 8.501767 8.334656 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650639 4.732858 5.439512 5.223026 47 H 4.010415 4.727006 5.639299 5.963909 5.412874 48 H 2.673589 3.195733 3.931865 4.243824 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953891 4.925409 0.000000 35 H 2.823181 7.125533 4.807306 3.501508 0.000000 36 H 7.853494 8.734461 8.586610 5.257774 5.208229 37 H 9.127870 8.318804 9.264451 5.652933 6.806475 38 H 11.028376 9.047224 10.877932 7.035134 8.933804 39 H 9.452436 7.325292 9.465531 5.024958 8.083094 40 H 7.139325 6.424749 7.563049 2.775570 5.630847 41 H 3.363095 5.297696 4.176867 3.177367 4.518861 42 H 3.383894 8.033409 4.818169 6.932242 6.048321 43 H 2.131928 8.044217 4.130809 6.555809 4.557425 44 H 2.788376 5.156169 2.700324 3.637923 2.575057 45 H 4.093895 4.587231 3.794582 2.552577 3.023260 46 H 4.244815 7.389568 6.232600 2.674066 3.059627 47 H 4.434442 8.579521 6.846441 3.908778 2.518378 48 H 3.076379 7.890698 5.746280 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317554 0.000000 38 H 4.709892 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741760 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829120 10.120251 7.382028 5.480835 42 H 11.088653 12.237550 13.922637 11.609441 9.520995 43 H 9.711314 11.140036 13.116348 11.557230 9.248365 44 H 6.064024 7.097151 9.046841 8.298499 6.114096 45 H 4.854902 5.511969 7.326730 6.668220 4.602275 46 H 5.806262 6.889200 8.469994 6.394399 4.056895 47 H 5.354066 6.961435 8.863525 7.541222 5.151379 48 H 6.693216 8.111947 9.929909 8.103407 5.716842 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491632 6.394372 6.056845 4.763875 4.403374 47 H 4.895420 6.878314 5.991851 4.922464 4.823800 48 H 3.557345 5.139903 4.555416 4.423385 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938892669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-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 2.16D-15 for 2089 340. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000070 -0.000000496 -0.000000500 2 9 0.000000133 0.000000098 -0.000000006 3 9 0.000000591 0.000000843 0.000000355 4 8 0.000000108 0.000000188 0.000000093 5 7 -0.000000250 0.000000200 0.000000426 6 7 -0.000000227 0.000000023 0.000000499 7 7 -0.000000352 0.000000335 0.000000789 8 7 0.000000009 -0.000000171 -0.000000219 9 7 -0.000000445 -0.000000408 -0.000000110 10 6 -0.000000339 0.000000242 0.000000725 11 6 -0.000000103 0.000000258 0.000000520 12 6 -0.000000202 -0.000000014 0.000000194 13 6 0.000000137 0.000000130 0.000000006 14 6 0.000000163 -0.000000023 -0.000000214 15 6 0.000000412 0.000000088 -0.000000376 16 6 -0.000000005 -0.000000183 -0.000000314 17 6 -0.000000212 -0.000000590 -0.000000469 18 6 -0.000000154 -0.000000382 -0.000000309 19 6 -0.000000196 -0.000000560 0.000000020 20 6 -0.000000208 -0.000000419 -0.000000260 21 6 -0.000000382 -0.000000588 -0.000000352 22 6 -0.000000495 -0.000000577 -0.000000233 23 6 -0.000000374 -0.000000382 -0.000000210 24 6 -0.000000123 -0.000000225 -0.000000228 25 6 -0.000000146 -0.000000218 -0.000000189 26 6 0.000000218 0.000000305 0.000000097 27 6 0.000000347 0.000000484 0.000000189 28 6 0.000000489 0.000000652 0.000000249 29 6 0.000000488 0.000000650 0.000000245 30 6 0.000000366 0.000000457 0.000000139 31 6 0.000000227 0.000000273 0.000000085 32 1 -0.000000392 0.000000256 0.000000845 33 1 -0.000000135 0.000000267 0.000000570 34 1 0.000000064 0.000000074 0.000000010 35 1 0.000000126 -0.000000077 -0.000000276 36 1 -0.000000284 -0.000000714 -0.000000562 37 1 -0.000000462 -0.000000733 -0.000000383 38 1 -0.000000542 -0.000000759 -0.000000274 39 1 -0.000000033 -0.000000103 -0.000000058 40 1 0.000000036 -0.000000076 -0.000000161 41 1 0.000000358 0.000000504 0.000000212 42 1 0.000000580 0.000000777 0.000000288 43 1 0.000000358 0.000000430 0.000000114 44 1 -0.000000161 -0.000000038 0.000000149 45 1 -0.000000216 -0.000000136 0.000000123 46 1 0.000000411 0.000000147 -0.000000341 47 1 0.000000407 -0.000000027 -0.000000557 48 1 0.000000484 0.000000216 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 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 0.000000190 RMS 0.000000040 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= -1.18D-11 DEPred=-3.77D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.65342601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57677 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07603 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A60 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10701 0.00000 0.00000 0.00000 0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13561 -0.00000 0.00000 0.00000 0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A78 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A79 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07888 -0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14338 -0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D2 3.11398 -0.00000 0.00000 -0.00000 -0.00000 3.11398 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11274 -0.00000 0.00000 -0.00000 -0.00000 -3.11274 D5 1.23099 0.00000 0.00000 -0.00001 -0.00001 1.23098 D6 -0.87997 -0.00000 0.00000 -0.00001 -0.00001 -0.87998 D7 -2.97662 0.00000 0.00000 -0.00001 -0.00001 -2.97663 D8 0.00204 0.00000 0.00000 0.00001 0.00001 0.00205 D9 3.11376 -0.00000 0.00000 -0.00000 -0.00000 3.11376 D10 -0.00324 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.124617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973919 7.928212 6.666781 2 9 0 -2.010732 10.807706 2.820775 3 9 0 2.348995 9.406339 -0.071960 4 8 0 1.087303 8.425755 4.448289 5 7 0 1.127551 11.186755 5.096724 6 7 0 2.119189 10.907639 5.972495 7 7 0 2.735370 12.581956 4.589400 8 7 0 -0.487355 7.382560 6.488942 9 7 0 3.761489 4.252795 11.999774 10 6 0 3.055914 11.767458 5.628246 11 6 0 1.517506 12.184068 4.282643 12 6 0 -0.104791 10.428542 5.106732 13 6 0 -0.056368 9.192566 4.169300 14 6 0 -1.346844 8.332262 4.367486 15 6 0 -1.354450 7.107855 3.441620 16 6 0 -1.471182 7.876920 5.798359 17 6 0 -2.190581 7.235597 8.031510 18 6 0 -0.870991 7.018634 7.765206 19 6 0 2.981987 4.723854 11.286262 20 6 0 0.123607 6.437373 8.684354 21 6 0 -0.112512 6.380287 10.061746 22 6 0 0.818356 5.817779 10.916923 23 6 0 2.013421 5.306451 10.402810 24 6 0 2.264350 5.366779 9.029876 25 6 0 1.324707 5.928464 8.182164 26 6 0 0.058717 9.653788 2.719806 27 6 0 1.168847 9.310337 1.952770 28 6 0 1.266846 9.753449 0.645384 29 6 0 0.295521 10.538324 0.050614 30 6 0 -0.817122 10.888826 0.804706 31 6 0 -0.912043 10.444225 2.109799 32 1 0 4.002440 11.814493 6.147849 33 1 0 0.888659 12.583462 3.500071 34 1 0 0.945314 8.005921 5.317351 35 1 0 -2.208108 8.961281 4.132534 36 1 0 -2.740529 7.011482 8.932583 37 1 0 -1.024916 6.794486 10.475499 38 1 0 0.629565 5.779356 11.983382 39 1 0 3.192238 4.971590 8.633085 40 1 0 1.514478 5.970946 7.116937 41 1 0 1.950836 8.700992 2.384528 42 1 0 0.412438 10.864241 -0.975663 43 1 0 -1.611952 11.500835 0.395502 44 1 0 -0.927120 11.085601 4.823369 45 1 0 -0.254322 10.104945 6.136246 46 1 0 -0.464742 6.500679 3.615397 47 1 0 -2.238578 6.494298 3.627262 48 1 0 -1.365850 7.414846 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900100 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654329 4.233239 4.794379 0.000000 5 N 5.468569 3.895183 5.601527 2.836408 0.000000 6 N 5.941276 5.196111 6.232347 3.089942 1.352118 7 N 7.653028 5.366702 5.653504 4.473259 2.188389 8 N 2.551933 5.244784 7.428728 2.780659 4.360974 9 N 9.344261 12.670415 13.201549 9.032706 10.132597 10 C 7.223382 5.871450 6.210230 4.053973 2.082862 11 C 6.630937 4.059544 5.231608 3.786479 1.345149 12 C 4.113065 3.000329 5.821066 2.421939 1.446947 13 C 4.043279 2.871713 4.880549 1.404926 2.497714 14 C 2.845591 2.993474 5.875504 2.437282 3.847409 15 C 3.700989 3.808550 5.598552 2.951678 5.053428 16 C 1.736377 4.212675 7.168927 2.944444 4.266230 17 C 1.719250 6.320132 9.538664 5.000048 5.935876 18 C 2.540901 6.332731 8.802876 4.100834 5.337434 19 C 8.190258 11.558762 12.301852 8.003235 9.138840 20 C 3.985958 7.618186 9.510002 4.777720 6.036192 21 C 4.702075 8.696951 10.858546 6.093800 7.020779 22 C 6.074454 9.922234 11.660882 6.979763 7.924407 23 C 6.760555 10.195336 11.253555 6.785578 7.969773 24 C 6.291631 9.296932 9.958345 5.633268 7.115765 25 C 4.977305 7.979765 9.015284 4.498293 6.099872 26 C 5.268122 2.371569 3.619470 2.356631 3.023596 27 C 6.426093 3.620120 2.345527 2.648915 3.661570 28 C 7.587674 4.072628 1.343918 4.032009 4.678482 29 C 7.827873 3.614576 2.348014 4.942612 5.155189 30 C 6.912375 2.344316 3.604249 4.792625 4.721434 31 C 5.598905 1.358205 4.058528 3.679693 3.692292 32 H 8.002628 6.945594 6.871616 4.782266 3.124724 33 H 6.827804 3.467164 4.998610 4.269087 2.134750 34 H 4.145767 4.777143 5.742488 0.975546 3.193680 35 H 2.841849 2.273533 6.216352 3.353539 4.124199 36 H 2.455346 7.231743 10.616986 6.063114 6.863582 37 H 4.426090 8.698998 11.377782 6.591643 7.270238 38 H 6.772660 10.780020 12.706011 7.999411 8.770063 39 H 7.115438 9.742387 9.805910 5.820183 7.442920 40 H 4.917239 7.367385 8.011154 3.651061 5.606749 41 H 6.571764 4.508057 2.586576 2.254009 3.769991 42 H 8.859719 4.504208 2.586969 5.985057 6.122849 43 H 7.344898 2.553703 4.504946 5.759096 5.450231 44 H 4.190066 2.293867 6.125120 3.357583 2.075242 45 H 3.523613 3.817224 6.768097 2.732917 2.039728 46 H 4.200567 4.644565 5.473260 2.609305 5.166143 47 H 3.440277 4.394067 6.573436 3.932697 5.958969 48 H 4.593675 3.479811 4.883597 3.355289 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414405 6.405306 0.000000 9 N 9.127551 11.195601 7.630030 0.000000 10 C 1.317289 1.358439 5.702883 9.877467 0.000000 11 C 2.201565 1.317425 5.651699 11.291353 2.085883 12 C 2.434166 3.601575 3.366729 10.030054 3.471992 13 C 3.305456 4.411151 2.973653 10.014674 4.294752 14 C 4.606735 5.896917 2.478151 10.049324 5.724890 15 C 5.736711 6.928912 3.180171 10.371412 6.778240 16 C 4.701738 6.426043 1.299697 8.886657 5.971584 17 C 6.024745 8.043425 2.302628 7.750571 7.337517 18 C 5.222964 7.351336 1.381473 6.858665 6.522155 19 C 8.198765 10.327563 6.489941 1.156987 9.034985 20 C 5.596410 7.832359 2.467080 5.385033 6.807938 21 C 6.496106 8.747440 3.729610 4.825976 7.662667 22 C 7.214306 9.458678 4.874468 3.504820 8.268945 23 C 7.142282 9.340766 5.087482 2.591568 8.101102 24 C 6.330070 8.485191 4.253422 3.507517 7.291526 25 C 5.505091 7.692001 2.874885 4.829070 6.604046 26 C 4.049403 4.385661 4.434305 11.357774 4.680791 27 C 4.428624 4.484340 5.199633 11.543085 4.807035 28 C 5.516951 5.070728 6.545647 12.860894 5.664442 29 C 6.207321 5.543454 7.212753 13.939269 6.343542 30 C 5.943763 5.459927 6.686792 13.796019 6.248115 31 C 4.931890 4.901218 5.360134 12.569299 5.465811 32 H 2.097562 2.150169 6.317961 9.564641 1.080792 33 H 3.230397 2.144057 6.154360 12.243288 3.145152 34 H 3.197994 4.967325 1.952881 8.165266 4.324401 35 H 5.089131 6.144590 3.317530 10.940721 6.149935 36 H 6.896304 8.937499 3.344529 7.700276 8.193698 37 H 6.861520 9.070872 4.065395 5.629678 8.054779 38 H 8.040462 10.265512 5.831521 3.484193 9.062686 39 H 6.592940 8.630052 4.893826 3.489313 7.431787 40 H 5.103564 7.182234 2.528708 5.642978 6.179949 41 H 4.215584 4.531980 4.952701 10.747924 4.598491 42 H 7.154843 6.270286 8.285654 14.942868 7.170451 43 H 6.736182 6.136515 7.440089 14.699220 7.017241 44 H 3.260699 3.963289 4.084120 10.962257 4.120354 45 H 2.510913 4.179303 2.755011 9.206267 3.738940 46 H 5.626180 6.940557 3.005908 9.654625 6.647220 47 H 6.630825 7.919941 3.470591 10.541541 7.735748 48 H 6.094848 6.952456 4.187754 11.337968 6.996739 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800845 2.546286 1.563563 0.000000 15 C 5.892656 3.919338 2.561358 1.535076 0.000000 16 C 5.457213 2.975928 2.527144 1.506716 2.481794 17 C 7.231271 4.806220 4.827138 3.916585 4.667175 18 C 6.671947 4.391130 4.280203 3.673766 4.351447 19 C 10.336836 8.958697 8.936003 8.923500 9.275050 20 C 7.371737 5.364790 5.292371 4.938438 5.488210 21 C 8.350980 6.398484 6.529395 6.144785 6.774794 22 C 9.221286 7.474601 7.595048 7.342060 7.890851 23 C 9.219760 7.666230 7.631682 7.541356 7.940137 24 C 8.340829 6.828274 6.606632 6.600962 6.881545 25 C 7.374009 5.634931 5.353953 5.240915 5.571499 26 C 3.312528 2.514834 1.525451 2.537102 2.999973 27 C 3.715939 3.580504 2.535355 3.621628 3.665329 28 C 4.381825 4.716011 3.805715 4.764996 4.657177 29 C 4.702318 5.073128 4.347236 5.118541 5.097985 30 C 4.384540 4.384826 3.844026 4.417016 4.640882 31 C 3.694728 3.103789 2.557415 3.121953 3.619508 32 H 3.128973 4.458041 5.221406 6.626497 7.627082 33 H 1.080455 2.865655 3.583172 4.880839 5.917536 34 H 4.342227 2.648806 1.931195 2.502544 3.100613 35 H 4.928396 2.743329 2.164446 1.092082 2.154364 36 H 8.155271 5.767196 5.886486 4.952467 5.664024 37 H 8.594356 6.548026 6.815938 6.306838 7.048563 38 H 10.055354 8.333218 8.554553 8.271964 8.869212 39 H 8.587835 7.285869 6.949494 7.077621 7.224078 40 H 6.829064 5.151030 4.640577 4.617624 4.799090 41 H 3.990293 3.823666 2.730554 3.865589 3.818435 42 H 5.532892 6.119876 5.430001 6.168892 6.061743 43 H 5.036882 5.061327 4.689296 5.087907 5.351955 44 H 2.734084 1.090068 2.183941 2.822211 4.232529 45 H 3.301207 1.089483 2.177269 2.732129 4.177780 46 H 6.056024 4.216841 2.778458 2.167587 1.091074 47 H 6.849174 4.713826 3.512335 2.172840 1.092061 48 H 5.884244 4.246040 2.832836 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607399 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228051 0.000000 21 C 4.718302 3.028496 2.501374 3.717409 1.398650 22 C 5.973420 4.403353 3.772170 2.452423 2.418872 23 C 6.320660 5.197913 4.267125 1.434582 2.793470 24 C 5.540552 4.933116 3.762762 2.453494 2.418334 25 C 4.158846 3.753471 2.486647 3.719286 1.397793 26 C 3.869798 6.254694 5.767535 10.306984 6.776825 27 C 4.879856 7.248544 6.572462 10.556390 7.393285 28 C 6.129543 8.535118 7.920948 11.893982 8.770882 29 C 6.575780 8.987960 8.559434 12.933095 9.559750 30 C 5.868215 8.213354 7.964286 12.739825 9.098860 31 C 4.528704 6.855408 6.612109 11.493197 7.768667 32 H 6.751826 7.928933 7.026125 8.815995 7.098775 33 H 5.744781 7.656064 7.228766 11.259672 8.076911 34 H 2.467278 4.218281 3.204012 7.109705 3.804241 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490499 1.079167 2.204086 6.596987 2.931637 37 H 4.821457 2.743435 2.723898 4.582589 2.157506 38 H 6.860570 5.068644 4.645480 2.670945 3.401848 39 H 6.182564 5.870466 4.631785 2.673000 3.401125 40 H 3.779623 4.020354 2.684839 4.592613 2.146828 41 H 4.903421 7.154518 6.304342 9.804171 6.939059 42 H 7.639338 10.053454 9.635283 13.952123 10.629981 43 H 6.507184 8.765597 8.657465 13.624992 9.866908 44 H 3.397387 5.168272 5.019739 9.875319 6.133290 45 H 2.561057 3.946428 3.543884 8.121115 4.481826 46 H 2.769888 4.797987 4.201694 8.595302 5.103380 47 H 2.685927 4.466456 4.389511 9.436580 5.581875 48 H 3.436698 5.699846 5.407994 10.257126 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040474 9.082111 9.041502 7.941048 6.731873 27 C 8.716798 9.626881 9.388694 8.175403 7.089901 28 C 10.096966 11.008867 10.748977 9.515124 8.452035 29 C 10.847974 11.858903 11.725683 10.547432 9.403836 30 C 10.320669 11.430103 11.458555 10.375062 9.144370 31 C 8.965952 10.097708 10.184747 9.151906 7.891055 32 H 7.860154 8.297170 8.025926 7.273242 6.778940 33 H 9.085004 10.039377 10.092957 9.195204 8.148688 34 H 5.125521 6.013259 5.855756 4.742127 3.559061 35 H 6.797691 8.066537 8.396156 7.543691 6.170758 36 H 2.929145 4.245963 5.260109 5.269092 4.273430 37 H 1.084082 2.132244 3.383937 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866256 3.389315 2.141650 1.082832 41 H 8.281471 9.077290 8.707449 7.441500 6.456898 42 H 11.925008 12.925368 12.764083 11.565573 10.443176 43 H 11.041042 12.202616 12.315029 11.278510 10.015358 44 H 7.088312 8.241847 8.554269 7.783644 6.553494 45 H 5.413201 6.510400 6.809682 6.096476 4.911426 46 H 6.457088 7.444795 7.323691 6.168489 4.938109 47 H 6.777591 7.933579 8.086935 7.122914 5.810705 48 H 7.837595 8.941652 8.944154 7.835892 6.553284 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654473 5.647896 6.481396 7.248871 7.254944 33 H 3.143343 3.631252 4.037479 4.053784 3.611991 34 H 3.201368 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041557 4.089586 36 H 7.308636 8.323806 9.604952 10.027242 9.208457 37 H 8.336704 9.153087 10.518497 11.155182 10.503858 38 H 10.057382 10.647620 12.031198 12.851082 12.375879 39 H 8.167546 8.218604 9.506665 10.631948 10.600574 40 H 5.917544 6.159514 7.499976 8.501748 8.334636 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728908 3.973031 4.903435 4.957172 4.024981 45 H 3.460289 4.489798 5.708508 6.125771 5.418167 46 H 3.319366 3.650632 4.732851 5.439508 5.223025 47 H 4.010415 4.727002 5.639296 5.963910 5.412878 48 H 2.673590 3.195731 3.931862 4.243825 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506583 0.000000 33 H 3.122774 4.159046 0.000000 34 H 4.436608 4.953884 4.925403 0.000000 35 H 2.823183 7.125532 4.807304 3.501510 0.000000 36 H 7.853500 8.734488 8.586626 5.257780 5.208229 37 H 9.127883 8.318853 9.264480 5.652952 6.806477 38 H 11.028381 9.047243 10.877938 7.035144 8.933803 39 H 9.452413 7.325172 9.465458 5.024930 8.083089 40 H 7.139303 6.424650 7.562984 2.775532 5.630844 41 H 3.363095 5.297693 4.176869 3.177366 4.518859 42 H 3.383894 8.033399 4.818164 6.932242 6.048322 43 H 2.131927 8.044207 4.130798 6.555809 4.557428 44 H 2.788378 5.156170 2.700326 3.637919 2.575056 45 H 4.093896 4.587232 3.794584 2.552571 3.023261 46 H 4.244815 7.389562 6.232595 2.674071 3.059627 47 H 4.434446 8.579518 6.846438 3.908782 2.518380 48 H 3.076382 7.890696 5.746277 3.772788 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317543 0.000000 38 H 4.709888 2.457948 0.000000 39 H 6.280811 4.949932 4.294679 0.000000 40 H 4.741769 4.290300 4.949956 2.472306 0.000000 41 H 8.230454 8.829138 10.120262 7.382004 5.480808 42 H 11.088656 12.237565 13.922645 11.609421 9.520977 43 H 9.711319 11.140048 13.116352 11.557208 9.248347 44 H 6.064036 7.097168 9.046838 8.298445 6.114045 45 H 4.854919 5.511993 7.326730 6.668157 4.602212 46 H 5.806255 6.889203 8.470005 6.394436 4.056933 47 H 5.354051 6.961424 8.863528 7.541264 5.151423 48 H 6.693208 8.111947 9.929917 8.103435 5.716868 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462840 5.955853 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491622 6.394368 6.056845 4.763874 4.403373 47 H 4.895414 6.878315 5.991857 4.922465 4.823801 48 H 3.557341 5.139903 4.555420 4.423387 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724201 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4945225164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000007 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2937 2799. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000000397 -0.000000520 2 9 0.000000149 0.000000051 0.000000024 3 9 0.000000523 0.000000904 0.000000430 4 8 -0.000000057 0.000000181 0.000000103 5 7 0.000000283 -0.000000511 0.000000242 6 7 -0.000000711 0.000000574 0.000000627 7 7 -0.000000175 0.000000384 0.000000615 8 7 0.000000179 -0.000000357 0.000000051 9 7 -0.000000233 -0.000000596 0.000000067 10 6 -0.000000378 -0.000000098 0.000000682 11 6 -0.000000299 0.000000750 0.000000899 12 6 -0.000000149 -0.000000011 0.000000240 13 6 0.000000354 0.000000169 -0.000000094 14 6 0.000000024 -0.000000226 -0.000000295 15 6 0.000000572 0.000000072 -0.000000425 16 6 -0.000000220 -0.000000089 -0.000000443 17 6 -0.000000068 -0.000000556 -0.000000364 18 6 -0.000000160 -0.000000358 -0.000000427 19 6 -0.000000836 -0.000000167 -0.000000513 20 6 -0.000000157 -0.000000410 -0.000000346 21 6 -0.000000334 -0.000000469 -0.000000385 22 6 -0.000000067 -0.000000737 -0.000000239 23 6 -0.000000263 -0.000000456 -0.000000187 24 6 -0.000000153 -0.000000320 0.000000111 25 6 -0.000000229 -0.000000281 -0.000000050 26 6 0.000000186 0.000000322 0.000000103 27 6 0.000000252 0.000000607 0.000000236 28 6 0.000000692 0.000000553 0.000000153 29 6 0.000000426 0.000000667 0.000000301 30 6 0.000000295 0.000000452 0.000000052 31 6 0.000000250 0.000000163 0.000000238 32 1 -0.000000403 0.000000283 0.000000847 33 1 -0.000000191 0.000000238 0.000000495 34 1 0.000000044 0.000000090 0.000000074 35 1 0.000000156 -0.000000088 -0.000000300 36 1 -0.000000291 -0.000000727 -0.000000528 37 1 -0.000000490 -0.000000642 -0.000000401 38 1 -0.000000537 -0.000000708 -0.000000358 39 1 -0.000000192 -0.000000134 -0.000000049 40 1 -0.000000023 -0.000000113 -0.000000186 41 1 0.000000382 0.000000537 0.000000200 42 1 0.000000583 0.000000776 0.000000244 43 1 0.000000353 0.000000401 0.000000074 44 1 -0.000000113 -0.000000005 0.000000099 45 1 -0.000000209 -0.000000111 0.000000081 46 1 0.000000346 0.000000155 -0.000000355 47 1 0.000000362 -0.000000021 -0.000000542 48 1 0.000000476 0.000000260 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000904 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 0.000000559 RMS 0.000000129 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 5.64D-11 DEPred=-1.12D-11 R=-5.01D+00 Trust test=-5.01D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.06681342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.11573 0.88427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.334300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973914 7.928215 6.666781 2 9 0 -2.010735 10.807699 2.820772 3 9 0 2.349000 9.406349 -0.071958 4 8 0 1.087306 8.425760 4.448291 5 7 0 1.127545 11.186759 5.096726 6 7 0 2.119179 10.907648 5.972501 7 7 0 2.735361 12.581966 4.589408 8 7 0 -0.487352 7.382557 6.488940 9 7 0 3.761483 4.252782 11.999772 10 6 0 3.055903 11.767469 5.628255 11 6 0 1.517499 12.184074 4.282647 12 6 0 -0.104795 10.428542 5.106730 13 6 0 -0.056367 9.192566 4.169299 14 6 0 -1.346841 8.332258 4.367484 15 6 0 -1.354441 7.107850 3.441619 16 6 0 -1.471179 7.876918 5.798357 17 6 0 -2.190577 7.235601 8.031511 18 6 0 -0.870987 7.018635 7.765205 19 6 0 2.981983 4.723844 11.286261 20 6 0 0.123609 6.437373 8.684353 21 6 0 -0.112496 6.380315 10.061749 22 6 0 0.818370 5.817804 10.916925 23 6 0 2.013420 5.306444 10.402808 24 6 0 2.264335 5.366743 9.029871 25 6 0 1.324694 5.928432 8.182159 26 6 0 0.058719 9.653789 2.719806 27 6 0 1.168850 9.310342 1.952771 28 6 0 1.266849 9.753454 0.645385 29 6 0 0.295521 10.538325 0.050613 30 6 0 -0.817124 10.888823 0.804704 31 6 0 -0.912044 10.444222 2.109798 32 1 0 4.002426 11.814507 6.147862 33 1 0 0.888654 12.583465 3.500072 34 1 0 0.945316 8.005924 5.317352 35 1 0 -2.208106 8.961274 4.132530 36 1 0 -2.740524 7.011488 8.932585 37 1 0 -1.024888 6.794541 10.475503 38 1 0 0.629590 5.779404 11.983387 39 1 0 3.192211 4.971529 8.633077 40 1 0 1.514454 5.970892 7.116929 41 1 0 1.950841 8.700999 2.384529 42 1 0 0.412438 10.864243 -0.975663 43 1 0 -1.611956 11.500829 0.395500 44 1 0 -0.927126 11.085600 4.823365 45 1 0 -0.254327 10.104947 6.136245 46 1 0 -0.464732 6.500677 3.615399 47 1 0 -2.238569 6.494292 3.627258 48 1 0 -1.365838 7.414842 2.394494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900094 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654327 4.233239 4.794380 0.000000 5 N 5.468561 3.895184 5.601527 2.836407 0.000000 6 N 5.941266 5.196112 6.232352 3.089944 1.352118 7 N 7.653019 5.366706 5.653508 4.473260 2.188389 8 N 2.551933 5.244783 7.428729 2.780660 4.360976 9 N 9.344259 12.670417 13.201554 9.032709 10.132607 10 C 7.223372 5.871452 6.210236 4.053975 2.082861 11 C 6.630930 4.059548 5.231609 3.786480 1.345149 12 C 4.113057 3.000328 5.821066 2.421939 1.446947 13 C 4.043276 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875505 2.437282 3.847409 15 C 3.700994 3.808549 5.598553 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944444 4.266228 17 C 1.719250 6.320128 9.538665 5.000046 5.935870 18 C 2.540900 6.332728 8.802876 4.100833 5.337432 19 C 8.190257 11.558764 12.301856 8.003238 9.138849 20 C 3.985958 7.618185 9.510004 4.777721 6.036193 21 C 4.702076 8.696941 10.858539 6.093790 7.020760 22 C 6.074453 9.922226 11.660877 6.979756 7.924393 23 C 6.760554 10.195337 11.253558 6.785580 7.969780 24 C 6.291629 9.296942 9.958357 5.633281 7.115793 25 C 4.977303 7.979774 9.015296 4.498307 6.099900 26 C 5.268119 2.371569 3.619470 2.356631 3.023597 27 C 6.426093 3.620120 2.345527 2.648916 3.661571 28 C 7.587673 4.072628 1.343918 4.032010 4.678483 29 C 7.827870 3.614576 2.348014 4.942613 5.155190 30 C 6.912372 2.344316 3.604249 4.792626 4.721435 31 C 5.598901 1.358205 4.058528 3.679693 3.692293 32 H 8.002617 6.945596 6.871624 4.782268 3.124724 33 H 6.827798 3.467168 4.998608 4.269086 2.134750 34 H 4.145765 4.777143 5.742489 0.975546 3.193681 35 H 2.841848 2.273532 6.216352 3.353538 4.124200 36 H 2.455347 7.231739 10.616987 6.063113 6.863575 37 H 4.426091 8.698978 11.377767 6.591625 7.270199 38 H 6.772661 10.780008 12.706000 7.999398 8.770037 39 H 7.115435 9.742403 9.805930 5.820204 7.442964 40 H 4.917234 7.367402 8.011175 3.651090 5.606799 41 H 6.571765 4.508056 2.586576 2.254011 3.769991 42 H 8.859717 4.504208 2.586969 5.985058 6.122850 43 H 7.344894 2.553704 4.504946 5.759096 5.450233 44 H 4.190060 2.293865 6.125118 3.357583 2.075242 45 H 3.523604 3.817222 6.768097 2.732917 2.039728 46 H 4.200571 4.644566 5.473264 2.609305 5.166144 47 H 3.440286 4.394065 6.573437 3.932697 5.958969 48 H 4.593680 3.479811 4.883596 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414406 6.405307 0.000000 9 N 9.127562 11.195612 7.630030 0.000000 10 C 1.317289 1.358439 5.702884 9.877479 0.000000 11 C 2.201565 1.317425 5.651701 11.291363 2.085883 12 C 2.434166 3.601575 3.366732 10.030062 3.471991 13 C 3.305457 4.411153 2.973654 10.014677 4.294753 14 C 4.606735 5.896918 2.478151 10.049324 5.724891 15 C 5.736712 6.928914 3.180169 10.371407 6.778241 16 C 4.701736 6.426042 1.299697 8.886656 5.971582 17 C 6.024736 8.043417 2.302628 7.750569 7.337508 18 C 5.222960 7.351333 1.381473 6.858664 6.522151 19 C 8.198775 10.327572 6.489940 1.156987 9.034995 20 C 5.596410 7.832359 2.467080 5.385032 6.807937 21 C 6.496081 8.747416 3.729607 4.825977 7.662640 22 C 7.214288 9.458659 4.874466 3.504820 8.268924 23 C 7.142289 9.340773 5.087481 2.591568 8.101109 24 C 6.330103 8.485224 4.253424 3.507517 7.291561 25 C 5.505124 7.692032 2.874888 4.829070 6.604079 26 C 4.049406 4.385664 4.434305 11.357778 4.680795 27 C 4.428628 4.484344 5.199634 11.543089 4.807039 28 C 5.516956 5.070733 6.545648 12.860898 5.664448 29 C 6.207325 5.543460 7.212754 13.939273 6.343547 30 C 5.943766 5.459933 6.686792 13.796022 6.248120 31 C 4.931892 4.901223 5.360134 12.569303 5.465815 32 H 2.097562 2.150169 6.317961 9.564653 1.080791 33 H 3.230396 2.144058 6.154362 12.243297 3.145152 34 H 3.197996 4.967326 1.952880 8.165268 4.324403 35 H 5.089132 6.144592 3.317531 10.940721 6.149936 36 H 6.896294 8.937490 3.344529 7.700272 8.193687 37 H 6.861474 9.070825 4.065389 5.629679 8.054730 38 H 8.040430 10.265478 5.831518 3.484193 9.062649 39 H 6.592994 8.630106 4.893829 3.489313 7.431846 40 H 5.103623 7.182290 2.528714 5.642978 6.180010 41 H 4.215588 4.531983 4.952703 10.747928 4.598495 42 H 7.154847 6.270292 8.285654 14.942872 7.170457 43 H 6.736185 6.136522 7.440089 14.699224 7.017246 44 H 3.260698 3.963289 4.084124 10.962265 4.120353 45 H 2.510911 4.179302 2.755014 9.206276 3.738938 46 H 5.626182 6.940560 3.005905 9.654618 6.647222 47 H 6.630825 7.919943 3.470590 10.541536 7.735749 48 H 6.094848 6.952457 4.187752 11.337963 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975927 2.527143 1.506716 2.481795 17 C 7.231265 4.806215 4.827137 3.916586 4.667178 18 C 6.671945 4.391129 4.280202 3.673766 4.351446 19 C 10.336845 8.958704 8.936006 8.923499 9.275045 20 C 7.371738 5.364792 5.292372 4.938438 5.488208 21 C 8.350960 6.398470 6.529386 6.144782 6.774795 22 C 9.221271 7.474591 7.595041 7.342057 7.890851 23 C 9.219767 7.666236 7.631684 7.541355 7.940132 24 C 8.340857 6.828296 6.606644 6.600964 6.881537 25 C 7.374038 5.634953 5.353966 5.240918 5.571491 26 C 3.312530 2.514834 1.525451 2.537101 2.999973 27 C 3.715940 3.580503 2.535355 3.621628 3.665329 28 C 4.381827 4.716010 3.805715 4.764996 4.657178 29 C 4.702321 5.073127 4.347236 5.118540 5.097985 30 C 4.384544 4.384826 3.844026 4.417015 4.640882 31 C 3.694732 3.103788 2.557414 3.121952 3.619508 32 H 3.128973 4.458040 5.221407 6.626497 7.627083 33 H 1.080455 2.865656 3.583172 4.880840 5.917537 34 H 4.342229 2.648807 1.931196 2.502544 3.100612 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155264 5.767191 5.886484 4.952467 5.664028 37 H 8.594316 6.547996 6.815920 6.306831 7.048566 38 H 10.055326 8.333200 8.554542 8.271960 8.869213 39 H 8.587882 7.285902 6.949513 7.077625 7.224068 40 H 6.829114 5.151069 4.640602 4.617629 4.799076 41 H 3.990294 3.823666 2.730554 3.865589 3.818436 42 H 5.532896 6.119875 5.430001 6.168892 6.061743 43 H 5.036887 5.061327 4.689296 5.087906 5.351955 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732129 4.177780 46 H 6.056027 4.216841 2.778459 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246039 2.832834 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540553 4.933112 3.762761 2.453494 2.418334 25 C 4.158848 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767534 10.306987 6.776826 27 C 4.879856 7.248544 6.572462 10.556394 7.393286 28 C 6.129544 8.535118 7.920948 11.893986 8.770884 29 C 6.575779 8.987959 8.559433 12.933099 9.559750 30 C 5.868213 8.213351 7.964285 12.739828 9.098860 31 C 4.528703 6.855405 6.612107 11.493200 7.768667 32 H 6.751824 7.928922 7.026120 8.816006 7.098774 33 H 5.744781 7.656060 7.228764 11.259680 8.076912 34 H 2.467277 4.218280 3.204011 7.109707 3.804241 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821453 2.743439 2.723897 4.582590 2.157506 38 H 6.860568 5.068646 4.645480 2.670945 3.401848 39 H 6.182567 5.870461 4.631785 2.673000 3.401125 40 H 3.779625 4.020349 2.684838 4.592613 2.146828 41 H 4.903422 7.154519 6.304343 9.804175 6.939061 42 H 7.639337 10.053453 9.635282 13.952127 10.629982 43 H 6.507182 8.765594 8.657463 13.624995 9.866908 44 H 3.397388 5.168268 5.019739 9.875327 6.133293 45 H 2.561056 3.946421 3.543883 8.121123 4.481829 46 H 2.769888 4.797990 4.201693 8.595296 5.103376 47 H 2.685928 4.466462 4.389512 9.436576 5.581875 48 H 3.436698 5.699849 5.407993 10.257121 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040465 9.082105 9.041504 7.941060 6.731886 27 C 8.716791 9.626875 9.388697 8.175415 7.089914 28 C 10.096959 11.008861 10.748980 9.515136 8.452047 29 C 10.847966 11.858897 11.725685 10.547443 9.403847 30 C 10.320660 11.430096 11.458557 10.375072 9.144381 31 C 8.965943 10.097701 10.184749 9.151917 7.891066 32 H 7.860124 8.297146 8.025933 7.273280 6.778975 33 H 9.084986 10.039364 10.092963 9.195230 8.148714 34 H 5.125512 6.013253 5.855758 4.742139 3.559076 35 H 6.797688 8.066535 8.396157 7.543695 6.170762 36 H 2.929150 4.245965 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281464 9.077285 8.707453 7.441513 6.456911 42 H 11.925000 12.925362 12.764086 11.565584 10.443187 43 H 11.041034 12.202609 12.315031 11.278520 10.015368 44 H 7.088299 8.241838 8.554275 7.783664 6.553516 45 H 5.413186 6.510390 6.809689 6.096499 4.911451 46 H 6.457088 7.444794 7.323685 6.168479 4.938098 47 H 6.777599 7.933584 8.086932 7.122902 5.810693 48 H 7.837595 8.941651 8.944150 7.835885 6.553277 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647901 6.481403 7.248878 7.254950 33 H 3.143344 3.631251 4.037478 4.053784 3.611993 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041556 4.089584 36 H 7.308634 8.323806 9.604952 10.027241 9.208454 37 H 8.336686 9.153071 10.518481 11.155165 10.503840 38 H 10.057370 10.647610 12.031187 12.851071 12.375867 39 H 8.167565 8.218624 9.506685 10.631967 10.600593 40 H 5.917566 6.159537 7.499998 8.501768 8.334656 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973030 4.903433 4.957170 4.024979 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650636 4.732855 5.439511 5.223027 47 H 4.010414 4.727002 5.639296 5.963909 5.412876 48 H 2.673588 3.195729 3.931861 4.243824 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122777 4.159046 0.000000 34 H 4.436608 4.953886 4.925404 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853497 8.734475 8.586620 5.257778 5.208230 37 H 9.127865 8.318800 9.264444 5.652935 6.806470 38 H 11.028369 9.047201 10.877913 7.035133 8.933799 39 H 9.452431 7.325237 9.465500 5.024950 8.083095 40 H 7.139323 6.424714 7.563029 2.775563 5.630850 41 H 3.363095 5.297699 4.176867 3.177367 4.518859 42 H 3.383894 8.033407 4.818164 6.932242 6.048320 43 H 2.131928 8.044213 4.130802 6.555809 4.557426 44 H 2.788376 5.156169 2.700326 3.637920 2.575058 45 H 4.093894 4.587231 3.794584 2.552573 3.023261 46 H 4.244816 7.389565 6.232597 2.674070 3.059627 47 H 4.434444 8.579520 6.846439 3.908781 2.518378 48 H 3.076381 7.890696 5.746277 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317556 0.000000 38 H 4.709893 2.457949 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741759 4.290300 4.949956 2.472307 0.000000 41 H 8.230455 8.829122 10.120252 7.382026 5.480833 42 H 11.088655 12.237548 13.922633 11.609440 9.520996 43 H 9.711317 11.140030 13.116340 11.557226 9.248365 44 H 6.064032 7.097140 9.046822 8.298476 6.114080 45 H 4.854913 5.511961 7.326711 6.668192 4.602253 46 H 5.806257 6.889206 8.470006 6.394421 4.056915 47 H 5.354058 6.961438 8.863537 7.541247 5.151400 48 H 6.693211 8.111949 9.929917 8.103425 5.716857 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462839 5.955851 4.499712 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491626 6.394371 6.056847 4.763875 4.403373 47 H 4.895415 6.878314 5.991855 4.922465 4.823801 48 H 3.557339 5.139903 4.555420 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4943538269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000012 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 1621. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000057 -0.000000462 -0.000000463 2 9 0.000000087 0.000000088 -0.000000001 3 9 0.000000574 0.000000864 0.000000383 4 8 0.000000095 0.000000188 0.000000066 5 7 -0.000000102 -0.000000127 0.000000284 6 7 -0.000000417 0.000000268 0.000000584 7 7 -0.000000286 0.000000261 0.000000766 8 7 0.000000036 -0.000000194 -0.000000270 9 7 -0.000000416 -0.000000457 -0.000000097 10 6 -0.000000267 0.000000206 0.000000646 11 6 -0.000000194 0.000000474 0.000000737 12 6 -0.000000091 0.000000022 0.000000203 13 6 0.000000149 0.000000070 0.000000049 14 6 0.000000103 -0.000000088 -0.000000248 15 6 0.000000419 0.000000077 -0.000000383 16 6 0.000000019 -0.000000209 -0.000000267 17 6 -0.000000276 -0.000000488 -0.000000399 18 6 -0.000000157 -0.000000373 -0.000000470 19 6 -0.000000396 -0.000000439 -0.000000134 20 6 -0.000000198 -0.000000416 -0.000000196 21 6 -0.000000363 -0.000000574 -0.000000263 22 6 -0.000000421 -0.000000607 -0.000000278 23 6 -0.000000301 -0.000000435 -0.000000166 24 6 -0.000000100 -0.000000263 -0.000000085 25 6 -0.000000090 -0.000000231 -0.000000222 26 6 0.000000208 0.000000326 0.000000101 27 6 0.000000359 0.000000522 0.000000183 28 6 0.000000522 0.000000651 0.000000210 29 6 0.000000444 0.000000635 0.000000288 30 6 0.000000359 0.000000428 0.000000128 31 6 0.000000265 0.000000277 0.000000033 32 1 -0.000000411 0.000000257 0.000000845 33 1 -0.000000163 0.000000268 0.000000533 34 1 0.000000056 0.000000086 0.000000042 35 1 0.000000131 -0.000000081 -0.000000270 36 1 -0.000000287 -0.000000713 -0.000000561 37 1 -0.000000460 -0.000000740 -0.000000397 38 1 -0.000000552 -0.000000767 -0.000000305 39 1 -0.000000066 -0.000000102 -0.000000068 40 1 0.000000028 -0.000000075 -0.000000176 41 1 0.000000378 0.000000517 0.000000233 42 1 0.000000584 0.000000770 0.000000286 43 1 0.000000358 0.000000411 0.000000110 44 1 -0.000000149 -0.000000026 0.000000121 45 1 -0.000000253 -0.000000138 0.000000124 46 1 0.000000406 0.000000143 -0.000000344 47 1 0.000000408 -0.000000022 -0.000000558 48 1 0.000000483 0.000000216 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 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 0.000000092 RMS 0.000000025 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -5.23D-11 DEPred=-5.33D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.36625642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94433 0.05567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 -0.00000 0.00000 0.00000 3.12433 D107 -3.13803 -0.00000 -0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.862579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928237 6.666791 2 9 0 -2.010739 10.807688 2.820763 3 9 0 2.349009 9.406348 -0.071953 4 8 0 1.087309 8.425767 4.448296 5 7 0 1.127540 11.186770 5.096721 6 7 0 2.119174 10.907666 5.972498 7 7 0 2.735349 12.581985 4.589403 8 7 0 -0.487349 7.382558 6.488943 9 7 0 3.761474 4.252745 11.999762 10 6 0 3.055895 11.767489 5.628251 11 6 0 1.517489 12.184088 4.282642 12 6 0 -0.104798 10.428550 5.106726 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346837 8.332259 4.367487 15 6 0 -1.354434 7.107848 3.441627 16 6 0 -1.471175 7.876925 5.798362 17 6 0 -2.190570 7.235621 8.031520 18 6 0 -0.870983 7.018643 7.765210 19 6 0 2.981976 4.723815 11.286254 20 6 0 0.123611 6.437373 8.684355 21 6 0 -0.112493 6.380312 10.061751 22 6 0 0.818370 5.817792 10.916925 23 6 0 2.013416 5.306426 10.402805 24 6 0 2.264330 5.366728 9.029867 25 6 0 1.324692 5.928425 8.182158 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168856 9.310344 1.952774 28 6 0 1.266855 9.753451 0.645386 29 6 0 0.295524 10.538314 0.050610 30 6 0 -0.817124 10.888810 0.804697 31 6 0 -0.912045 10.444213 2.109792 32 1 0 4.002418 11.814533 6.147858 33 1 0 0.888642 12.583475 3.500067 34 1 0 0.945318 8.005931 5.317357 35 1 0 -2.208104 8.961272 4.132530 36 1 0 -2.740516 7.011515 8.932596 37 1 0 -1.024882 6.794542 10.475508 38 1 0 0.629591 5.779390 11.983387 39 1 0 3.192203 4.971508 8.633071 40 1 0 1.514450 5.970887 7.116928 41 1 0 1.950848 8.701007 2.384536 42 1 0 0.412441 10.864228 -0.975668 43 1 0 -1.611959 11.500810 0.395488 44 1 0 -0.927130 11.085603 4.823357 45 1 0 -0.254332 10.104958 6.136242 46 1 0 -0.464724 6.500677 3.615409 47 1 0 -2.238561 6.494288 3.627267 48 1 0 -1.365831 7.414835 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468549 3.895186 5.601525 2.836408 0.000000 6 N 5.941255 5.196114 6.232349 3.089945 1.352118 7 N 7.653007 5.366709 5.653509 4.473264 2.188389 8 N 2.551933 5.244785 7.428729 2.780660 4.360983 9 N 9.344259 12.670427 13.201552 9.032713 10.132635 10 C 7.223360 5.871454 6.210233 4.053977 2.082861 11 C 6.630917 4.059551 5.231612 3.786485 1.345149 12 C 4.113046 3.000330 5.821064 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847410 15 C 3.701002 3.808546 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266228 17 C 1.719250 6.320126 9.538664 5.000044 5.935864 18 C 2.540900 6.332730 8.802876 4.100833 5.337436 19 C 8.190256 11.558773 12.301854 8.003241 9.138875 20 C 3.985958 7.618190 9.510002 4.777721 6.036205 21 C 4.702076 8.696948 10.858538 6.093791 7.020773 22 C 6.074454 9.922235 11.660876 6.979758 7.924411 23 C 6.760553 10.195345 11.253556 6.785583 7.969803 24 C 6.291629 9.296948 9.958355 5.633285 7.115815 25 C 4.977302 7.979778 9.015294 4.498310 6.099917 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827869 3.614576 2.348014 4.942613 5.155190 30 C 6.912369 2.344316 3.604249 4.792626 4.721437 31 C 5.598897 1.358205 4.058528 3.679693 3.692294 32 H 8.002605 6.945599 6.871619 4.782269 3.124724 33 H 6.827786 3.467171 4.998613 4.269091 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193685 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455346 7.231736 10.616987 6.063110 6.863567 37 H 4.426092 8.698986 11.377768 6.591625 7.270209 38 H 6.772661 10.780018 12.706000 7.999400 8.770056 39 H 7.115435 9.742408 9.805928 5.820208 7.442989 40 H 4.917234 7.367403 8.011173 3.651093 5.606815 41 H 6.571765 4.508057 2.586576 2.254010 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344890 2.553704 4.504946 5.759096 5.450235 44 H 4.190048 2.293867 6.125116 3.357583 2.075242 45 H 3.523590 3.817223 6.768096 2.732918 2.039728 46 H 4.200578 4.644564 5.473268 2.609306 5.166146 47 H 3.440297 4.394061 6.573441 3.932697 5.958969 48 H 4.593686 3.479807 4.883600 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405316 0.000000 9 N 9.127597 11.195650 7.630030 0.000000 10 C 1.317289 1.358439 5.702893 9.877519 0.000000 11 C 2.201565 1.317425 5.651710 11.291395 2.085883 12 C 2.434166 3.601575 3.366739 10.030083 3.471992 13 C 3.305457 4.411155 2.973656 10.014684 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928917 3.180163 10.371394 6.778243 16 C 4.701736 6.426042 1.299697 8.886656 5.971582 17 C 6.024730 8.043411 2.302629 7.750569 7.337501 18 C 5.222964 7.351337 1.381473 6.858664 6.522155 19 C 8.198807 10.327607 6.489940 1.156987 9.035032 20 C 5.596424 7.832373 2.467080 5.385032 6.807952 21 C 6.496096 8.747431 3.729608 4.825976 7.662655 22 C 7.214309 9.458681 4.874466 3.504820 8.268947 23 C 7.142317 9.340802 5.087481 2.591568 8.101140 24 C 6.330132 8.485252 4.253423 3.507516 7.291592 25 C 5.505146 7.692054 2.874887 4.829069 6.604103 26 C 4.049406 4.385667 4.434307 11.357783 4.680795 27 C 4.428626 4.484345 5.199635 11.543091 4.807038 28 C 5.516954 5.070734 6.545648 12.860899 5.664446 29 C 6.207325 5.543463 7.212754 13.939276 6.343547 30 C 5.943767 5.459937 6.686793 13.796028 6.248122 31 C 4.931893 4.901226 5.360136 12.569310 5.465817 32 H 2.097562 2.150169 6.317970 9.564699 1.080791 33 H 3.230396 2.144058 6.154369 12.243326 3.145152 34 H 3.198001 4.967333 1.952881 8.165273 4.324408 35 H 5.089132 6.144593 3.317532 10.940723 6.149936 36 H 6.896286 8.937481 3.344529 7.700272 8.193679 37 H 6.861484 9.070835 4.065391 5.629679 8.054740 38 H 8.040451 10.265501 5.831519 3.484193 9.062673 39 H 6.593027 8.630140 4.893828 3.489312 7.431883 40 H 5.103645 7.182310 2.528711 5.642978 6.180033 41 H 4.215584 4.531983 4.952703 10.747928 4.598492 42 H 7.154847 6.270295 8.285654 14.942875 7.170458 43 H 6.736187 6.136526 7.440090 14.699231 7.017249 44 H 3.260698 3.963287 4.084131 10.962287 4.120353 45 H 2.510912 4.179302 2.755023 9.206299 3.738939 46 H 5.626184 6.940565 3.005898 9.654601 6.647225 47 H 6.630826 7.919945 3.470584 10.541518 7.735751 48 H 6.094849 6.952460 4.187747 11.337950 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563563 0.000000 15 C 5.892662 3.919338 2.561358 1.535075 0.000000 16 C 5.457213 2.975926 2.527143 1.506716 2.481795 17 C 7.231259 4.806210 4.827134 3.916586 4.667181 18 C 6.671949 4.391132 4.280203 3.673765 4.351443 19 C 10.336874 8.958723 8.936013 8.923499 9.275033 20 C 7.371750 5.364801 5.292374 4.938437 5.488201 21 C 8.350973 6.398481 6.529390 6.144782 6.774790 22 C 9.221290 7.474606 7.595047 7.342057 7.890843 23 C 9.219792 7.666252 7.631690 7.541355 7.940122 24 C 8.340882 6.828312 6.606649 6.600962 6.881525 25 C 7.374056 5.634966 5.353970 5.240916 5.571480 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715944 3.580502 2.535355 3.621629 3.665332 28 C 4.381831 4.716009 3.805715 4.764998 4.657180 29 C 4.702326 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384827 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342235 2.648809 1.931196 2.502543 3.100609 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155255 5.767184 5.886481 4.952467 5.664031 37 H 8.594325 6.548005 6.815924 6.306833 7.048563 38 H 10.055346 8.333215 8.554548 8.271961 8.869206 39 H 8.587910 7.285919 6.949519 7.077623 7.224053 40 H 6.829132 5.151080 4.640605 4.617626 4.799064 41 H 3.990296 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061743 43 H 5.036892 5.061328 4.689296 5.087905 5.351952 44 H 2.734081 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177780 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028497 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933113 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306992 6.776828 27 C 4.879856 7.248543 6.572462 10.556396 7.393287 28 C 6.129544 8.535117 7.920948 11.893987 8.770883 29 C 6.575779 8.987958 8.559433 12.933101 9.559751 30 C 5.868213 8.213350 7.964285 12.739833 9.098862 31 C 4.528702 6.855403 6.612108 11.493206 7.768670 32 H 6.751823 7.928916 7.026124 8.816047 7.098789 33 H 5.744781 7.656053 7.228768 11.259707 8.076923 34 H 2.467275 4.218277 3.204009 7.109711 3.804242 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204086 6.596983 2.931635 37 H 4.821454 2.743438 2.723897 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870462 4.631785 2.673000 3.401125 40 H 3.779623 4.020349 2.684838 4.592613 2.146828 41 H 4.903423 7.154519 6.304343 9.804175 6.939060 42 H 7.639337 10.053452 9.635282 13.952129 10.629982 43 H 6.507181 8.765593 8.657463 13.625002 9.866910 44 H 3.397387 5.168264 5.019743 9.875347 6.133303 45 H 2.561055 3.946415 3.543887 8.121145 4.481841 46 H 2.769888 4.797992 4.201688 8.595280 5.103367 47 H 2.685929 4.466466 4.389509 9.436559 5.581866 48 H 3.436698 5.699851 5.407991 10.257109 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082109 9.041508 7.941063 6.731887 27 C 8.716792 9.626877 9.388698 8.175416 7.089914 28 C 10.096960 11.008862 10.748981 9.515136 8.452046 29 C 10.847968 11.858900 11.725687 10.547444 9.403847 30 C 10.320664 11.430101 11.458562 10.375075 9.144382 31 C 8.965948 10.097707 10.184755 9.151921 7.891068 32 H 7.860140 8.297172 8.025967 7.273315 6.779001 33 H 9.084998 10.039381 10.092985 9.195251 8.148730 34 H 5.125513 6.013254 5.855761 4.742143 3.559078 35 H 6.797691 8.066538 8.396158 7.543695 6.170761 36 H 2.929149 4.245964 5.260106 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281463 9.077284 8.707452 7.441513 6.456911 42 H 11.925002 12.925365 12.764087 11.565584 10.443185 43 H 11.041039 12.202615 12.315036 11.278523 10.015369 44 H 7.088312 8.241855 8.554293 7.783680 6.553528 45 H 5.413199 6.510408 6.809709 6.096519 4.911467 46 H 6.457080 7.444783 7.323670 6.168463 4.938084 47 H 6.777591 7.933573 8.086917 7.122886 5.810680 48 H 7.837590 8.941644 8.944139 7.835873 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481400 7.248877 7.254951 33 H 3.143349 3.631257 4.037485 4.053792 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308632 8.323805 9.604951 10.027240 9.208453 37 H 8.336690 9.153072 10.518483 11.155169 10.503845 38 H 10.057375 10.647612 12.031189 12.851075 12.375874 39 H 8.167568 8.218625 9.506684 10.631966 10.600594 40 H 5.917566 6.159537 7.499996 8.501766 8.334654 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903432 4.957169 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650639 4.732857 5.439512 5.223026 47 H 4.010415 4.727006 5.639299 5.963909 5.412874 48 H 2.673589 3.195733 3.931864 4.243824 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953891 4.925410 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853495 8.734466 8.586611 5.257775 5.208229 37 H 9.127871 8.318810 9.264453 5.652935 6.806475 38 H 11.028376 9.047226 10.877931 7.035135 8.933803 39 H 9.452434 7.325279 9.465525 5.024955 8.083094 40 H 7.139323 6.424739 7.563044 2.775567 5.630847 41 H 3.363095 5.297695 4.176871 3.177367 4.518861 42 H 3.383894 8.033407 4.818172 6.932242 6.048321 43 H 2.131928 8.044215 4.130808 6.555809 4.557425 44 H 2.788377 5.156169 2.700323 3.637922 2.575057 45 H 4.093895 4.587232 3.794582 2.552576 3.023260 46 H 4.244815 7.389568 6.232603 2.674067 3.059627 47 H 4.434443 8.579521 6.846442 3.908779 2.518378 48 H 3.076379 7.890698 5.746282 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317553 0.000000 38 H 4.709891 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829122 10.120252 7.382026 5.480833 42 H 11.088654 12.237551 13.922637 11.609439 9.520993 43 H 9.711314 11.140036 13.116348 11.557228 9.248364 44 H 6.064026 7.097152 9.046839 8.298493 6.114090 45 H 4.854905 5.511971 7.326729 6.668212 4.602268 46 H 5.806261 6.889200 8.469995 6.394404 4.056900 47 H 5.354064 6.961434 8.863527 7.541228 5.151385 48 H 6.693214 8.111947 9.929910 8.103411 5.716845 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491632 6.394372 6.056845 4.763875 4.403374 47 H 4.895420 6.878314 5.991852 4.922464 4.823800 48 H 3.557344 5.139903 4.555417 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939013978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000017 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3139 761. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000138 -0.000000481 -0.000000537 2 9 0.000000165 0.000000091 -0.000000021 3 9 0.000000607 0.000000837 0.000000334 4 8 0.000000096 0.000000179 0.000000108 5 7 -0.000000193 0.000000248 0.000000660 6 7 -0.000000266 -0.000000005 0.000000240 7 7 -0.000000220 0.000000497 0.000000799 8 7 -0.000000061 -0.000000229 -0.000000076 9 7 -0.000000410 -0.000000429 -0.000000072 10 6 -0.000000417 0.000000166 0.000000873 11 6 -0.000000257 -0.000000005 0.000000438 12 6 -0.000000150 0.000000065 0.000000213 13 6 0.000000115 0.000000182 -0.000000036 14 6 0.000000192 0.000000020 -0.000000231 15 6 0.000000401 0.000000095 -0.000000369 16 6 0.000000026 -0.000000185 -0.000000334 17 6 -0.000000093 -0.000000649 -0.000000503 18 6 -0.000000075 -0.000000372 -0.000000274 19 6 -0.000000257 -0.000000513 -0.000000040 20 6 -0.000000208 -0.000000415 -0.000000323 21 6 -0.000000387 -0.000000574 -0.000000457 22 6 -0.000000459 -0.000000590 -0.000000215 23 6 -0.000000334 -0.000000403 -0.000000224 24 6 -0.000000172 -0.000000214 -0.000000243 25 6 -0.000000209 -0.000000207 -0.000000132 26 6 0.000000249 0.000000289 0.000000079 27 6 0.000000321 0.000000478 0.000000220 28 6 0.000000499 0.000000631 0.000000302 29 6 0.000000515 0.000000663 0.000000193 30 6 0.000000338 0.000000475 0.000000149 31 6 0.000000204 0.000000253 0.000000167 32 1 -0.000000364 0.000000276 0.000000843 33 1 -0.000000134 0.000000297 0.000000528 34 1 0.000000073 0.000000072 0.000000001 35 1 0.000000123 -0.000000070 -0.000000281 36 1 -0.000000289 -0.000000711 -0.000000559 37 1 -0.000000462 -0.000000713 -0.000000364 38 1 -0.000000536 -0.000000742 -0.000000260 39 1 -0.000000050 -0.000000107 -0.000000049 40 1 0.000000033 -0.000000089 -0.000000131 41 1 0.000000341 0.000000513 0.000000194 42 1 0.000000580 0.000000782 0.000000274 43 1 0.000000347 0.000000441 0.000000109 44 1 -0.000000180 -0.000000058 0.000000143 45 1 -0.000000214 -0.000000123 0.000000097 46 1 0.000000415 0.000000149 -0.000000339 47 1 0.000000408 -0.000000030 -0.000000557 48 1 0.000000487 0.000000214 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 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 0.000000192 RMS 0.000000049 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 3.59D-11 DEPred=-2.86D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.14387098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 -0.00000 -0.00000 1.86848 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A77 2.12343 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 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 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.352616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973922 7.928190 6.666769 2 9 0 -2.010733 10.807707 2.820781 3 9 0 2.348992 9.406351 -0.071964 4 8 0 1.087303 8.425752 4.448285 5 7 0 1.127550 11.186747 5.096732 6 7 0 2.119181 10.907629 5.972509 7 7 0 2.735374 12.581948 4.589421 8 7 0 -0.487353 7.382555 6.488936 9 7 0 3.761494 4.252821 11.999781 10 6 0 3.055910 11.767447 5.628267 11 6 0 1.517511 12.184061 4.282656 12 6 0 -0.104793 10.428535 5.106733 13 6 0 -0.056369 9.192563 4.169297 14 6 0 -1.346844 8.332256 4.367480 15 6 0 -1.354448 7.107852 3.441610 16 6 0 -1.471182 7.876910 5.798351 17 6 0 -2.190583 7.235578 8.031500 18 6 0 -0.870990 7.018626 7.765199 19 6 0 2.981991 4.723874 11.286267 20 6 0 0.123608 6.437373 8.684349 21 6 0 -0.112495 6.380327 10.061746 22 6 0 0.818375 5.817826 10.916926 23 6 0 2.013424 5.306464 10.402811 24 6 0 2.264337 5.366751 9.029873 25 6 0 1.324693 5.928429 8.182157 26 6 0 0.058716 9.653790 2.719805 27 6 0 1.168845 9.310342 1.952767 28 6 0 1.266843 9.753459 0.645383 29 6 0 0.295518 10.538337 0.050617 30 6 0 -0.817124 10.888836 0.804711 31 6 0 -0.912045 10.444229 2.109803 32 1 0 4.002432 11.814480 6.147876 33 1 0 0.888669 12.583456 3.500080 34 1 0 0.945314 8.005917 5.317347 35 1 0 -2.208108 8.961275 4.132529 36 1 0 -2.740531 7.011457 8.932571 37 1 0 -1.024886 6.794556 10.475498 38 1 0 0.629597 5.779436 11.983389 39 1 0 3.192213 4.971534 8.633081 40 1 0 1.514450 5.970881 7.116927 41 1 0 1.950833 8.700993 2.384521 42 1 0 0.412435 10.864259 -0.975658 43 1 0 -1.611954 11.500848 0.395510 44 1 0 -0.927121 11.085597 4.823370 45 1 0 -0.254327 10.104936 6.136246 46 1 0 -0.464740 6.500676 3.615386 47 1 0 -2.238577 6.494295 3.627247 48 1 0 -1.365844 7.414848 2.394486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900100 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654329 4.233238 4.794380 0.000000 5 N 5.468573 3.895183 5.601530 2.836405 0.000000 6 N 5.941275 5.196111 6.232359 3.089943 1.352118 7 N 7.653032 5.366707 5.653513 4.473256 2.188389 8 N 2.551933 5.244780 7.428729 2.780658 4.360966 9 N 9.344259 12.670406 13.201555 9.032704 10.132575 10 C 7.223382 5.871452 6.210244 4.053973 2.082861 11 C 6.630943 4.059548 5.231609 3.786476 1.345149 12 C 4.113070 3.000326 5.821067 2.421938 1.446947 13 C 4.043281 2.871712 4.880549 1.404926 2.497713 14 C 2.845590 2.993474 5.875503 2.437281 3.847409 15 C 3.700987 3.808552 5.598550 2.951677 5.053427 16 C 1.736377 4.212673 7.168927 2.944444 4.266228 17 C 1.719250 6.320131 9.538665 5.000048 5.935875 18 C 2.540900 6.332726 8.802876 4.100833 5.337426 19 C 8.190256 11.558753 12.301857 8.003233 9.138819 20 C 3.985957 7.618180 9.510004 4.777719 6.036179 21 C 4.702075 8.696930 10.858536 6.093785 7.020737 22 C 6.074453 9.922214 11.660875 6.979750 7.924365 23 C 6.760553 10.195328 11.253559 6.785576 7.969754 24 C 6.291628 9.296938 9.958362 5.633280 7.115774 25 C 4.977302 7.979773 9.015300 4.498308 6.099887 26 C 5.268122 2.371569 3.619470 2.356631 3.023598 27 C 6.426093 3.620120 2.345527 2.648917 3.661573 28 C 7.587673 4.072628 1.343918 4.032010 4.678486 29 C 7.827872 3.614576 2.348014 4.942613 5.155191 30 C 6.912375 2.344316 3.604249 4.792626 4.721436 31 C 5.598905 1.358205 4.058528 3.679693 3.692293 32 H 8.002626 6.945596 6.871634 4.782266 3.124724 33 H 6.827813 3.467169 4.998603 4.269081 2.134750 34 H 4.145768 4.777142 5.742490 0.975546 3.193675 35 H 2.841850 2.273533 6.216350 3.353538 4.124201 36 H 2.455347 7.231743 10.616987 6.063115 6.863582 37 H 4.426091 8.698964 11.377762 6.591618 7.270174 38 H 6.772661 10.779993 12.705997 7.999392 8.770006 39 H 7.115435 9.742402 9.805938 5.820205 7.442947 40 H 4.917234 7.367407 8.011184 3.651095 5.606794 41 H 6.571765 4.508056 2.586576 2.254011 3.769994 42 H 8.859719 4.504208 2.586970 5.985059 6.122852 43 H 7.344898 2.553704 4.504946 5.759096 5.450233 44 H 4.190075 2.293862 6.125118 3.357583 2.075243 45 H 3.523617 3.817219 6.768098 2.732918 2.039727 46 H 4.200563 4.644568 5.473261 2.609305 5.166143 47 H 3.440274 4.394067 6.573432 3.932697 5.958968 48 H 4.593673 3.479813 4.883592 3.355286 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414393 6.405296 0.000000 9 N 9.127523 11.195567 7.630030 0.000000 10 C 1.317288 1.358439 5.702871 9.877431 0.000000 11 C 2.201565 1.317425 5.651691 11.291327 2.085883 12 C 2.434165 3.601575 3.366725 10.030042 3.471991 13 C 3.305457 4.411152 2.973651 10.014670 4.294753 14 C 4.606734 5.896918 2.478151 10.049325 5.724890 15 C 5.736711 6.928913 3.180175 10.371421 6.778240 16 C 4.701734 6.426041 1.299697 8.886656 5.971580 17 C 6.024738 8.043421 2.302628 7.750569 7.337510 18 C 5.222950 7.351325 1.381473 6.858664 6.522141 19 C 8.198737 10.327531 6.489940 1.156987 9.034951 20 C 5.596390 7.832341 2.467080 5.385032 6.807916 21 C 6.496053 8.747388 3.729605 4.825977 7.662609 22 C 7.214254 9.458623 4.874464 3.504820 8.268885 23 C 7.142256 9.340738 5.087481 2.591568 8.101071 24 C 6.330077 8.485196 4.253425 3.507517 7.291530 25 C 5.505105 7.692014 2.874890 4.829070 6.604058 26 C 4.049409 4.385666 4.434303 11.357772 4.680797 27 C 4.428633 4.484347 5.199633 11.543086 4.807045 28 C 5.516961 5.070737 6.545648 12.860897 5.664454 29 C 6.207329 5.543463 7.212753 13.939270 6.343552 30 C 5.943768 5.459936 6.686791 13.796016 6.248123 31 C 4.931893 4.901225 5.360133 12.569295 5.465817 32 H 2.097562 2.150169 6.317947 9.564598 1.080792 33 H 3.230396 2.144058 6.154354 12.243264 3.145152 34 H 3.197989 4.967318 1.952879 8.165264 4.324395 35 H 5.089131 6.144594 3.317530 10.940720 6.149936 36 H 6.896298 8.937497 3.344529 7.700271 8.193692 37 H 6.861445 9.070796 4.065385 5.629679 8.054699 38 H 8.040392 10.265438 5.831516 3.484193 9.062606 39 H 6.592971 8.630080 4.893832 3.489313 7.431817 40 H 5.103614 7.182280 2.528718 5.642978 6.179998 41 H 4.215595 4.531986 4.952702 10.747928 4.598502 42 H 7.154851 6.270296 8.285654 14.942869 7.170463 43 H 6.736186 6.136524 7.440088 14.699216 7.017248 44 H 3.260698 3.963290 4.084118 10.962245 4.120353 45 H 2.510909 4.179302 2.755005 9.206254 3.738937 46 H 5.626181 6.940557 3.005913 9.654636 6.647220 47 H 6.630824 7.919942 3.470598 10.541555 7.735748 48 H 6.094848 6.952456 4.187757 11.337976 6.996739 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800846 2.546286 1.563563 0.000000 15 C 5.892656 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975928 2.527144 1.506716 2.481795 17 C 7.231271 4.806221 4.827139 3.916586 4.667176 18 C 6.671939 4.391125 4.280201 3.673766 4.351450 19 C 10.336811 8.958685 8.935999 8.923500 9.275058 20 C 7.371723 5.364782 5.292368 4.938438 5.488216 21 C 8.350936 6.398453 6.529378 6.144780 6.774802 22 C 9.221241 7.474572 7.595033 7.342055 7.890861 23 C 9.219739 7.666219 7.631678 7.541356 7.940144 24 C 8.340836 6.828284 6.606641 6.600967 6.881550 25 C 7.374023 5.634946 5.353965 5.240921 5.571501 26 C 3.312530 2.514834 1.525451 2.537101 2.999972 27 C 3.715940 3.580504 2.535355 3.621627 3.665326 28 C 4.381828 4.716011 3.805715 4.764995 4.657175 29 C 4.702321 5.073127 4.347236 5.118540 5.097985 30 C 4.384544 4.384825 3.844026 4.417016 4.640883 31 C 3.694732 3.103787 2.557414 3.121952 3.619508 32 H 3.128973 4.458040 5.221407 6.626496 7.627082 33 H 1.080455 2.865656 3.583170 4.880840 5.917536 34 H 4.342221 2.648804 1.931195 2.502545 3.100615 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155272 5.767198 5.886487 4.952467 5.664025 37 H 8.594291 6.547977 6.815910 6.306827 7.048570 38 H 10.055292 8.333177 8.554532 8.271957 8.869223 39 H 8.587862 7.285893 6.949513 7.077630 7.224081 40 H 6.829108 5.151069 4.640607 4.617635 4.799087 41 H 3.990294 3.823668 2.730554 3.865588 3.818431 42 H 5.532896 6.119875 5.430001 6.168892 6.061743 43 H 5.036887 5.061325 4.689296 5.087907 5.351957 44 H 2.734085 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177269 2.732128 4.177779 46 H 6.056024 4.216842 2.778459 2.167588 1.091073 47 H 6.849174 4.713826 3.512335 2.172839 1.092061 48 H 5.884242 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540554 4.933110 3.762761 2.453494 2.418334 25 C 4.158849 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254694 5.767533 10.306982 6.776823 27 C 4.879855 7.248544 6.572462 10.556392 7.393286 28 C 6.129543 8.535118 7.920948 11.893985 8.770883 29 C 6.575780 8.987960 8.559433 12.933095 9.559749 30 C 5.868214 8.213353 7.964284 12.739822 9.098857 31 C 4.528703 6.855407 6.612106 11.493193 7.768664 32 H 6.751821 7.928923 7.026108 8.815955 7.098750 33 H 5.744783 7.656067 7.228760 11.259651 8.076899 34 H 2.467278 4.218282 3.204011 7.109702 3.804239 35 H 2.119875 4.263838 4.331058 9.801462 5.703161 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821449 2.743442 2.723896 4.582590 2.157506 38 H 6.860566 5.068648 4.645479 2.670945 3.401848 39 H 6.182569 5.870459 4.631784 2.673000 3.401125 40 H 3.779628 4.020346 2.684838 4.592614 2.146828 41 H 4.903421 7.154519 6.304343 9.804175 6.939061 42 H 7.639337 10.053454 9.635282 13.952124 10.629981 43 H 6.507183 8.765596 8.657462 13.624988 9.866905 44 H 3.397391 5.168276 5.019737 9.875308 6.133284 45 H 2.561057 3.946428 3.543878 8.121102 4.481817 46 H 2.769888 4.797987 4.201697 8.595313 5.103386 47 H 2.685928 4.466458 4.389517 9.436594 5.581885 48 H 3.436698 5.699847 5.407996 10.257133 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040458 9.082097 9.041499 7.941059 6.731887 27 C 8.716786 9.626871 9.388695 8.175417 7.089917 28 C 10.096954 11.008857 10.748979 9.515139 8.452051 29 C 10.847960 11.858891 11.725683 10.547445 9.403850 30 C 10.320652 11.430088 11.458552 10.375072 9.144383 31 C 8.965935 10.097692 10.184743 9.151916 7.891067 32 H 7.860090 8.297103 8.025889 7.273245 6.778951 33 H 9.084965 10.039338 10.092938 9.195211 8.148702 34 H 5.125507 6.013247 5.855754 4.742138 3.559076 35 H 6.797684 8.066530 8.396155 7.543696 6.170764 36 H 2.929153 4.245966 5.260104 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281461 9.077282 8.707452 7.441516 6.456915 42 H 11.924995 12.925357 12.764083 11.565587 10.443190 43 H 11.041025 12.202599 12.315025 11.278520 10.015369 44 H 7.088283 8.241819 8.554259 7.783654 6.553510 45 H 5.413167 6.510369 6.809670 6.096486 4.911442 46 H 6.457098 7.444807 7.323700 6.168494 4.938111 47 H 6.777610 7.933599 8.086948 7.122918 5.810706 48 H 7.837601 8.941659 8.944161 7.835897 6.553287 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647908 6.481411 7.248884 7.254954 33 H 3.143341 3.631247 4.037474 4.053781 3.611991 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759322 4.034479 4.986284 5.041555 4.089585 36 H 7.308636 8.323807 9.604952 10.027243 9.208457 37 H 8.336676 9.153063 10.518473 11.155156 10.503828 38 H 10.057360 10.647603 12.031181 12.851062 12.375856 39 H 8.167567 8.218629 9.506690 10.631972 10.600595 40 H 5.917572 6.159545 7.500006 8.501776 8.334662 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973030 4.903432 4.957168 4.024977 45 H 3.460288 4.489799 5.708509 6.125769 5.418165 46 H 3.319367 3.650633 4.732852 5.439511 5.223028 47 H 4.010413 4.726999 5.639293 5.963908 5.412876 48 H 2.673587 3.195725 3.931858 4.243823 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122776 4.159046 0.000000 34 H 4.436608 4.953878 4.925397 0.000000 35 H 2.823182 7.125532 4.807309 3.501510 0.000000 36 H 7.853500 8.734478 8.586631 5.257780 5.208231 37 H 9.127853 8.318766 9.264421 5.652928 6.806463 38 H 11.028357 9.047153 10.877883 7.035127 8.933794 39 H 9.452432 7.325203 9.465483 5.024950 8.083098 40 H 7.139329 6.424700 7.563024 2.775568 5.630855 41 H 3.363095 5.297707 4.176863 3.177368 4.518857 42 H 3.383894 8.033414 4.818161 6.932243 6.048320 43 H 2.131928 8.044216 4.130801 6.555810 4.557427 44 H 2.788374 5.156169 2.700328 3.637919 2.575060 45 H 4.093893 4.587229 3.794585 2.552570 3.023261 46 H 4.244817 7.389563 6.232593 2.674074 3.059627 47 H 4.434445 8.579518 6.846438 3.908785 2.518378 48 H 3.076382 7.890696 5.746275 3.772788 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317565 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472307 0.000000 41 H 8.230455 8.829117 10.120248 7.382031 5.480840 42 H 11.088656 12.237538 13.922625 11.609446 9.521004 43 H 9.711319 11.140017 13.116327 11.557228 9.248372 44 H 6.064042 7.097121 9.046799 8.298468 6.114081 45 H 4.854921 5.511940 7.326687 6.668181 4.602252 46 H 5.806253 6.889213 8.470019 6.394438 4.056928 47 H 5.354053 6.961447 8.863552 7.541263 5.151412 48 H 6.693208 8.111952 9.929925 8.103439 5.716868 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462840 5.955849 4.499708 0.000000 45 H 4.572661 7.183337 6.061994 1.771437 0.000000 46 H 3.491621 6.394371 6.056849 4.763876 4.403373 47 H 4.895410 6.878313 5.991857 4.922467 4.823801 48 H 3.557333 5.139902 4.555422 4.423387 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724202 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4947836807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000041 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000000376 -0.000000425 2 9 0.000000023 0.000000074 -0.000000033 3 9 0.000000569 0.000000895 0.000000416 4 8 0.000000122 0.000000207 0.000000022 5 7 -0.000000156 -0.000000272 0.000000024 6 7 -0.000000336 0.000000324 0.000000913 7 7 -0.000000429 0.000000074 0.000000745 8 7 0.000000069 -0.000000297 -0.000000410 9 7 -0.000000379 -0.000000572 -0.000000086 10 6 -0.000000194 0.000000312 0.000000503 11 6 -0.000000079 0.000000812 0.000000801 12 6 -0.000000137 -0.000000086 0.000000144 13 6 0.000000167 0.000000026 0.000000138 14 6 0.000000082 -0.000000172 -0.000000235 15 6 0.000000379 0.000000056 -0.000000411 16 6 -0.000000149 -0.000000139 -0.000000352 17 6 -0.000000271 -0.000000307 -0.000000378 18 6 -0.000000248 -0.000000462 -0.000000343 19 6 -0.000000636 -0.000000252 -0.000000309 20 6 -0.000000170 -0.000000364 -0.000000299 21 6 -0.000000326 -0.000000606 -0.000000122 22 6 -0.000000292 -0.000000696 -0.000000327 23 6 -0.000000258 -0.000000491 -0.000000133 24 6 -0.000000141 -0.000000272 0.000000078 25 6 0.000000072 -0.000000253 -0.000000187 26 6 0.000000226 0.000000328 0.000000117 27 6 0.000000404 0.000000567 0.000000186 28 6 0.000000540 0.000000673 0.000000176 29 6 0.000000406 0.000000605 0.000000291 30 6 0.000000353 0.000000386 0.000000099 31 6 0.000000288 0.000000309 -0.000000007 32 1 -0.000000448 0.000000252 0.000000856 33 1 -0.000000145 0.000000232 0.000000582 34 1 0.000000064 0.000000100 0.000000042 35 1 0.000000132 -0.000000094 -0.000000239 36 1 -0.000000290 -0.000000680 -0.000000549 37 1 -0.000000484 -0.000000727 -0.000000381 38 1 -0.000000581 -0.000000776 -0.000000352 39 1 -0.000000102 -0.000000109 -0.000000084 40 1 0.000000038 -0.000000066 -0.000000199 41 1 0.000000413 0.000000555 0.000000272 42 1 0.000000578 0.000000752 0.000000298 43 1 0.000000336 0.000000369 0.000000105 44 1 -0.000000115 -0.000000026 0.000000129 45 1 -0.000000278 -0.000000129 0.000000163 46 1 0.000000421 0.000000140 -0.000000343 47 1 0.000000431 -0.000000014 -0.000000562 48 1 0.000000483 0.000000190 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 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 0.000000543 RMS 0.000000119 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= -9.55D-12 DEPred=-1.35D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.75847452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.25336 0.74664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.817082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973911 7.928224 6.666785 2 9 0 -2.010737 10.807694 2.820768 3 9 0 2.349004 9.406349 -0.071956 4 8 0 1.087307 8.425763 4.448293 5 7 0 1.127543 11.186764 5.096723 6 7 0 2.119176 10.907656 5.972500 7 7 0 2.735356 12.581975 4.589407 8 7 0 -0.487350 7.382558 6.488941 9 7 0 3.761479 4.252765 11.999767 10 6 0 3.055899 11.767478 5.628254 11 6 0 1.517495 12.184080 4.282645 12 6 0 -0.104796 10.428546 5.106728 13 6 0 -0.056366 9.192568 4.169299 14 6 0 -1.346839 8.332258 4.367485 15 6 0 -1.354438 7.107849 3.441623 16 6 0 -1.471177 7.876921 5.798359 17 6 0 -2.190574 7.235610 8.031515 18 6 0 -0.870985 7.018638 7.765208 19 6 0 2.981980 4.723831 11.286257 20 6 0 0.123610 6.437373 8.684354 21 6 0 -0.112495 6.380315 10.061750 22 6 0 0.818371 5.817799 10.916925 23 6 0 2.013418 5.306436 10.402806 24 6 0 2.264333 5.366736 9.029869 25 6 0 1.324693 5.928428 8.182158 26 6 0 0.058719 9.653788 2.719805 27 6 0 1.168853 9.310343 1.952772 28 6 0 1.266851 9.753453 0.645385 29 6 0 0.295522 10.538320 0.050611 30 6 0 -0.817125 10.888817 0.804701 31 6 0 -0.912045 10.444218 2.109795 32 1 0 4.002422 11.814518 6.147861 33 1 0 0.888649 12.583470 3.500070 34 1 0 0.945317 8.005927 5.317354 35 1 0 -2.208105 8.961273 4.132530 36 1 0 -2.740520 7.011499 8.932590 37 1 0 -1.024884 6.794543 10.475505 38 1 0 0.629591 5.779399 11.983387 39 1 0 3.192207 4.971518 8.633074 40 1 0 1.514451 5.970889 7.116928 41 1 0 1.950844 8.701003 2.384532 42 1 0 0.412439 10.864236 -0.975665 43 1 0 -1.611958 11.500820 0.395494 44 1 0 -0.927127 11.085602 4.823361 45 1 0 -0.254330 10.104952 6.136243 46 1 0 -0.464728 6.500677 3.615403 47 1 0 -2.238565 6.494290 3.627262 48 1 0 -1.365834 7.414839 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900091 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233239 4.794380 0.000000 5 N 5.468555 3.895185 5.601526 2.836407 0.000000 6 N 5.941261 5.196113 6.232351 3.089944 1.352118 7 N 7.653014 5.366708 5.653510 4.473262 2.188389 8 N 2.551933 5.244784 7.428729 2.780660 4.360979 9 N 9.344259 12.670422 13.201553 9.032711 10.132619 10 C 7.223366 5.871453 6.210236 4.053976 2.082861 11 C 6.630924 4.059550 5.231611 3.786482 1.345149 12 C 4.113053 3.000329 5.821065 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437281 3.847409 15 C 3.700997 3.808548 5.598555 2.951678 5.053428 16 C 1.736377 4.212671 7.168928 2.944443 4.266228 17 C 1.719250 6.320127 9.538664 5.000045 5.935867 18 C 2.540900 6.332729 8.802876 4.100833 5.337433 19 C 8.190256 11.558768 12.301855 8.003239 9.138861 20 C 3.985957 7.618187 9.510003 4.777721 6.036198 21 C 4.702076 8.696943 10.858538 6.093790 7.020765 22 C 6.074453 9.922230 11.660876 6.979756 7.924400 23 C 6.760553 10.195340 11.253557 6.785581 7.969790 24 C 6.291628 9.296945 9.958357 5.633283 7.115803 25 C 4.977302 7.979776 9.015295 4.498309 6.099907 26 C 5.268118 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661570 28 C 7.587673 4.072628 1.343918 4.032010 4.678483 29 C 7.827870 3.614576 2.348014 4.942613 5.155190 30 C 6.912371 2.344316 3.604249 4.792626 4.721436 31 C 5.598899 1.358205 4.058528 3.679693 3.692294 32 H 8.002611 6.945598 6.871623 4.782268 3.124724 33 H 6.827793 3.467170 4.998610 4.269088 2.134750 34 H 4.145763 4.777143 5.742489 0.975546 3.193682 35 H 2.841848 2.273530 6.216352 3.353538 4.124200 36 H 2.455347 7.231738 10.616987 6.063111 6.863572 37 H 4.426091 8.698981 11.377767 6.591624 7.270202 38 H 6.772661 10.780012 12.706000 7.999399 8.770045 39 H 7.115435 9.742406 9.805930 5.820206 7.442976 40 H 4.917234 7.367403 8.011175 3.651092 5.606807 41 H 6.571765 4.508056 2.586576 2.254011 3.769989 42 H 8.859717 4.504208 2.586969 5.985058 6.122851 43 H 7.344892 2.553704 4.504946 5.759096 5.450234 44 H 4.190056 2.293866 6.125117 3.357583 2.075242 45 H 3.523598 3.817222 6.768097 2.732918 2.039728 46 H 4.200574 4.644565 5.473266 2.609306 5.166144 47 H 3.440290 4.394063 6.573438 3.932697 5.958969 48 H 4.593682 3.479809 4.883598 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414409 6.405311 0.000000 9 N 9.127578 11.195629 7.630030 0.000000 10 C 1.317288 1.358439 5.702887 9.877496 0.000000 11 C 2.201565 1.317425 5.651705 11.291377 2.085883 12 C 2.434166 3.601575 3.366735 10.030072 3.471991 13 C 3.305457 4.411154 2.973655 10.014681 4.294753 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736712 6.928916 3.180166 10.371401 6.778242 16 C 4.701735 6.426042 1.299697 8.886656 5.971582 17 C 6.024733 8.043414 2.302628 7.750569 7.337504 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198789 10.327587 6.489940 1.156987 9.035011 20 C 5.596415 7.832365 2.467080 5.385032 6.807943 21 C 6.496086 8.747421 3.729607 4.825977 7.662645 22 C 7.214296 9.458667 4.874466 3.504820 8.268933 23 C 7.142301 9.340785 5.087481 2.591568 8.101122 24 C 6.330116 8.485237 4.253424 3.507516 7.291574 25 C 5.505134 7.692042 2.874887 4.829069 6.604090 26 C 4.049406 4.385666 4.434306 11.357780 4.680795 27 C 4.428627 4.484345 5.199634 11.543090 4.807039 28 C 5.516955 5.070735 6.545648 12.860899 5.664448 29 C 6.207325 5.543463 7.212754 13.939275 6.343548 30 C 5.943767 5.459936 6.686793 13.796025 6.248122 31 C 4.931893 4.901226 5.360135 12.569306 5.465816 32 H 2.097562 2.150169 6.317964 9.564673 1.080791 33 H 3.230396 2.144058 6.154365 12.243310 3.145152 34 H 3.197997 4.967329 1.952881 8.165270 4.324405 35 H 5.089131 6.144593 3.317531 10.940722 6.149936 36 H 6.896290 8.937486 3.344529 7.700272 8.193683 37 H 6.861477 9.070828 4.065390 5.629679 8.054732 38 H 8.040438 10.265487 5.831519 3.484193 9.062658 39 H 6.593010 8.630122 4.893829 3.489312 7.431863 40 H 5.103634 7.182300 2.528713 5.642978 6.180021 41 H 4.215586 4.531984 4.952703 10.747929 4.598494 42 H 7.154847 6.270295 8.285654 14.942874 7.170459 43 H 6.736186 6.136525 7.440089 14.699227 7.017248 44 H 3.260698 3.963288 4.084127 10.962276 4.120353 45 H 2.510912 4.179302 2.755018 9.206287 3.738938 46 H 5.626182 6.940562 3.005902 9.654610 6.647223 47 H 6.630825 7.919944 3.470588 10.541527 7.735750 48 H 6.094848 6.952459 4.187750 11.337957 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975927 2.527143 1.506716 2.481795 17 C 7.231263 4.806213 4.827136 3.916586 4.667179 18 C 6.671946 4.391130 4.280202 3.673765 4.351445 19 C 10.336857 8.958713 8.936009 8.923499 9.275040 20 C 7.371743 5.364796 5.292373 4.938438 5.488205 21 C 8.350965 6.398474 6.529387 6.144782 6.774793 22 C 9.221278 7.474598 7.595043 7.342057 7.890847 23 C 9.219778 7.666243 7.631687 7.541355 7.940127 24 C 8.340869 6.828304 6.606647 6.600963 6.881532 25 C 7.374046 5.634960 5.353968 5.240917 5.571486 26 C 3.312533 2.514833 1.525451 2.537102 2.999973 27 C 3.715942 3.580503 2.535355 3.621629 3.665331 28 C 4.381830 4.716010 3.805715 4.764997 4.657179 29 C 4.702324 5.073127 4.347236 5.118540 5.097985 30 C 4.384547 4.384826 3.844026 4.417015 4.640881 31 C 3.694734 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221407 6.626498 7.627084 33 H 1.080455 2.865655 3.583174 4.880841 5.917539 34 H 4.342231 2.648808 1.931196 2.502543 3.100611 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155260 5.767188 5.886483 4.952467 5.664029 37 H 8.594319 6.548000 6.815921 6.306832 7.048565 38 H 10.055334 8.333206 8.554544 8.271960 8.869210 39 H 8.587895 7.285911 6.949516 7.077624 7.224061 40 H 6.829123 5.151075 4.640604 4.617628 4.799070 41 H 3.990295 3.823665 2.730554 3.865590 3.818438 42 H 5.532899 6.119875 5.430001 6.168892 6.061743 43 H 5.036890 5.061327 4.689296 5.087906 5.351954 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177780 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767534 10.306990 6.776827 27 C 4.879856 7.248543 6.572462 10.556395 7.393286 28 C 6.129544 8.535118 7.920948 11.893987 8.770884 29 C 6.575779 8.987958 8.559433 12.933100 9.559750 30 C 5.868213 8.213351 7.964285 12.739830 9.098861 31 C 4.528702 6.855404 6.612108 11.493203 7.768668 32 H 6.751823 7.928919 7.026121 8.816023 7.098780 33 H 5.744781 7.656057 7.228766 11.259692 8.076917 34 H 2.467276 4.218278 3.204010 7.109709 3.804241 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821453 2.743439 2.723897 4.582590 2.157506 38 H 6.860568 5.068646 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631784 2.673000 3.401125 40 H 3.779624 4.020348 2.684838 4.592613 2.146828 41 H 4.903423 7.154519 6.304343 9.804176 6.939061 42 H 7.639337 10.053452 9.635282 13.952128 10.629982 43 H 6.507182 8.765594 8.657463 13.624998 9.866909 44 H 3.397388 5.168267 5.019741 9.875337 6.133298 45 H 2.561056 3.946419 3.543885 8.121134 4.481835 46 H 2.769888 4.797990 4.201691 8.595288 5.103372 47 H 2.685929 4.466464 4.389511 9.436568 5.581871 48 H 3.436698 5.699850 5.407992 10.257115 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040466 9.082106 9.041506 7.941062 6.731887 27 C 8.716791 9.626876 9.388698 8.175416 7.089915 28 C 10.096959 11.008861 10.748981 9.515137 8.452047 29 C 10.847967 11.858898 11.725686 10.547444 9.403847 30 C 10.320661 11.430098 11.458559 10.375074 9.144382 31 C 8.965945 10.097704 10.184752 9.151919 7.891067 32 H 7.860129 8.297156 8.025947 7.273295 6.778986 33 H 9.084991 10.039371 10.092972 9.195240 8.148721 34 H 5.125512 6.013253 5.855759 4.742141 3.559077 35 H 6.797689 8.066536 8.396157 7.543695 6.170762 36 H 2.929149 4.245964 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281464 9.077284 8.707453 7.441513 6.456912 42 H 11.925001 12.925363 12.764086 11.565584 10.443186 43 H 11.041036 12.202612 12.315033 11.278522 10.015369 44 H 7.088305 8.241846 8.554284 7.783672 6.553522 45 H 5.413192 6.510398 6.809699 6.096509 4.911459 46 H 6.457084 7.444789 7.323678 6.168471 4.938091 47 H 6.777595 7.933579 8.086925 7.122895 5.810687 48 H 7.837593 8.941648 8.944145 7.835879 6.553272 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647901 6.481403 7.248879 7.254951 33 H 3.143347 3.631254 4.037482 4.053789 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308633 8.323805 9.604951 10.027241 9.208454 37 H 8.336687 9.153071 10.518481 11.155166 10.503842 38 H 10.057372 10.647610 12.031188 12.851072 12.375870 39 H 8.167567 8.218625 9.506685 10.631967 10.600594 40 H 5.917567 6.159538 7.499998 8.501768 8.334655 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973029 4.903432 4.957169 4.024979 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650637 4.732856 5.439511 5.223026 47 H 4.010414 4.727004 5.639297 5.963909 5.412874 48 H 2.673588 3.195731 3.931862 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953887 4.925406 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853496 8.734470 8.586617 5.257776 5.208230 37 H 9.127867 8.318801 9.264446 5.652934 6.806472 38 H 11.028372 9.047210 10.877920 7.035133 8.933801 39 H 9.452433 7.325256 9.465512 5.024953 8.083094 40 H 7.139323 6.424725 7.563036 2.775565 5.630849 41 H 3.363095 5.297697 4.176869 3.177367 4.518860 42 H 3.383894 8.033408 4.818169 6.932242 6.048320 43 H 2.131928 8.044215 4.130806 6.555809 4.557425 44 H 2.788376 5.156169 2.700324 3.637921 2.575058 45 H 4.093894 4.587231 3.794583 2.552574 3.023261 46 H 4.244816 7.389566 6.232600 2.674069 3.059627 47 H 4.434443 8.579520 6.846441 3.908780 2.518378 48 H 3.076380 7.890697 5.746280 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317556 0.000000 38 H 4.709892 2.457950 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741759 4.290300 4.949956 2.472307 0.000000 41 H 8.230455 8.829122 10.120252 7.382027 5.480834 42 H 11.088654 12.237549 13.922635 11.609440 9.520995 43 H 9.711316 11.140032 13.116343 11.557227 9.248365 44 H 6.064030 7.097145 9.046830 8.298485 6.114086 45 H 4.854909 5.511964 7.326719 6.668202 4.602262 46 H 5.806258 6.889203 8.470001 6.394413 4.056908 47 H 5.354060 6.961437 8.863532 7.541238 5.151393 48 H 6.693213 8.111948 9.929914 8.103419 5.716852 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491629 6.394371 6.056846 4.763876 4.403374 47 H 4.895417 6.878313 5.991853 4.922465 4.823800 48 H 3.557341 5.139902 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941551643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000031 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1136. 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 3.44D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3274 1747. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000102 -0.000000461 -0.000000483 2 9 0.000000129 0.000000086 -0.000000023 3 9 0.000000598 0.000000852 0.000000359 4 8 0.000000116 0.000000197 0.000000080 5 7 -0.000000131 0.000000013 0.000000477 6 7 -0.000000385 0.000000182 0.000000421 7 7 -0.000000189 0.000000362 0.000000793 8 7 -0.000000004 -0.000000188 -0.000000188 9 7 -0.000000384 -0.000000463 -0.000000058 10 6 -0.000000330 0.000000198 0.000000735 11 6 -0.000000265 0.000000241 0.000000620 12 6 -0.000000086 0.000000039 0.000000190 13 6 0.000000107 0.000000113 0.000000010 14 6 0.000000146 -0.000000041 -0.000000246 15 6 0.000000398 0.000000080 -0.000000381 16 6 0.000000030 -0.000000221 -0.000000291 17 6 -0.000000190 -0.000000560 -0.000000446 18 6 -0.000000137 -0.000000376 -0.000000395 19 6 -0.000000435 -0.000000412 -0.000000184 20 6 -0.000000212 -0.000000406 -0.000000260 21 6 -0.000000360 -0.000000575 -0.000000330 22 6 -0.000000379 -0.000000614 -0.000000264 23 6 -0.000000295 -0.000000436 -0.000000168 24 6 -0.000000145 -0.000000257 -0.000000101 25 6 -0.000000114 -0.000000242 -0.000000172 26 6 0.000000237 0.000000303 0.000000084 27 6 0.000000346 0.000000506 0.000000197 28 6 0.000000500 0.000000644 0.000000266 29 6 0.000000477 0.000000644 0.000000240 30 6 0.000000352 0.000000446 0.000000139 31 6 0.000000218 0.000000277 0.000000100 32 1 -0.000000397 0.000000269 0.000000840 33 1 -0.000000155 0.000000296 0.000000524 34 1 0.000000059 0.000000070 0.000000028 35 1 0.000000125 -0.000000080 -0.000000269 36 1 -0.000000293 -0.000000705 -0.000000560 37 1 -0.000000457 -0.000000715 -0.000000378 38 1 -0.000000546 -0.000000738 -0.000000298 39 1 -0.000000077 -0.000000111 -0.000000064 40 1 0.000000026 -0.000000093 -0.000000161 41 1 0.000000364 0.000000516 0.000000215 42 1 0.000000581 0.000000776 0.000000281 43 1 0.000000353 0.000000422 0.000000110 44 1 -0.000000170 -0.000000038 0.000000138 45 1 -0.000000237 -0.000000135 0.000000110 46 1 0.000000414 0.000000145 -0.000000340 47 1 0.000000414 -0.000000023 -0.000000559 48 1 0.000000484 0.000000212 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000019 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= 8.19D-12 DEPred=-4.82D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.61262585D-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= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 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0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 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0.01218 D29 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 D30 0.90252 0.00000 0.00000 -0.00000 -0.00000 0.90251 D31 3.02019 -0.00000 0.00000 -0.00000 -0.00000 3.02019 D32 -1.14489 -0.00000 0.00000 -0.00000 -0.00000 -1.14489 D33 3.03231 0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13320 -0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 0.00000 0.00000 -0.00000 -0.00000 0.98491 D36 -1.16024 0.00000 0.00000 -0.00000 -0.00000 -1.16024 D37 0.95743 -0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 -0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 -0.00000 -0.00000 -1.04444 D40 1.08536 0.00000 0.00000 0.00000 0.00000 1.08536 D41 -3.13282 -0.00000 0.00000 0.00000 0.00000 -3.13282 D42 3.12509 -0.00000 0.00000 0.00000 0.00000 3.12509 D43 -1.02829 0.00000 0.00000 0.00000 0.00000 -1.02829 D44 1.03672 -0.00000 0.00000 0.00000 0.00000 1.03672 D45 1.01570 0.00000 0.00000 0.00000 0.00000 1.01570 D46 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D47 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0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.668560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973910 7.928215 6.666779 2 9 0 -2.010740 10.807690 2.820770 3 9 0 2.349006 9.406362 -0.071956 4 8 0 1.087309 8.425764 4.448292 5 7 0 1.127538 11.186762 5.096729 6 7 0 2.119166 10.907656 5.972512 7 7 0 2.735351 12.581977 4.589423 8 7 0 -0.487348 7.382553 6.488937 9 7 0 3.761478 4.252771 11.999770 10 6 0 3.055889 11.767480 5.628271 11 6 0 1.517492 12.184081 4.282654 12 6 0 -0.104801 10.428543 5.106728 13 6 0 -0.056366 9.192567 4.169297 14 6 0 -1.346837 8.332252 4.367480 15 6 0 -1.354430 7.107845 3.441616 16 6 0 -1.471175 7.876914 5.798354 17 6 0 -2.190572 7.235603 8.031510 18 6 0 -0.870983 7.018635 7.765203 19 6 0 2.981979 4.723835 11.286259 20 6 0 0.123612 6.437372 8.684351 21 6 0 -0.112475 6.380357 10.061752 22 6 0 0.818390 5.817842 10.916929 23 6 0 2.013418 5.306438 10.402806 24 6 0 2.264315 5.366695 9.029864 25 6 0 1.324676 5.928387 8.182151 26 6 0 0.058719 9.653790 2.719804 27 6 0 1.168854 9.310349 1.952771 28 6 0 1.266852 9.753462 0.645385 29 6 0 0.295521 10.538328 0.050613 30 6 0 -0.817127 10.888821 0.804703 31 6 0 -0.912046 10.444218 2.109796 32 1 0 4.002409 11.814522 6.147884 33 1 0 0.888650 12.583469 3.500075 34 1 0 0.945319 8.005927 5.317352 35 1 0 -2.208104 8.961265 4.132524 36 1 0 -2.740518 7.011489 8.932585 37 1 0 -1.024849 6.794619 10.475507 38 1 0 0.629626 5.779476 11.983394 39 1 0 3.192175 4.971445 8.633066 40 1 0 1.514420 5.970815 7.116917 41 1 0 1.950846 8.701009 2.384529 42 1 0 0.412438 10.864248 -0.975663 43 1 0 -1.611961 11.500823 0.395497 44 1 0 -0.927131 11.085598 4.823360 45 1 0 -0.254336 10.104947 6.136242 46 1 0 -0.464721 6.500673 3.615399 47 1 0 -2.238557 6.494285 3.627251 48 1 0 -1.365823 7.414837 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654324 4.233238 4.794382 0.000000 5 N 5.468552 3.895186 5.601528 2.836406 0.000000 6 N 5.941254 5.196113 6.232359 3.089945 1.352118 7 N 7.653010 5.366713 5.653516 4.473261 2.188389 8 N 2.551933 5.244782 7.428730 2.780659 4.360976 9 N 9.344257 12.670419 13.201559 9.032712 10.132614 10 C 7.223360 5.871456 6.210246 4.053976 2.082861 11 C 6.630923 4.059554 5.231612 3.786481 1.345149 12 C 4.113050 3.000327 5.821065 2.421939 1.446947 13 C 4.043273 2.871711 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875505 2.437281 3.847409 15 C 3.700999 3.808549 5.598554 2.951677 5.053427 16 C 1.736377 4.212669 7.168929 2.944443 4.266226 17 C 1.719250 6.320123 9.538665 5.000044 5.935862 18 C 2.540900 6.332725 8.802877 4.100832 5.337427 19 C 8.190254 11.558765 12.301861 8.003240 9.138855 20 C 3.985956 7.618183 9.510005 4.777720 6.036192 21 C 4.702076 8.696925 10.858528 6.093776 7.020728 22 C 6.074453 9.922214 11.660868 6.979744 7.924367 23 C 6.760551 10.195337 11.253562 6.785581 7.969784 24 C 6.291626 9.296954 9.958374 5.633298 7.115827 25 C 4.977299 7.979787 9.015312 4.498327 6.099935 26 C 5.268117 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648918 3.661571 28 C 7.587672 4.072628 1.343918 4.032011 4.678484 29 C 7.827868 3.614577 2.348014 4.942614 5.155192 30 C 6.912368 2.344317 3.604249 4.792626 4.721438 31 C 5.598897 1.358205 4.058528 3.679693 3.692295 32 H 8.002603 6.945600 6.871637 4.782270 3.124723 33 H 6.827794 3.467175 4.998605 4.269085 2.134750 34 H 4.145762 4.777141 5.742491 0.975546 3.193680 35 H 2.841848 2.273529 6.216351 3.353538 4.124201 36 H 2.455348 7.231735 10.616988 6.063110 6.863567 37 H 4.426092 8.698949 11.377745 6.591598 7.270141 38 H 6.772662 10.779989 12.705985 7.999380 8.769996 39 H 7.115432 9.742425 9.805959 5.820233 7.443021 40 H 4.917229 7.367427 8.011206 3.651131 5.606866 41 H 6.571765 4.508056 2.586576 2.254013 3.769991 42 H 8.859715 4.504208 2.586970 5.985060 6.122852 43 H 7.344890 2.553705 4.504946 5.759097 5.450236 44 H 4.190056 2.293863 6.125115 3.357583 2.075242 45 H 3.523594 3.817219 6.768097 2.732918 2.039727 46 H 4.200574 4.644567 5.473269 2.609307 5.166145 47 H 3.440294 4.394061 6.573437 3.932697 5.958968 48 H 4.593685 3.479810 4.883594 3.355284 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414404 6.405307 0.000000 9 N 9.127570 11.195618 7.630029 0.000000 10 C 1.317288 1.358439 5.702882 9.877485 0.000000 11 C 2.201565 1.317425 5.651702 11.291370 2.085883 12 C 2.434165 3.601575 3.366734 10.030070 3.471991 13 C 3.305458 4.411156 2.973655 10.014681 4.294755 14 C 4.606735 5.896921 2.478150 10.049324 5.724891 15 C 5.736712 6.928917 3.180167 10.371402 6.778243 16 C 4.701732 6.426041 1.299698 8.886655 5.971578 17 C 6.024724 8.043407 2.302629 7.750567 7.337495 18 C 5.222951 7.351327 1.381473 6.858663 6.522142 19 C 8.198781 10.327577 6.489939 1.156987 9.035000 20 C 5.596405 7.832355 2.467080 5.385031 6.807931 21 C 6.496041 8.747376 3.729602 4.825977 7.662596 22 C 7.214255 9.458625 4.874462 3.504820 8.268886 23 C 7.142292 9.340775 5.087480 2.591568 8.101111 24 C 6.330143 8.485263 4.253427 3.507516 7.291602 25 C 5.505165 7.692072 2.874892 4.829069 6.604121 26 C 4.049410 4.385671 4.434306 11.357781 4.680800 27 C 4.428634 4.484351 5.199635 11.543093 4.807047 28 C 5.516963 5.070742 6.545649 12.860903 5.664457 29 C 6.207332 5.543470 7.212754 13.939277 6.343557 30 C 5.943772 5.459944 6.686792 13.796026 6.248129 31 C 4.931896 4.901232 5.360134 12.569306 5.465822 32 H 2.097562 2.150169 6.317957 9.564659 1.080791 33 H 3.230396 2.144058 6.154363 12.243304 3.145152 34 H 3.197997 4.967327 1.952879 8.165271 4.324403 35 H 5.089131 6.144596 3.317532 10.940722 6.149937 36 H 6.896279 8.937478 3.344529 7.700267 8.193672 37 H 6.861404 9.070755 4.065380 5.629680 8.054655 38 H 8.040378 10.265423 5.831513 3.484192 9.062590 39 H 6.593064 8.630175 4.893834 3.489312 7.431921 40 H 5.103702 7.182364 2.528722 5.642978 6.180090 41 H 4.215595 4.531988 4.952704 10.747934 4.598502 42 H 7.154854 6.270303 8.285654 14.942877 7.170468 43 H 6.736190 6.136533 7.440088 14.699227 7.017255 44 H 3.260697 3.963288 4.084128 10.962275 4.120352 45 H 2.510908 4.179301 2.755017 9.206286 3.738936 46 H 5.626184 6.940565 3.005902 9.654611 6.647225 47 H 6.630825 7.919945 3.470591 10.541532 7.735750 48 H 6.094847 6.952459 4.187750 11.337957 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481796 17 C 7.231259 4.806210 4.827135 3.916586 4.667182 18 C 6.671941 4.391127 4.280201 3.673765 4.351446 19 C 10.336850 8.958711 8.936009 8.923499 9.275041 20 C 7.371737 5.364793 5.292372 4.938438 5.488207 21 C 8.350927 6.398447 6.529371 6.144776 6.774798 22 C 9.221244 7.474575 7.595031 7.342053 7.890853 23 C 9.219771 7.666241 7.631686 7.541355 7.940129 24 C 8.340893 6.828324 6.606660 6.600967 6.881529 25 C 7.374074 5.634983 5.353984 5.240922 5.571482 26 C 3.312535 2.514833 1.525451 2.537101 2.999973 27 C 3.715944 3.580503 2.535355 3.621628 3.665330 28 C 4.381832 4.716010 3.805715 4.764997 4.657179 29 C 4.702328 5.073126 4.347236 5.118540 5.097985 30 C 4.384551 4.384825 3.844025 4.417014 4.640882 31 C 3.694739 3.103787 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865656 3.583173 4.880843 5.917540 34 H 4.342229 2.648808 1.931196 2.502543 3.100610 35 H 4.928402 2.743330 2.164446 1.092082 2.154363 36 H 8.155256 5.767186 5.886482 4.952468 5.664032 37 H 8.594255 6.547952 6.815893 6.306821 7.048572 38 H 10.055281 8.333171 8.554524 8.271954 8.869218 39 H 8.587942 7.285947 6.949540 7.077632 7.224055 40 H 6.829182 5.151123 4.640637 4.617638 4.799060 41 H 3.990296 3.823666 2.730554 3.865590 3.818436 42 H 5.532902 6.119874 5.430001 6.168892 6.061743 43 H 5.036895 5.061326 4.689296 5.087905 5.351955 44 H 2.734083 1.090068 2.183941 2.822214 4.232531 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056032 4.216843 2.778461 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246037 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973415 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158850 3.753462 2.486646 3.719286 1.397793 26 C 3.869797 6.254691 5.767533 10.306990 6.776826 27 C 4.879856 7.248544 6.572462 10.556398 7.393287 28 C 6.129544 8.535118 7.920948 11.893990 8.770885 29 C 6.575779 8.987957 8.559432 12.933102 9.559750 30 C 5.868212 8.213349 7.964283 12.739831 9.098859 31 C 4.528701 6.855402 6.612105 11.493202 7.768666 32 H 6.751819 7.928907 7.026109 8.816009 7.098766 33 H 5.744782 7.656055 7.228762 11.259686 8.076912 34 H 2.467276 4.218277 3.204008 7.109709 3.804240 35 H 2.119875 4.263838 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596978 2.931632 37 H 4.821445 2.743447 2.723895 4.582591 2.157505 38 H 6.860564 5.068650 4.645479 2.670944 3.401847 39 H 6.182570 5.870455 4.631784 2.672999 3.401125 40 H 3.779629 4.020340 2.684836 4.592614 2.146828 41 H 4.903423 7.154520 6.304344 9.804180 6.939063 42 H 7.639337 10.053452 9.635281 13.952131 10.629982 43 H 6.507181 8.765591 8.657461 13.624998 9.866907 44 H 3.397389 5.168267 5.019740 9.875336 6.133296 45 H 2.561054 3.946415 3.543881 8.121132 4.481831 46 H 2.769888 4.797992 4.201691 8.595289 5.103373 47 H 2.685931 4.466470 4.389516 9.436573 5.581876 48 H 3.436698 5.699852 5.407993 10.257116 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040452 9.082094 9.041506 7.941076 6.731902 27 C 8.716779 9.626866 9.388700 8.175432 7.089932 28 C 10.096947 11.008852 10.748983 9.515153 8.452064 29 C 10.847953 11.858887 11.725688 10.547459 9.403863 30 C 10.320646 11.430085 11.458559 10.375087 9.144396 31 C 8.965929 10.097690 10.184751 9.151931 7.891081 32 H 7.860075 8.297103 8.025933 7.273324 6.779018 33 H 9.084957 10.039340 10.092967 9.195261 8.148747 34 H 5.125498 6.013242 5.855759 4.742155 3.559095 35 H 6.797683 8.066531 8.396157 7.543700 6.170767 36 H 2.929156 4.245967 5.260100 5.269076 4.273413 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281453 9.077276 8.707456 7.441531 6.456930 42 H 11.924988 12.925352 12.764088 11.565600 10.443202 43 H 11.041020 12.202598 12.315032 11.278534 10.015382 44 H 7.088280 8.241825 8.554283 7.783692 6.553545 45 H 5.413162 6.510374 6.809697 6.096530 4.911485 46 H 6.457091 7.444795 7.323679 6.168466 4.938085 47 H 6.777611 7.933593 8.086929 7.122889 5.810679 48 H 7.837596 8.941651 8.944145 7.835877 6.553269 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647911 6.481415 7.248890 7.254960 33 H 3.143346 3.631250 4.037478 4.053787 3.611999 34 H 3.201369 3.615508 4.998454 5.879952 5.637490 35 H 2.759321 4.034480 4.986284 5.041554 4.089582 36 H 7.308633 8.323806 9.604952 10.027240 9.208452 37 H 8.336660 9.153047 10.518457 11.155140 10.503813 38 H 10.057352 10.647593 12.031171 12.851053 12.375849 39 H 8.167592 8.218653 9.506713 10.631993 10.600618 40 H 5.917598 6.159571 7.500029 8.501797 8.334683 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957166 4.024975 45 H 3.460288 4.489798 5.708508 6.125769 5.418164 46 H 3.319371 3.650640 4.732859 5.439515 5.223030 47 H 4.010413 4.727002 5.639295 5.963907 5.412873 48 H 2.673586 3.195727 3.931859 4.243822 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436607 4.953886 4.925403 0.000000 35 H 2.823179 7.125533 4.807310 3.501509 0.000000 36 H 7.853494 8.734457 8.586615 5.257775 5.208231 37 H 9.127838 8.318718 9.264389 5.652910 6.806459 38 H 11.028350 9.047134 10.877873 7.035116 8.933793 39 H 9.452456 7.325319 9.465554 5.024977 8.083103 40 H 7.139351 6.424797 7.563089 2.775606 5.630859 41 H 3.363095 5.297708 4.176864 3.177370 4.518859 42 H 3.383894 8.033420 4.818167 6.932244 6.048318 43 H 2.131928 8.044223 4.130809 6.555810 4.557424 44 H 2.788373 5.156168 2.700326 3.637922 2.575060 45 H 4.093893 4.587228 3.794583 2.552575 3.023261 46 H 4.244818 7.389568 6.232600 2.674069 3.059627 47 H 4.434442 8.579521 6.846441 3.908781 2.518376 48 H 3.076380 7.890697 5.746278 3.772782 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317577 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280790 4.949933 4.294679 0.000000 40 H 4.741745 4.290299 4.949956 2.472308 0.000000 41 H 8.230456 8.829100 10.120237 7.382056 5.480869 42 H 11.088654 12.237523 13.922616 11.609467 9.521024 43 H 9.711314 11.140003 13.116322 11.557250 9.248391 44 H 6.064030 7.097100 9.046796 8.298519 6.114130 45 H 4.854906 5.511913 7.326683 6.668239 4.602311 46 H 5.806260 6.889212 8.470010 6.394404 4.056893 47 H 5.354066 6.961458 8.863552 7.541225 5.151371 48 H 6.693216 8.111951 9.929919 8.103414 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955846 4.499708 0.000000 45 H 4.572660 7.183336 6.061994 1.771438 0.000000 46 H 3.491630 6.394375 6.056849 4.763878 4.403374 47 H 4.895416 6.878311 5.991851 4.922466 4.823801 48 H 3.557336 5.139901 4.555419 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941765760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000029 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. 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 3.55D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3581 3393. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000144 -0.000000465 -0.000000452 2 9 0.000000015 0.000000126 -0.000000060 3 9 0.000000639 0.000000824 0.000000324 4 8 0.000000271 0.000000183 0.000000027 5 7 -0.000000612 0.000000478 0.000000285 6 7 0.000000084 -0.000000192 0.000000653 7 7 -0.000000545 0.000000149 0.000000851 8 7 -0.000000154 -0.000000153 -0.000000564 9 7 -0.000000573 -0.000000382 -0.000000245 10 6 -0.000000170 0.000000526 0.000000689 11 6 -0.000000051 0.000000161 0.000000417 12 6 -0.000000162 -0.000000037 0.000000099 13 6 -0.000000058 0.000000051 0.000000229 14 6 0.000000233 0.000000076 -0.000000171 15 6 0.000000213 0.000000059 -0.000000365 16 6 0.000000088 -0.000000238 -0.000000233 17 6 -0.000000309 -0.000000386 -0.000000509 18 6 -0.000000158 -0.000000476 -0.000000199 19 6 -0.000000012 -0.000000637 0.000000210 20 6 -0.000000214 -0.000000367 -0.000000310 21 6 -0.000000386 -0.000000709 -0.000000148 22 6 -0.000000704 -0.000000529 -0.000000280 23 6 -0.000000342 -0.000000425 -0.000000182 24 6 -0.000000154 -0.000000162 -0.000000305 25 6 0.000000110 -0.000000186 -0.000000286 26 6 0.000000279 0.000000289 0.000000114 27 6 0.000000451 0.000000438 0.000000186 28 6 0.000000357 0.000000758 0.000000290 29 6 0.000000482 0.000000599 0.000000201 30 6 0.000000399 0.000000416 0.000000184 31 6 0.000000292 0.000000378 -0.000000103 32 1 -0.000000397 0.000000241 0.000000865 33 1 -0.000000068 0.000000276 0.000000646 34 1 0.000000103 0.000000100 -0.000000042 35 1 0.000000101 -0.000000082 -0.000000212 36 1 -0.000000297 -0.000000674 -0.000000578 37 1 -0.000000465 -0.000000809 -0.000000345 38 1 -0.000000586 -0.000000815 -0.000000255 39 1 0.000000050 -0.000000082 -0.000000087 40 1 0.000000094 -0.000000046 -0.000000137 41 1 0.000000379 0.000000526 0.000000274 42 1 0.000000576 0.000000758 0.000000333 43 1 0.000000331 0.000000411 0.000000142 44 1 -0.000000141 -0.000000082 0.000000182 45 1 -0.000000291 -0.000000146 0.000000160 46 1 0.000000482 0.000000135 -0.000000332 47 1 0.000000472 -0.000000024 -0.000000577 48 1 0.000000492 0.000000145 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 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 0.000000481 RMS 0.000000109 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= -3.55D-11 DEPred=-5.67D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.91915530D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.12752 0.87248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.369007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973911 7.928222 6.666784 2 9 0 -2.010737 10.807694 2.820769 3 9 0 2.349004 9.406350 -0.071956 4 8 0 1.087307 8.425763 4.448293 5 7 0 1.127543 11.186763 5.096724 6 7 0 2.119175 10.907654 5.972502 7 7 0 2.735356 12.581974 4.589410 8 7 0 -0.487350 7.382557 6.488941 9 7 0 3.761480 4.252768 11.999768 10 6 0 3.055898 11.767476 5.628257 11 6 0 1.517495 12.184080 4.282647 12 6 0 -0.104797 10.428545 5.106728 13 6 0 -0.056367 9.192568 4.169299 14 6 0 -1.346839 8.332258 4.367484 15 6 0 -1.354438 7.107849 3.441621 16 6 0 -1.471177 7.876920 5.798358 17 6 0 -2.190574 7.235608 8.031514 18 6 0 -0.870985 7.018638 7.765207 19 6 0 2.981980 4.723833 11.286258 20 6 0 0.123610 6.437373 8.684353 21 6 0 -0.112492 6.380320 10.061750 22 6 0 0.818373 5.817805 10.916925 23 6 0 2.013418 5.306437 10.402806 24 6 0 2.264331 5.366732 9.029869 25 6 0 1.324691 5.928424 8.182157 26 6 0 0.058719 9.653789 2.719805 27 6 0 1.168852 9.310344 1.952772 28 6 0 1.266851 9.753454 0.645385 29 6 0 0.295522 10.538321 0.050612 30 6 0 -0.817125 10.888818 0.804701 31 6 0 -0.912045 10.444218 2.109795 32 1 0 4.002421 11.814517 6.147865 33 1 0 0.888650 12.583469 3.500072 34 1 0 0.945317 8.005927 5.317354 35 1 0 -2.208105 8.961273 4.132529 36 1 0 -2.740520 7.011497 8.932588 37 1 0 -1.024880 6.794552 10.475505 38 1 0 0.629596 5.779409 11.983388 39 1 0 3.192204 4.971511 8.633073 40 1 0 1.514448 5.970880 7.116927 41 1 0 1.950844 8.701003 2.384531 42 1 0 0.412439 10.864238 -0.975665 43 1 0 -1.611958 11.500821 0.395495 44 1 0 -0.927127 11.085601 4.823361 45 1 0 -0.254331 10.104951 6.136243 46 1 0 -0.464728 6.500677 3.615402 47 1 0 -2.238565 6.494290 3.627261 48 1 0 -1.365834 7.414839 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900091 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233238 4.794380 0.000000 5 N 5.468556 3.895186 5.601526 2.836407 0.000000 6 N 5.941261 5.196113 6.232352 3.089944 1.352118 7 N 7.653014 5.366709 5.653511 4.473262 2.188389 8 N 2.551933 5.244783 7.428729 2.780660 4.360978 9 N 9.344259 12.670421 13.201554 9.032711 10.132617 10 C 7.223366 5.871454 6.210237 4.053976 2.082861 11 C 6.630925 4.059551 5.231611 3.786482 1.345149 12 C 4.113053 3.000329 5.821065 2.421939 1.446947 13 C 4.043275 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437281 3.847409 15 C 3.700997 3.808548 5.598555 2.951678 5.053428 16 C 1.736377 4.212671 7.168928 2.944443 4.266228 17 C 1.719250 6.320127 9.538665 5.000045 5.935867 18 C 2.540900 6.332728 8.802876 4.100833 5.337432 19 C 8.190256 11.558767 12.301856 8.003239 9.138858 20 C 3.985957 7.618187 9.510003 4.777721 6.036196 21 C 4.702076 8.696941 10.858537 6.093788 7.020759 22 C 6.074453 9.922228 11.660875 6.979755 7.924395 23 C 6.760553 10.195340 11.253557 6.785581 7.969787 24 C 6.291628 9.296946 9.958358 5.633284 7.115804 25 C 4.977302 7.979777 9.015297 4.498311 6.099909 26 C 5.268118 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661570 28 C 7.587673 4.072628 1.343918 4.032010 4.678483 29 C 7.827870 3.614576 2.348014 4.942613 5.155190 30 C 6.912371 2.344316 3.604249 4.792626 4.721437 31 C 5.598899 1.358205 4.058528 3.679693 3.692294 32 H 8.002611 6.945598 6.871625 4.782268 3.124723 33 H 6.827794 3.467172 4.998610 4.269088 2.134750 34 H 4.145763 4.777143 5.742489 0.975546 3.193681 35 H 2.841848 2.273530 6.216352 3.353538 4.124200 36 H 2.455347 7.231738 10.616987 6.063111 6.863571 37 H 4.426091 8.698977 11.377764 6.591621 7.270194 38 H 6.772661 10.780009 12.705998 7.999396 8.770037 39 H 7.115435 9.742408 9.805933 5.820209 7.442980 40 H 4.917233 7.367406 8.011178 3.651097 5.606813 41 H 6.571765 4.508056 2.586576 2.254011 3.769989 42 H 8.859717 4.504208 2.586969 5.985058 6.122851 43 H 7.344893 2.553704 4.504946 5.759096 5.450235 44 H 4.190057 2.293866 6.125116 3.357583 2.075242 45 H 3.523598 3.817222 6.768097 2.732918 2.039728 46 H 4.200573 4.644565 5.473266 2.609306 5.166144 47 H 3.440290 4.394062 6.573438 3.932697 5.958969 48 H 4.593682 3.479809 4.883598 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414407 6.405309 0.000000 9 N 9.127574 11.195624 7.630030 0.000000 10 C 1.317288 1.358439 5.702886 9.877492 0.000000 11 C 2.201565 1.317425 5.651704 11.291374 2.085883 12 C 2.434166 3.601575 3.366734 10.030071 3.471991 13 C 3.305457 4.411154 2.973655 10.014680 4.294754 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736712 6.928916 3.180167 10.371402 6.778242 16 C 4.701735 6.426042 1.299697 8.886656 5.971581 17 C 6.024732 8.043413 2.302628 7.750569 7.337503 18 C 5.222959 7.351333 1.381473 6.858664 6.522150 19 C 8.198785 10.327583 6.489940 1.156987 9.035007 20 C 5.596413 7.832362 2.467080 5.385032 6.807940 21 C 6.496079 8.747414 3.729606 4.825977 7.662637 22 C 7.214289 9.458660 4.874465 3.504820 8.268925 23 C 7.142298 9.340782 5.087481 2.591568 8.101118 24 C 6.330117 8.485237 4.253424 3.507516 7.291575 25 C 5.505136 7.692044 2.874888 4.829069 6.604091 26 C 4.049407 4.385667 4.434306 11.357780 4.680796 27 C 4.428628 4.484346 5.199634 11.543090 4.807040 28 C 5.516956 5.070736 6.545648 12.860899 5.664449 29 C 6.207326 5.543464 7.212754 13.939275 6.343550 30 C 5.943768 5.459938 6.686792 13.796025 6.248123 31 C 4.931893 4.901227 5.360135 12.569306 5.465817 32 H 2.097562 2.150169 6.317962 9.564668 1.080791 33 H 3.230396 2.144058 6.154364 12.243307 3.145152 34 H 3.197997 4.967328 1.952880 8.165270 4.324404 35 H 5.089131 6.144593 3.317531 10.940722 6.149936 36 H 6.896289 8.937485 3.344529 7.700271 8.193682 37 H 6.861467 9.070818 4.065388 5.629679 8.054722 38 H 8.040429 10.265477 5.831518 3.484193 9.062648 39 H 6.593014 8.630126 4.893830 3.489312 7.431867 40 H 5.103640 7.182306 2.528714 5.642978 6.180027 41 H 4.215587 4.531984 4.952703 10.747929 4.598495 42 H 7.154848 6.270297 8.285654 14.942873 7.170460 43 H 6.736187 6.136527 7.440089 14.699227 7.017249 44 H 3.260698 3.963288 4.084127 10.962275 4.120353 45 H 2.510911 4.179302 2.755017 9.206286 3.738938 46 H 5.626182 6.940563 3.005902 9.654611 6.647223 47 H 6.630825 7.919944 3.470588 10.541529 7.735750 48 H 6.094848 6.952459 4.187750 11.337958 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919338 2.561358 1.535075 0.000000 16 C 5.457213 2.975927 2.527143 1.506716 2.481795 17 C 7.231262 4.806213 4.827136 3.916586 4.667179 18 C 6.671945 4.391130 4.280202 3.673765 4.351445 19 C 10.336854 8.958712 8.936009 8.923499 9.275040 20 C 7.371742 5.364795 5.292372 4.938438 5.488206 21 C 8.350959 6.398471 6.529385 6.144781 6.774794 22 C 9.221273 7.474594 7.595042 7.342057 7.890849 23 C 9.219775 7.666242 7.631686 7.541355 7.940128 24 C 8.340870 6.828305 6.606648 6.600964 6.881532 25 C 7.374048 5.634962 5.353970 5.240918 5.571486 26 C 3.312533 2.514833 1.525451 2.537102 2.999973 27 C 3.715943 3.580503 2.535355 3.621629 3.665331 28 C 4.381831 4.716010 3.805715 4.764997 4.657179 29 C 4.702325 5.073127 4.347236 5.118540 5.097985 30 C 4.384548 4.384826 3.844026 4.417015 4.640881 31 C 3.694735 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627084 33 H 1.080455 2.865655 3.583174 4.880842 5.917540 34 H 4.342231 2.648808 1.931196 2.502543 3.100611 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155260 5.767189 5.886483 4.952467 5.664029 37 H 8.594310 6.547994 6.815917 6.306830 7.048566 38 H 10.055326 8.333201 8.554542 8.271960 8.869212 39 H 8.587899 7.285914 6.949519 7.077625 7.224061 40 H 6.829129 5.151081 4.640608 4.617629 4.799070 41 H 3.990295 3.823665 2.730554 3.865590 3.818438 42 H 5.532900 6.119875 5.430001 6.168892 6.061743 43 H 5.036891 5.061327 4.689296 5.087906 5.351954 44 H 2.734082 1.090068 2.183941 2.822213 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933112 3.762761 2.453494 2.418334 25 C 4.158848 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767534 10.306989 6.776826 27 C 4.879856 7.248544 6.572462 10.556395 7.393286 28 C 6.129544 8.535118 7.920948 11.893987 8.770883 29 C 6.575779 8.987958 8.559433 12.933100 9.559750 30 C 5.868213 8.213351 7.964285 12.739830 9.098860 31 C 4.528702 6.855404 6.612107 11.493202 7.768668 32 H 6.751822 7.928917 7.026118 8.816018 7.098776 33 H 5.744782 7.656057 7.228765 11.259690 8.076915 34 H 2.467276 4.218278 3.204010 7.109708 3.804241 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743440 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870461 4.631784 2.673000 3.401125 40 H 3.779625 4.020347 2.684838 4.592614 2.146828 41 H 4.903423 7.154519 6.304343 9.804176 6.939061 42 H 7.639337 10.053453 9.635282 13.952128 10.629982 43 H 6.507182 8.765594 8.657463 13.624998 9.866908 44 H 3.397389 5.168268 5.019741 9.875336 6.133298 45 H 2.561055 3.946419 3.543884 8.121133 4.481834 46 H 2.769888 4.797990 4.201691 8.595289 5.103373 47 H 2.685929 4.466464 4.389512 9.436570 5.581872 48 H 3.436698 5.699850 5.407992 10.257116 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040464 9.082105 9.041506 7.941063 6.731888 27 C 8.716789 9.626874 9.388698 8.175417 7.089916 28 C 10.096957 11.008860 10.748981 9.515138 8.452049 29 C 10.847965 11.858896 11.725686 10.547445 9.403849 30 C 10.320659 11.430096 11.458559 10.375075 9.144383 31 C 8.965943 10.097702 10.184751 9.151920 7.891069 32 H 7.860121 8.297147 8.025943 7.273296 6.778988 33 H 9.084986 10.039366 10.092970 9.195241 8.148723 34 H 5.125510 6.013251 5.855759 4.742142 3.559079 35 H 6.797688 8.066535 8.396157 7.543695 6.170762 36 H 2.929150 4.245965 5.260105 5.269085 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281462 9.077283 8.707453 7.441515 6.456913 42 H 11.924999 12.925362 12.764086 11.565586 10.443188 43 H 11.041033 12.202610 12.315033 11.278523 10.015370 44 H 7.088302 8.241843 8.554283 7.783674 6.553524 45 H 5.413188 6.510395 6.809698 6.096511 4.911462 46 H 6.457086 7.444790 7.323679 6.168472 4.938091 47 H 6.777597 7.933581 8.086926 7.122895 5.810687 48 H 7.837594 8.941648 8.944145 7.835880 6.553272 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647903 6.481405 7.248881 7.254953 33 H 3.143347 3.631254 4.037482 4.053789 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041556 4.089584 36 H 7.308634 8.323805 9.604951 10.027241 9.208454 37 H 8.336684 9.153068 10.518478 11.155163 10.503838 38 H 10.057369 10.647608 12.031185 12.851070 12.375867 39 H 8.167569 8.218628 9.506688 10.631970 10.600596 40 H 5.917570 6.159541 7.500001 8.501771 8.334659 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650638 4.732856 5.439512 5.223027 47 H 4.010414 4.727004 5.639297 5.963908 5.412874 48 H 2.673588 3.195730 3.931862 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953886 4.925406 0.000000 35 H 2.823181 7.125533 4.807307 3.501509 0.000000 36 H 7.853496 8.734469 8.586617 5.257776 5.208230 37 H 9.127863 8.318790 9.264439 5.652931 6.806470 38 H 11.028369 9.047198 10.877913 7.035131 8.933800 39 H 9.452435 7.325261 9.465515 5.024955 8.083095 40 H 7.139327 6.424732 7.563042 2.775570 5.630850 41 H 3.363095 5.297699 4.176868 3.177367 4.518860 42 H 3.383894 8.033410 4.818169 6.932242 6.048320 43 H 2.131928 8.044217 4.130807 6.555809 4.557425 44 H 2.788375 5.156169 2.700324 3.637921 2.575058 45 H 4.093894 4.587231 3.794583 2.552574 3.023260 46 H 4.244816 7.389566 6.232600 2.674069 3.059627 47 H 4.434443 8.579520 6.846441 3.908780 2.518378 48 H 3.076380 7.890697 5.746280 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317558 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280802 4.949933 4.294679 0.000000 40 H 4.741758 4.290300 4.949956 2.472307 0.000000 41 H 8.230455 8.829119 10.120250 7.382030 5.480838 42 H 11.088654 12.237545 13.922632 11.609443 9.520999 43 H 9.711316 11.140028 13.116340 11.557230 9.248368 44 H 6.064031 7.097140 9.046825 8.298488 6.114091 45 H 4.854909 5.511958 7.326714 6.668206 4.602267 46 H 5.806258 6.889205 8.470003 6.394413 4.056907 47 H 5.354061 6.961439 8.863535 7.541237 5.151391 48 H 6.693213 8.111948 9.929915 8.103419 5.716852 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491629 6.394372 6.056846 4.763876 4.403374 47 H 4.895417 6.878313 5.991853 4.922465 4.823800 48 H 3.557340 5.139902 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941741567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000024 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2423 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000433 -0.000000495 2 9 0.000000132 0.000000082 -0.000000034 3 9 0.000000601 0.000000853 0.000000356 4 8 0.000000127 0.000000186 0.000000075 5 7 -0.000000139 0.000000043 0.000000484 6 7 -0.000000326 0.000000159 0.000000443 7 7 -0.000000215 0.000000374 0.000000777 8 7 -0.000000027 -0.000000268 -0.000000133 9 7 -0.000000404 -0.000000472 -0.000000080 10 6 -0.000000365 0.000000176 0.000000760 11 6 -0.000000269 0.000000240 0.000000577 12 6 -0.000000115 0.000000025 0.000000175 13 6 0.000000104 0.000000143 0.000000029 14 6 0.000000157 -0.000000044 -0.000000251 15 6 0.000000389 0.000000075 -0.000000387 16 6 -0.000000015 -0.000000180 -0.000000331 17 6 -0.000000094 -0.000000555 -0.000000473 18 6 -0.000000124 -0.000000390 -0.000000303 19 6 -0.000000315 -0.000000468 -0.000000068 20 6 -0.000000208 -0.000000391 -0.000000320 21 6 -0.000000367 -0.000000565 -0.000000396 22 6 -0.000000459 -0.000000578 -0.000000226 23 6 -0.000000326 -0.000000421 -0.000000212 24 6 -0.000000171 -0.000000239 -0.000000222 25 6 -0.000000146 -0.000000223 -0.000000138 26 6 0.000000253 0.000000291 0.000000087 27 6 0.000000353 0.000000504 0.000000211 28 6 0.000000511 0.000000642 0.000000275 29 6 0.000000482 0.000000645 0.000000216 30 6 0.000000342 0.000000449 0.000000129 31 6 0.000000200 0.000000282 0.000000127 32 1 -0.000000388 0.000000274 0.000000847 33 1 -0.000000144 0.000000296 0.000000530 34 1 0.000000066 0.000000075 0.000000020 35 1 0.000000120 -0.000000074 -0.000000264 36 1 -0.000000292 -0.000000697 -0.000000565 37 1 -0.000000449 -0.000000705 -0.000000361 38 1 -0.000000540 -0.000000734 -0.000000271 39 1 -0.000000065 -0.000000136 -0.000000062 40 1 0.000000031 -0.000000108 -0.000000142 41 1 0.000000366 0.000000528 0.000000220 42 1 0.000000579 0.000000774 0.000000279 43 1 0.000000341 0.000000417 0.000000107 44 1 -0.000000159 -0.000000051 0.000000143 45 1 -0.000000237 -0.000000130 0.000000105 46 1 0.000000418 0.000000146 -0.000000339 47 1 0.000000416 -0.000000024 -0.000000559 48 1 0.000000485 0.000000205 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.73D-11 DEPred=-6.37D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.82900086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81070 0.18930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.046220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973906 7.928235 6.666789 2 9 0 -2.010740 10.807686 2.820764 3 9 0 2.349010 9.406354 -0.071953 4 8 0 1.087310 8.425768 4.448296 5 7 0 1.127537 11.186770 5.096722 6 7 0 2.119170 10.907666 5.972501 7 7 0 2.735346 12.581987 4.589409 8 7 0 -0.487348 7.382556 6.488941 9 7 0 3.761472 4.252744 11.999763 10 6 0 3.055890 11.767491 5.628256 11 6 0 1.517487 12.184089 4.282645 12 6 0 -0.104800 10.428549 5.106726 13 6 0 -0.056365 9.192570 4.169299 14 6 0 -1.346836 8.332257 4.367485 15 6 0 -1.354430 7.107846 3.441625 16 6 0 -1.471174 7.876922 5.798360 17 6 0 -2.190569 7.235620 8.031519 18 6 0 -0.870982 7.018642 7.765209 19 6 0 2.981975 4.723814 11.286254 20 6 0 0.123611 6.437373 8.684354 21 6 0 -0.112485 6.380329 10.061752 22 6 0 0.818378 5.817808 10.916926 23 6 0 2.013415 5.306425 10.402804 24 6 0 2.264323 5.366711 9.029865 25 6 0 1.324685 5.928409 8.182155 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168856 9.310346 1.952773 28 6 0 1.266855 9.753454 0.645386 29 6 0 0.295523 10.538317 0.050610 30 6 0 -0.817126 10.888810 0.804697 31 6 0 -0.912046 10.444213 2.109793 32 1 0 4.002412 11.814536 6.147865 33 1 0 0.888640 12.583475 3.500069 34 1 0 0.945319 8.005931 5.317356 35 1 0 -2.208103 8.961269 4.132527 36 1 0 -2.740514 7.011514 8.932595 37 1 0 -1.024868 6.794572 10.475509 38 1 0 0.629604 5.779418 11.983390 39 1 0 3.192190 4.971478 8.633067 40 1 0 1.514438 5.970859 7.116924 41 1 0 1.950850 8.701010 2.384535 42 1 0 0.412440 10.864232 -0.975667 43 1 0 -1.611961 11.500810 0.395489 44 1 0 -0.927132 11.085602 4.823356 45 1 0 -0.254334 10.104956 6.136241 46 1 0 -0.464720 6.500676 3.615409 47 1 0 -2.238556 6.494286 3.627264 48 1 0 -1.365825 7.414834 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900085 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233238 4.794381 0.000000 5 N 5.468546 3.895187 5.601525 2.836407 0.000000 6 N 5.941251 5.196114 6.232351 3.089944 1.352118 7 N 7.653004 5.366711 5.653512 4.473264 2.188389 8 N 2.551933 5.244784 7.428729 2.780661 4.360983 9 N 9.344259 12.670427 13.201556 9.032715 10.132636 10 C 7.223357 5.871455 6.210237 4.053977 2.082861 11 C 6.630915 4.059552 5.231613 3.786485 1.345149 12 C 4.113044 3.000330 5.821064 2.421939 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701003 3.808547 5.598557 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266227 17 C 1.719250 6.320124 9.538665 5.000043 5.935861 18 C 2.540900 6.332728 8.802876 4.100832 5.337433 19 C 8.190256 11.558773 12.301857 8.003243 9.138876 20 C 3.985957 7.618188 9.510003 4.777722 6.036203 21 C 4.702076 8.696941 10.858535 6.093786 7.020759 22 C 6.074453 9.922230 11.660873 6.979754 7.924400 23 C 6.760553 10.195344 11.253559 6.785584 7.969802 24 C 6.291627 9.296952 9.958362 5.633291 7.115826 25 C 4.977301 7.979782 9.015301 4.498317 6.099929 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648917 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912367 2.344316 3.604249 4.792626 4.721438 31 C 5.598895 1.358205 4.058528 3.679693 3.692295 32 H 8.002601 6.945599 6.871624 4.782270 3.124723 33 H 6.827784 3.467173 4.998612 4.269090 2.134750 34 H 4.145760 4.777142 5.742490 0.975546 3.193684 35 H 2.841847 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231734 10.616987 6.063109 6.863564 37 H 4.426092 8.698974 11.377759 6.591615 7.270185 38 H 6.772661 10.780010 12.705995 7.999394 8.770039 39 H 7.115434 9.742416 9.805940 5.820219 7.443009 40 H 4.917232 7.367413 8.011185 3.651109 5.606839 41 H 6.571765 4.508056 2.586576 2.254011 3.769987 42 H 8.859715 4.504208 2.586969 5.985059 6.122851 43 H 7.344889 2.553704 4.504946 5.759096 5.450236 44 H 4.190047 2.293866 6.125115 3.357583 2.075242 45 H 3.523587 3.817222 6.768096 2.732918 2.039728 46 H 4.200579 4.644564 5.473269 2.609306 5.166145 47 H 3.440300 4.394060 6.573440 3.932697 5.958969 48 H 4.593687 3.479808 4.883599 3.355285 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414413 6.405315 0.000000 9 N 9.127597 11.195650 7.630030 0.000000 10 C 1.317288 1.358439 5.702892 9.877519 0.000000 11 C 2.201565 1.317425 5.651709 11.291395 2.085883 12 C 2.434166 3.601575 3.366739 10.030084 3.471991 13 C 3.305457 4.411156 2.973657 10.014686 4.294754 14 C 4.606735 5.896920 2.478150 10.049324 5.724891 15 C 5.736712 6.928918 3.180163 10.371393 6.778243 16 C 4.701734 6.426041 1.299698 8.886656 5.971581 17 C 6.024726 8.043407 2.302628 7.750568 7.337497 18 C 5.222961 7.351335 1.381473 6.858664 6.522152 19 C 8.198807 10.327606 6.489940 1.156987 9.035031 20 C 5.596421 7.832370 2.467079 5.385032 6.807948 21 C 6.496079 8.747414 3.729606 4.825977 7.662638 22 C 7.214295 9.458666 4.874465 3.504821 8.268931 23 C 7.142316 9.340801 5.087481 2.591568 8.101138 24 C 6.330144 8.485265 4.253424 3.507516 7.291605 25 C 5.505159 7.692067 2.874888 4.829070 6.604117 26 C 4.049407 4.385669 4.434307 11.357785 4.680797 27 C 4.428627 4.484347 5.199635 11.543093 4.807040 28 C 5.516956 5.070737 6.545649 12.860902 5.664449 29 C 6.207326 5.543466 7.212754 13.939278 6.343551 30 C 5.943769 5.459940 6.686793 13.796030 6.248124 31 C 4.931894 4.901229 5.360136 12.569311 5.465818 32 H 2.097562 2.150169 6.317968 9.564699 1.080791 33 H 3.230396 2.144058 6.154369 12.243327 3.145152 34 H 3.198000 4.967332 1.952881 8.165274 4.324408 35 H 5.089132 6.144594 3.317532 10.940724 6.149936 36 H 6.896281 8.937477 3.344529 7.700270 8.193674 37 H 6.861457 9.070808 4.065387 5.629680 8.054711 38 H 8.040430 10.265478 5.831517 3.484193 9.062649 39 H 6.593050 8.630164 4.893830 3.489312 7.431908 40 H 5.103672 7.182337 2.528715 5.642978 6.180061 41 H 4.215586 4.531985 4.952704 10.747931 4.598494 42 H 7.154849 6.270299 8.285654 14.942877 7.170461 43 H 6.736188 6.136529 7.440090 14.699232 7.017251 44 H 3.260698 3.963287 4.084132 10.962289 4.120352 45 H 2.510911 4.179301 2.755023 9.206301 3.738938 46 H 5.626183 6.940565 3.005897 9.654599 6.647225 47 H 6.630825 7.919946 3.470584 10.541517 7.735750 48 H 6.094848 6.952461 4.187747 11.337949 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231257 4.806208 4.827134 3.916586 4.667182 18 C 6.671947 4.391131 4.280202 3.673765 4.351443 19 C 10.336874 8.958724 8.936013 8.923499 9.275032 20 C 7.371749 5.364800 5.292374 4.938437 5.488201 21 C 8.350959 6.398471 6.529384 6.144780 6.774791 22 C 9.221278 7.474598 7.595042 7.342056 7.890844 23 C 9.219791 7.666253 7.631690 7.541354 7.940121 24 C 8.340893 6.828321 6.606655 6.600963 6.881522 25 C 7.374068 5.634976 5.353976 5.240918 5.571477 26 C 3.312535 2.514833 1.525451 2.537102 2.999974 27 C 3.715944 3.580502 2.535355 3.621629 3.665332 28 C 4.381832 4.716009 3.805715 4.764997 4.657180 29 C 4.702327 5.073127 4.347236 5.118540 5.097986 30 C 4.384551 4.384826 3.844026 4.417014 4.640881 31 C 3.694737 3.103788 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583175 4.880843 5.917542 34 H 4.342235 2.648809 1.931196 2.502542 3.100608 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155252 5.767182 5.886480 4.952467 5.664033 37 H 8.594301 6.547987 6.815913 6.306829 7.048566 38 H 10.055327 8.333202 8.554541 8.271959 8.869208 39 H 8.587931 7.285935 6.949529 7.077625 7.224050 40 H 6.829156 5.151099 4.640618 4.617629 4.799059 41 H 3.990296 3.823664 2.730554 3.865592 3.818440 42 H 5.532902 6.119875 5.430001 6.168892 6.061744 43 H 5.036894 5.061328 4.689296 5.087905 5.351953 44 H 2.734081 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056033 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254690 5.767534 10.306994 6.776828 27 C 4.879856 7.248543 6.572462 10.556398 7.393287 28 C 6.129544 8.535117 7.920948 11.893989 8.770884 29 C 6.575779 8.987957 8.559432 12.933103 9.559751 30 C 5.868212 8.213349 7.964284 12.739834 9.098861 31 C 4.528701 6.855402 6.612107 11.493207 7.768669 32 H 6.751822 7.928911 7.026121 8.816046 7.098785 33 H 5.744781 7.656051 7.228766 11.259707 8.076922 34 H 2.467275 4.218276 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743441 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304344 9.804178 6.939061 42 H 7.639337 10.053451 9.635282 13.952131 10.629982 43 H 6.507181 8.765591 8.657462 13.625002 9.866909 44 H 3.397387 5.168263 5.019742 9.875349 6.133303 45 H 2.561054 3.946413 3.543886 8.121146 4.481840 46 H 2.769888 4.797992 4.201688 8.595278 5.103366 47 H 2.685930 4.466469 4.389510 9.436559 5.581867 48 H 3.436698 5.699852 5.407991 10.257108 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082105 9.041509 7.941069 6.731894 27 C 8.716787 9.626874 9.388700 8.175422 7.089921 28 C 10.096955 11.008859 10.748983 9.515143 8.452053 29 C 10.847963 11.858896 11.725689 10.547450 9.403853 30 C 10.320658 11.430097 11.458562 10.375080 9.144388 31 C 8.965942 10.097702 10.184755 9.151926 7.891074 32 H 7.860121 8.297154 8.025965 7.273329 6.779015 33 H 9.084986 10.039371 10.092984 9.195261 8.148741 34 H 5.125508 6.013251 5.855762 4.742149 3.559086 35 H 6.797689 8.066536 8.396158 7.543697 6.170763 36 H 2.929151 4.245965 5.260104 5.269083 4.273421 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281460 9.077282 8.707454 7.441520 6.456919 42 H 11.924997 12.925361 12.764088 11.565590 10.443192 43 H 11.041033 12.202611 12.315036 11.278528 10.015374 44 H 7.088303 8.241848 8.554294 7.783689 6.553537 45 H 5.413188 6.510399 6.809710 6.096528 4.911478 46 H 6.457081 7.444784 7.323669 6.168459 4.938080 47 H 6.777596 7.933577 8.086917 7.122882 5.810675 48 H 7.837591 8.941644 8.944138 7.835870 6.553264 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481404 7.248881 7.254954 33 H 3.143349 3.631256 4.037484 4.053792 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308632 8.323805 9.604951 10.027239 9.208451 37 H 8.336680 9.153063 10.518474 11.155159 10.503834 38 H 10.057368 10.647606 12.031183 12.851068 12.375867 39 H 8.167578 8.218636 9.506695 10.631977 10.600604 40 H 5.917579 6.159550 7.500008 8.501777 8.334665 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319370 3.650640 4.732859 5.439513 5.223027 47 H 4.010414 4.727005 5.639298 5.963908 5.412873 48 H 2.673588 3.195731 3.931863 4.243824 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953890 4.925409 0.000000 35 H 2.823180 7.125533 4.807307 3.501509 0.000000 36 H 7.853493 8.734461 8.586609 5.257774 5.208230 37 H 9.127859 8.318778 9.264430 5.652925 6.806470 38 H 11.028368 9.047200 10.877914 7.035129 8.933801 39 H 9.452443 7.325307 9.465543 5.024965 8.083097 40 H 7.139333 6.424769 7.563065 2.775583 5.630851 41 H 3.363095 5.297698 4.176870 3.177368 4.518860 42 H 3.383894 8.033411 4.818172 6.932243 6.048319 43 H 2.131928 8.044218 4.130810 6.555809 4.557424 44 H 2.788375 5.156168 2.700323 3.637923 2.575058 45 H 4.093894 4.587231 3.794582 2.552576 3.023261 46 H 4.244817 7.389568 6.232603 2.674066 3.059627 47 H 4.434442 8.579521 6.846442 3.908778 2.518377 48 H 3.076380 7.890697 5.746282 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741755 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829114 10.120247 7.382038 5.480847 42 H 11.088653 12.237541 13.922631 11.609450 9.521005 43 H 9.711313 11.140025 13.116340 11.557237 9.248374 44 H 6.064025 7.097134 9.046828 8.298507 6.114108 45 H 4.854902 5.511951 7.326716 6.668228 4.602288 46 H 5.806261 6.889203 8.469998 6.394398 4.056893 47 H 5.354066 6.961442 8.863533 7.541221 5.151375 48 H 6.693216 8.111948 9.929911 8.103408 5.716841 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491632 6.394373 6.056847 4.763876 4.403374 47 H 4.895419 6.878313 5.991851 4.922465 4.823800 48 H 3.557342 5.139902 4.555417 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939109617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000005 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2101 286. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000112 -0.000000480 -0.000000475 2 9 0.000000109 0.000000110 -0.000000022 3 9 0.000000626 0.000000830 0.000000334 4 8 0.000000187 0.000000186 0.000000078 5 7 -0.000000376 0.000000328 0.000000448 6 7 -0.000000153 -0.000000050 0.000000493 7 7 -0.000000331 0.000000301 0.000000831 8 7 -0.000000062 -0.000000114 -0.000000358 9 7 -0.000000392 -0.000000451 -0.000000060 10 6 -0.000000298 0.000000354 0.000000718 11 6 -0.000000120 0.000000119 0.000000484 12 6 -0.000000163 -0.000000014 0.000000152 13 6 0.000000024 0.000000109 0.000000056 14 6 0.000000189 0.000000037 -0.000000202 15 6 0.000000341 0.000000083 -0.000000364 16 6 0.000000083 -0.000000259 -0.000000272 17 6 -0.000000280 -0.000000553 -0.000000489 18 6 -0.000000162 -0.000000391 -0.000000303 19 6 -0.000000514 -0.000000352 -0.000000278 20 6 -0.000000213 -0.000000405 -0.000000272 21 6 -0.000000357 -0.000000656 -0.000000195 22 6 -0.000000327 -0.000000661 -0.000000320 23 6 -0.000000279 -0.000000449 -0.000000120 24 6 -0.000000153 -0.000000238 0.000000011 25 6 0.000000016 -0.000000251 -0.000000209 26 6 0.000000240 0.000000297 0.000000106 27 6 0.000000383 0.000000464 0.000000186 28 6 0.000000415 0.000000693 0.000000282 29 6 0.000000501 0.000000634 0.000000225 30 6 0.000000378 0.000000446 0.000000159 31 6 0.000000238 0.000000305 0.000000029 32 1 -0.000000398 0.000000254 0.000000846 33 1 -0.000000120 0.000000289 0.000000582 34 1 0.000000076 0.000000072 -0.000000002 35 1 0.000000119 -0.000000083 -0.000000254 36 1 -0.000000293 -0.000000699 -0.000000561 37 1 -0.000000475 -0.000000744 -0.000000374 38 1 -0.000000570 -0.000000755 -0.000000322 39 1 -0.000000061 -0.000000068 -0.000000074 40 1 0.000000046 -0.000000063 -0.000000170 41 1 0.000000360 0.000000506 0.000000224 42 1 0.000000577 0.000000772 0.000000303 43 1 0.000000352 0.000000427 0.000000124 44 1 -0.000000169 -0.000000051 0.000000163 45 1 -0.000000233 -0.000000142 0.000000123 46 1 0.000000434 0.000000144 -0.000000336 47 1 0.000000431 -0.000000024 -0.000000566 48 1 0.000000486 0.000000195 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 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 0.000000249 RMS 0.000000053 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.23D-11 DEPred=-6.05D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.12474072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40736 0.59264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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D97 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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 0.000008 0.000004 NO Predicted change in Energy=-8.048222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973910 7.928224 6.666784 2 9 0 -2.010738 10.807692 2.820768 3 9 0 2.349005 9.406352 -0.071956 4 8 0 1.087308 8.425764 4.448293 5 7 0 1.127541 11.186764 5.096725 6 7 0 2.119174 10.907656 5.972502 7 7 0 2.735354 12.581976 4.589411 8 7 0 -0.487350 7.382557 6.488940 9 7 0 3.761478 4.252764 11.999767 10 6 0 3.055896 11.767479 5.628258 11 6 0 1.517494 12.184081 4.282647 12 6 0 -0.104798 10.428546 5.106728 13 6 0 -0.056366 9.192568 4.169299 14 6 0 -1.346838 8.332257 4.367484 15 6 0 -1.354436 7.107848 3.441621 16 6 0 -1.471176 7.876920 5.798358 17 6 0 -2.190573 7.235610 8.031514 18 6 0 -0.870985 7.018638 7.765207 19 6 0 2.981979 4.723830 11.286257 20 6 0 0.123610 6.437373 8.684353 21 6 0 -0.112490 6.380324 10.061750 22 6 0 0.818375 5.817808 10.916926 23 6 0 2.013418 5.306435 10.402806 24 6 0 2.264329 5.366726 9.029868 25 6 0 1.324689 5.928419 8.182157 26 6 0 0.058720 9.653789 2.719805 27 6 0 1.168853 9.310344 1.952772 28 6 0 1.266852 9.753454 0.645385 29 6 0 0.295522 10.538321 0.050612 30 6 0 -0.817125 10.888817 0.804701 31 6 0 -0.912045 10.444217 2.109795 32 1 0 4.002419 11.814520 6.147867 33 1 0 0.888648 12.583470 3.500072 34 1 0 0.945318 8.005928 5.317354 35 1 0 -2.208105 8.961271 4.132528 36 1 0 -2.740519 7.011499 8.932589 37 1 0 -1.024876 6.794561 10.475506 38 1 0 0.629599 5.779416 11.983388 39 1 0 3.192199 4.971501 8.633072 40 1 0 1.514444 5.970872 7.116926 41 1 0 1.950845 8.701005 2.384532 42 1 0 0.412439 10.864238 -0.975665 43 1 0 -1.611959 11.500820 0.395494 44 1 0 -0.927128 11.085601 4.823360 45 1 0 -0.254332 10.104952 6.136243 46 1 0 -0.464726 6.500676 3.615403 47 1 0 -2.238563 6.494289 3.627260 48 1 0 -1.365832 7.414838 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900090 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233238 4.794380 0.000000 5 N 5.468554 3.895186 5.601526 2.836407 0.000000 6 N 5.941258 5.196113 6.232352 3.089944 1.352118 7 N 7.653012 5.366710 5.653512 4.473262 2.188389 8 N 2.551933 5.244784 7.428729 2.780660 4.360978 9 N 9.344259 12.670422 13.201554 9.032711 10.132619 10 C 7.223364 5.871454 6.210238 4.053976 2.082861 11 C 6.630923 4.059551 5.231612 3.786482 1.345149 12 C 4.113051 3.000329 5.821065 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437281 3.847409 15 C 3.700998 3.808548 5.598555 2.951678 5.053428 16 C 1.736377 4.212671 7.168928 2.944443 4.266227 17 C 1.719250 6.320126 9.538665 5.000044 5.935865 18 C 2.540900 6.332728 8.802876 4.100833 5.337432 19 C 8.190256 11.558768 12.301856 8.003240 9.138860 20 C 3.985957 7.618186 9.510003 4.777721 6.036197 21 C 4.702076 8.696940 10.858536 6.093787 7.020757 22 C 6.074453 9.922227 11.660874 6.979754 7.924393 23 C 6.760553 10.195340 11.253558 6.785581 7.969789 24 C 6.291628 9.296947 9.958360 5.633286 7.115809 25 C 4.977302 7.979779 9.015299 4.498313 6.099914 26 C 5.268118 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827869 3.614576 2.348014 4.942613 5.155191 30 C 6.912370 2.344316 3.604249 4.792626 4.721437 31 C 5.598898 1.358205 4.058528 3.679693 3.692294 32 H 8.002608 6.945599 6.871626 4.782268 3.124723 33 H 6.827792 3.467172 4.998610 4.269088 2.134750 34 H 4.145763 4.777142 5.742490 0.975546 3.193682 35 H 2.841848 2.273530 6.216352 3.353538 4.124200 36 H 2.455347 7.231737 10.616987 6.063111 6.863569 37 H 4.426092 8.698975 11.377762 6.591619 7.270188 38 H 6.772661 10.780007 12.705996 7.999395 8.770034 39 H 7.115434 9.742410 9.805936 5.820212 7.442987 40 H 4.917233 7.367409 8.011181 3.651101 5.606820 41 H 6.571765 4.508056 2.586576 2.254011 3.769989 42 H 8.859716 4.504208 2.586969 5.985059 6.122852 43 H 7.344892 2.553704 4.504946 5.759096 5.450235 44 H 4.190055 2.293865 6.125116 3.357583 2.075242 45 H 3.523595 3.817221 6.768097 2.732918 2.039728 46 H 4.200574 4.644565 5.473267 2.609306 5.166144 47 H 3.440292 4.394062 6.573438 3.932697 5.958969 48 H 4.593683 3.479809 4.883598 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414408 6.405310 0.000000 9 N 9.127578 11.195628 7.630030 0.000000 10 C 1.317288 1.358439 5.702886 9.877495 0.000000 11 C 2.201565 1.317425 5.651705 11.291377 2.085883 12 C 2.434166 3.601575 3.366735 10.030073 3.471991 13 C 3.305457 4.411155 2.973655 10.014681 4.294754 14 C 4.606735 5.896920 2.478150 10.049324 5.724891 15 C 5.736712 6.928916 3.180166 10.371400 6.778242 16 C 4.701734 6.426042 1.299698 8.886656 5.971581 17 C 6.024730 8.043412 2.302628 7.750569 7.337501 18 C 5.222959 7.351332 1.381473 6.858664 6.522149 19 C 8.198788 10.327586 6.489940 1.156987 9.035010 20 C 5.596413 7.832363 2.467080 5.385032 6.807940 21 C 6.496076 8.747411 3.729606 4.825977 7.662634 22 C 7.214288 9.458658 4.874465 3.504820 8.268923 23 C 7.142300 9.340784 5.087481 2.591568 8.101121 24 C 6.330123 8.485243 4.253424 3.507516 7.291582 25 C 5.505141 7.692049 2.874888 4.829069 6.604097 26 C 4.049407 4.385668 4.434306 11.357781 4.680796 27 C 4.428628 4.484347 5.199635 11.543091 4.807041 28 C 5.516957 5.070737 6.545649 12.860900 5.664450 29 C 6.207327 5.543465 7.212754 13.939275 6.343551 30 C 5.943768 5.459939 6.686793 13.796026 6.248124 31 C 4.931893 4.901227 5.360135 12.569306 5.465818 32 H 2.097562 2.150169 6.317963 9.564672 1.080791 33 H 3.230396 2.144058 6.154365 12.243310 3.145152 34 H 3.197997 4.967329 1.952880 8.165271 4.324404 35 H 5.089131 6.144594 3.317531 10.940722 6.149936 36 H 6.896286 8.937483 3.344529 7.700271 8.193679 37 H 6.861461 9.070812 4.065388 5.629679 8.054715 38 H 8.040425 10.265473 5.831517 3.484193 9.062643 39 H 6.593023 8.630135 4.893830 3.489312 7.431877 40 H 5.103649 7.182315 2.528715 5.642978 6.180037 41 H 4.215587 4.531985 4.952703 10.747930 4.598496 42 H 7.154849 6.270298 8.285654 14.942874 7.170461 43 H 6.736187 6.136527 7.440089 14.699228 7.017250 44 H 3.260698 3.963288 4.084128 10.962277 4.120353 45 H 2.510911 4.179302 2.755019 9.206289 3.738938 46 H 5.626182 6.940563 3.005901 9.654609 6.647223 47 H 6.630825 7.919945 3.470588 10.541527 7.735750 48 H 6.094848 6.952460 4.187749 11.337956 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975926 2.527143 1.506716 2.481795 17 C 7.231261 4.806212 4.827135 3.916586 4.667180 18 C 6.671945 4.391130 4.280202 3.673765 4.351445 19 C 10.336857 8.958714 8.936009 8.923499 9.275039 20 C 7.371742 5.364796 5.292373 4.938438 5.488205 21 C 8.350956 6.398469 6.529384 6.144781 6.774794 22 C 9.221271 7.474593 7.595041 7.342056 7.890848 23 C 9.219777 7.666244 7.631687 7.541355 7.940127 24 C 8.340875 6.828309 6.606650 6.600964 6.881530 25 C 7.374053 5.634965 5.353972 5.240918 5.571484 26 C 3.312533 2.514833 1.525451 2.537102 2.999973 27 C 3.715943 3.580503 2.535355 3.621629 3.665331 28 C 4.381831 4.716010 3.805715 4.764997 4.657179 29 C 4.702326 5.073127 4.347236 5.118540 5.097985 30 C 4.384549 4.384826 3.844026 4.417015 4.640881 31 C 3.694736 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627084 33 H 1.080455 2.865655 3.583174 4.880842 5.917540 34 H 4.342231 2.648808 1.931196 2.502543 3.100610 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155258 5.767187 5.886482 4.952467 5.664030 37 H 8.594305 6.547989 6.815915 6.306830 7.048566 38 H 10.055323 8.333199 8.554540 8.271959 8.869211 39 H 8.587907 7.285920 6.949522 7.077626 7.224059 40 H 6.829137 5.151087 4.640611 4.617630 4.799067 41 H 3.990295 3.823665 2.730554 3.865591 3.818438 42 H 5.532900 6.119875 5.430001 6.168892 6.061743 43 H 5.036892 5.061327 4.689296 5.087905 5.351954 44 H 2.734082 1.090068 2.183941 2.822213 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306990 6.776826 27 C 4.879856 7.248543 6.572462 10.556396 7.393286 28 C 6.129544 8.535118 7.920948 11.893987 8.770884 29 C 6.575779 8.987958 8.559433 12.933101 9.559750 30 C 5.868213 8.213350 7.964285 12.739831 9.098860 31 C 4.528702 6.855403 6.612107 11.493203 7.768668 32 H 6.751822 7.928915 7.026118 8.816022 7.098777 33 H 5.744781 7.656056 7.228765 11.259692 8.076916 34 H 2.467276 4.218278 3.204010 7.109709 3.804241 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821452 2.743441 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020347 2.684838 4.592614 2.146828 41 H 4.903423 7.154519 6.304343 9.804176 6.939061 42 H 7.639337 10.053452 9.635282 13.952128 10.629982 43 H 6.507181 8.765593 8.657463 13.624998 9.866908 44 H 3.397388 5.168267 5.019741 9.875338 6.133298 45 H 2.561055 3.946417 3.543884 8.121135 4.481835 46 H 2.769888 4.797991 4.201690 8.595287 5.103372 47 H 2.685929 4.466465 4.389512 9.436568 5.581871 48 H 3.436698 5.699850 5.407992 10.257114 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082104 9.041506 7.941065 6.731890 27 C 8.716788 9.626874 9.388698 8.175419 7.089918 28 C 10.096956 11.008859 10.748981 9.515140 8.452051 29 C 10.847964 11.858895 11.725687 10.547447 9.403851 30 C 10.320658 11.430095 11.458559 10.375077 9.144385 31 C 8.965942 10.097701 10.184752 9.151922 7.891070 32 H 7.860117 8.297145 8.025946 7.273303 6.778994 33 H 9.084984 10.039365 10.092972 9.195245 8.148728 34 H 5.125509 6.013251 5.855760 4.742144 3.559081 35 H 6.797688 8.066535 8.396157 7.543696 6.170763 36 H 2.929151 4.245965 5.260104 5.269084 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281461 9.077282 8.707453 7.441517 6.456916 42 H 11.924998 12.925361 12.764087 11.565588 10.443190 43 H 11.041032 12.202609 12.315033 11.278525 10.015371 44 H 7.088300 8.241842 8.554285 7.783678 6.553528 45 H 5.413186 6.510394 6.809700 6.096515 4.911466 46 H 6.457085 7.444790 7.323677 6.168469 4.938089 47 H 6.777598 7.933581 8.086925 7.122892 5.810684 48 H 7.837593 8.941648 8.944144 7.835878 6.553271 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481405 7.248882 7.254954 33 H 3.143347 3.631254 4.037482 4.053789 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308633 8.323805 9.604951 10.027240 9.208453 37 H 8.336681 9.153066 10.518476 11.155161 10.503836 38 H 10.057368 10.647606 12.031184 12.851068 12.375866 39 H 8.167572 8.218631 9.506691 10.631973 10.600599 40 H 5.917574 6.159545 7.500004 8.501774 8.334661 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319369 3.650638 4.732857 5.439512 5.223027 47 H 4.010414 4.727004 5.639297 5.963908 5.412874 48 H 2.673588 3.195730 3.931862 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953887 4.925406 0.000000 35 H 2.823181 7.125533 4.807307 3.501509 0.000000 36 H 7.853495 8.734466 8.586615 5.257776 5.208230 37 H 9.127861 8.318783 9.264434 5.652929 6.806469 38 H 11.028367 9.047194 10.877910 7.035130 8.933799 39 H 9.452438 7.325272 9.465522 5.024958 8.083096 40 H 7.139329 6.424742 7.563049 2.775575 5.630851 41 H 3.363095 5.297700 4.176868 3.177367 4.518860 42 H 3.383894 8.033411 4.818169 6.932243 6.048320 43 H 2.131928 8.044217 4.130807 6.555809 4.557425 44 H 2.788375 5.156169 2.700324 3.637922 2.575058 45 H 4.093894 4.587231 3.794583 2.552575 3.023260 46 H 4.244816 7.389566 6.232600 2.674068 3.059627 47 H 4.434443 8.579520 6.846441 3.908780 2.518378 48 H 3.076380 7.890697 5.746280 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317560 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741756 4.290299 4.949956 2.472307 0.000000 41 H 8.230455 8.829117 10.120248 7.382033 5.480841 42 H 11.088654 12.237543 13.922631 11.609446 9.521002 43 H 9.711315 11.140026 13.116339 11.557233 9.248371 44 H 6.064030 7.097136 9.046823 8.298493 6.114096 45 H 4.854908 5.511953 7.326712 6.668212 4.602273 46 H 5.806259 6.889205 8.470003 6.394410 4.056904 47 H 5.354062 6.961441 8.863536 7.541234 5.151387 48 H 6.693214 8.111948 9.929915 8.103417 5.716849 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491629 6.394372 6.056847 4.763876 4.403374 47 H 4.895417 6.878313 5.991853 4.922465 4.823800 48 H 3.557340 5.139902 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941509359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000406 -0.000000448 2 9 0.000000085 0.000000081 -0.000000027 3 9 0.000000620 0.000000865 0.000000366 4 8 0.000000162 0.000000207 0.000000075 5 7 -0.000000277 0.000000075 0.000000311 6 7 -0.000000258 0.000000084 0.000000618 7 7 -0.000000332 0.000000237 0.000000856 8 7 -0.000000031 -0.000000235 -0.000000404 9 7 -0.000000360 -0.000000547 -0.000000038 10 6 -0.000000282 0.000000381 0.000000617 11 6 -0.000000092 0.000000333 0.000000600 12 6 -0.000000126 -0.000000042 0.000000150 13 6 0.000000067 0.000000082 0.000000052 14 6 0.000000129 -0.000000055 -0.000000216 15 6 0.000000371 0.000000087 -0.000000375 16 6 0.000000029 -0.000000231 -0.000000285 17 6 -0.000000309 -0.000000457 -0.000000433 18 6 -0.000000179 -0.000000370 -0.000000360 19 6 -0.000000712 -0.000000199 -0.000000436 20 6 -0.000000194 -0.000000387 -0.000000254 21 6 -0.000000328 -0.000000578 -0.000000118 22 6 -0.000000164 -0.000000685 -0.000000355 23 6 -0.000000234 -0.000000500 -0.000000078 24 6 -0.000000182 -0.000000327 0.000000161 25 6 0.000000053 -0.000000317 -0.000000224 26 6 0.000000225 0.000000315 0.000000108 27 6 0.000000400 0.000000519 0.000000187 28 6 0.000000456 0.000000684 0.000000254 29 6 0.000000469 0.000000624 0.000000249 30 6 0.000000358 0.000000408 0.000000133 31 6 0.000000250 0.000000298 0.000000029 32 1 -0.000000428 0.000000257 0.000000853 33 1 -0.000000146 0.000000273 0.000000557 34 1 0.000000066 0.000000069 0.000000024 35 1 0.000000130 -0.000000091 -0.000000258 36 1 -0.000000286 -0.000000687 -0.000000544 37 1 -0.000000463 -0.000000678 -0.000000383 38 1 -0.000000566 -0.000000711 -0.000000349 39 1 -0.000000129 -0.000000121 -0.000000094 40 1 0.000000011 -0.000000096 -0.000000197 41 1 0.000000382 0.000000534 0.000000238 42 1 0.000000574 0.000000763 0.000000295 43 1 0.000000341 0.000000395 0.000000109 44 1 -0.000000166 -0.000000036 0.000000145 45 1 -0.000000239 -0.000000136 0.000000138 46 1 0.000000426 0.000000142 -0.000000337 47 1 0.000000431 -0.000000020 -0.000000564 48 1 0.000000486 0.000000196 -0.000000347 ------------------------------------------------------------------- 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 0.000000455 RMS 0.000000093 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.32D-11 DEPred=-8.05D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.98425125D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.43387 0.56613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 0.00000 -0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 -0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 -0.00000 0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 -0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 0.00000 -0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 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 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.616969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973904 7.928242 6.666792 2 9 0 -2.010740 10.807684 2.820761 3 9 0 2.349013 9.406352 -0.071951 4 8 0 1.087311 8.425770 4.448298 5 7 0 1.127536 11.186774 5.096720 6 7 0 2.119170 10.907672 5.972498 7 7 0 2.735342 12.581993 4.589404 8 7 0 -0.487348 7.382557 6.488943 9 7 0 3.761469 4.252732 11.999759 10 6 0 3.055889 11.767499 5.628252 11 6 0 1.517483 12.184093 4.282642 12 6 0 -0.104800 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346835 8.332258 4.367486 15 6 0 -1.354429 7.107846 3.441628 16 6 0 -1.471173 7.876925 5.798362 17 6 0 -2.190568 7.235626 8.031522 18 6 0 -0.870982 7.018645 7.765211 19 6 0 2.981972 4.723805 11.286252 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112486 6.380324 10.061753 22 6 0 0.818376 5.817800 10.916926 23 6 0 2.013414 5.306419 10.402803 24 6 0 2.264323 5.366710 9.029865 25 6 0 1.324686 5.928410 8.182156 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168858 9.310346 1.952775 28 6 0 1.266857 9.753452 0.645387 29 6 0 0.295525 10.538313 0.050609 30 6 0 -0.817125 10.888807 0.804696 31 6 0 -0.912045 10.444211 2.109791 32 1 0 4.002411 11.814545 6.147860 33 1 0 0.888636 12.583477 3.500066 34 1 0 0.945320 8.005933 5.317358 35 1 0 -2.208103 8.961269 4.132528 36 1 0 -2.740513 7.011522 8.932599 37 1 0 -1.024869 6.794566 10.475511 38 1 0 0.629602 5.779407 11.983389 39 1 0 3.192190 4.971478 8.633066 40 1 0 1.514439 5.970864 7.116925 41 1 0 1.950852 8.701011 2.384538 42 1 0 0.412442 10.864227 -0.975668 43 1 0 -1.611961 11.500805 0.395486 44 1 0 -0.927133 11.085603 4.823355 45 1 0 -0.254334 10.104960 6.136241 46 1 0 -0.464718 6.500676 3.615412 47 1 0 -2.238554 6.494285 3.627268 48 1 0 -1.365824 7.414832 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900084 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794380 0.000000 5 N 5.468544 3.895186 5.601524 2.836408 0.000000 6 N 5.941250 5.196114 6.232348 3.089945 1.352118 7 N 7.653002 5.366709 5.653510 4.473266 2.188389 8 N 2.551933 5.244785 7.428729 2.780661 4.360986 9 N 9.344258 12.670430 13.201554 9.032715 10.132645 10 C 7.223355 5.871454 6.210234 4.053978 2.082861 11 C 6.630912 4.059551 5.231612 3.786486 1.345149 12 C 4.113041 3.000330 5.821064 2.421939 1.446947 13 C 4.043270 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875507 2.437281 3.847409 15 C 3.701005 3.808546 5.598558 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266227 17 C 1.719250 6.320124 9.538665 5.000043 5.935861 18 C 2.540900 6.332729 8.802876 4.100832 5.337436 19 C 8.190255 11.558776 12.301856 8.003243 9.138884 20 C 3.985957 7.618190 9.510003 4.777722 6.036208 21 C 4.702076 8.696945 10.858535 6.093787 7.020767 22 C 6.074454 9.922234 11.660873 6.979755 7.924409 23 C 6.760553 10.195347 11.253558 6.785584 7.969810 24 C 6.291628 9.296953 9.958360 5.633291 7.115832 25 C 4.977301 7.979783 9.015299 4.498316 6.099932 26 C 5.268115 2.371569 3.619470 2.356631 3.023596 27 C 6.426091 3.620120 2.345527 2.648917 3.661568 28 C 7.587672 4.072628 1.343918 4.032010 4.678481 29 C 7.827868 3.614576 2.348014 4.942613 5.155189 30 C 6.912367 2.344316 3.604249 4.792626 4.721437 31 C 5.598895 1.358205 4.058528 3.679693 3.692294 32 H 8.002600 6.945599 6.871620 4.782271 3.124723 33 H 6.827780 3.467171 4.998613 4.269092 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193686 35 H 2.841847 2.273528 6.216353 3.353538 4.124200 36 H 2.455347 7.231734 10.616987 6.063109 6.863563 37 H 4.426092 8.698980 11.377761 6.591618 7.270195 38 H 6.772661 10.780015 12.705996 7.999396 8.770049 39 H 7.115434 9.742416 9.805936 5.820218 7.443013 40 H 4.917232 7.367411 8.011182 3.651106 5.606839 41 H 6.571765 4.508056 2.586576 2.254011 3.769987 42 H 8.859715 4.504208 2.586969 5.985059 6.122850 43 H 7.344888 2.553704 4.504946 5.759096 5.450235 44 H 4.190043 2.293867 6.125116 3.357583 2.075242 45 H 3.523584 3.817223 6.768096 2.732918 2.039728 46 H 4.200581 4.644564 5.473270 2.609306 5.166145 47 H 3.440302 4.394060 6.573441 3.932697 5.958969 48 H 4.593689 3.479807 4.883600 3.355286 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414418 6.405319 0.000000 9 N 9.127610 11.195665 7.630030 0.000000 10 C 1.317289 1.358439 5.702896 9.877534 0.000000 11 C 2.201565 1.317425 5.651712 11.291407 2.085883 12 C 2.434166 3.601575 3.366741 10.030090 3.471992 13 C 3.305457 4.411156 2.973658 10.014687 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928918 3.180161 10.371389 6.778244 16 C 4.701736 6.426042 1.299698 8.886656 5.971582 17 C 6.024727 8.043407 2.302629 7.750568 7.337498 18 C 5.222965 7.351338 1.381473 6.858664 6.522156 19 C 8.198818 10.327619 6.489940 1.156987 9.035046 20 C 5.596428 7.832377 2.467080 5.385032 6.807956 21 C 6.496090 8.747425 3.729607 4.825976 7.662649 22 C 7.214307 9.458679 4.874465 3.504820 8.268945 23 C 7.142326 9.340812 5.087481 2.591567 8.101151 24 C 6.330152 8.485274 4.253424 3.507516 7.291615 25 C 5.505165 7.692073 2.874888 4.829069 6.604123 26 C 4.049406 4.385668 4.434307 11.357786 4.680795 27 C 4.428625 4.484346 5.199635 11.543093 4.807038 28 C 5.516953 5.070736 6.545649 12.860901 5.664447 29 C 6.207324 5.543464 7.212754 13.939279 6.343548 30 C 5.943767 5.459938 6.686793 13.796031 6.248122 31 C 4.931893 4.901227 5.360136 12.569313 5.465817 32 H 2.097562 2.150169 6.317973 9.564717 1.080791 33 H 3.230396 2.144058 6.154371 12.243337 3.145152 34 H 3.198003 4.967335 1.952881 8.165275 4.324411 35 H 5.089132 6.144593 3.317532 10.940724 6.149936 36 H 6.896282 8.937476 3.344529 7.700270 8.193674 37 H 6.861468 9.070819 4.065389 5.629679 8.054723 38 H 8.040443 10.265492 5.831518 3.484193 9.062664 39 H 6.593057 8.630171 4.893829 3.489312 7.431917 40 H 5.103674 7.182340 2.528713 5.642977 6.180064 41 H 4.215583 4.531984 4.952704 10.747930 4.598493 42 H 7.154846 6.270296 8.285654 14.942877 7.170458 43 H 6.736187 6.136526 7.440090 14.699234 7.017249 44 H 3.260698 3.963287 4.084133 10.962294 4.120352 45 H 2.510912 4.179302 2.755026 9.206307 3.738939 46 H 5.626184 6.940566 3.005895 9.654594 6.647226 47 H 6.630826 7.919946 3.470582 10.541511 7.735751 48 H 6.094848 6.952461 4.187745 11.337945 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563563 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527143 1.506716 2.481795 17 C 7.231256 4.806207 4.827133 3.916586 4.667182 18 C 6.671949 4.391132 4.280203 3.673765 4.351442 19 C 10.336884 8.958730 8.936015 8.923498 9.275028 20 C 7.371754 5.364803 5.292375 4.938437 5.488199 21 C 8.350968 6.398477 6.529387 6.144781 6.774789 22 C 9.221288 7.474604 7.595045 7.342056 7.890841 23 C 9.219800 7.666258 7.631692 7.541354 7.940118 24 C 8.340899 6.828324 6.606655 6.600963 6.881519 25 C 7.374072 5.634977 5.353976 5.240917 5.571475 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715944 3.580502 2.535355 3.621630 3.665333 28 C 4.381831 4.716009 3.805715 4.764998 4.657181 29 C 4.702326 5.073127 4.347236 5.118540 5.097986 30 C 4.384549 4.384827 3.844026 4.417014 4.640881 31 C 3.694736 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626499 7.627086 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342237 2.648810 1.931196 2.502542 3.100608 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155251 5.767181 5.886480 4.952467 5.664033 37 H 8.594311 6.547994 6.815917 6.306831 7.048564 38 H 10.055339 8.333210 8.554544 8.271960 8.869205 39 H 8.587936 7.285936 6.949528 7.077624 7.224046 40 H 6.829157 5.151099 4.640616 4.617627 4.799056 41 H 3.990296 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061328 4.689296 5.087905 5.351952 44 H 2.734081 1.090068 2.183941 2.822212 4.232529 45 H 3.301206 1.089484 2.177270 2.732128 4.177780 46 H 6.056033 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607396 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717408 1.398650 22 C 5.973418 4.403354 3.772169 2.452422 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540552 4.933111 3.762761 2.453493 2.418334 25 C 4.158847 3.753467 2.486646 3.719285 1.397793 26 C 3.869797 6.254690 5.767534 10.306995 6.776828 27 C 4.879857 7.248543 6.572462 10.556398 7.393287 28 C 6.129544 8.535117 7.920948 11.893989 8.770884 29 C 6.575779 8.987957 8.559433 12.933103 9.559751 30 C 5.868212 8.213349 7.964285 12.739835 9.098862 31 C 4.528701 6.855402 6.612108 11.493209 7.768670 32 H 6.751824 7.928913 7.026126 8.816063 7.098794 33 H 5.744780 7.656050 7.228768 11.259716 8.076926 34 H 2.467275 4.218276 3.204009 7.109713 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821453 2.743441 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670944 3.401847 39 H 6.182566 5.870460 4.631784 2.672999 3.401125 40 H 3.779624 4.020347 2.684837 4.592613 2.146828 41 H 4.903424 7.154519 6.304343 9.804177 6.939061 42 H 7.639337 10.053451 9.635282 13.952131 10.629982 43 H 6.507181 8.765591 8.657463 13.625004 9.866910 44 H 3.397386 5.168261 5.019743 9.875354 6.133305 45 H 2.561055 3.946412 3.543888 8.121152 4.481844 46 H 2.769888 4.797993 4.201687 8.595273 5.103364 47 H 2.685929 4.466469 4.389508 9.436553 5.581864 48 H 3.436698 5.699852 5.407990 10.257104 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040465 9.082107 9.041510 7.941069 6.731893 27 C 8.716789 9.626875 9.388700 8.175421 7.089920 28 C 10.096957 11.008860 10.748982 9.515141 8.452051 29 C 10.847965 11.858898 11.725689 10.547449 9.403852 30 C 10.320661 11.430099 11.458563 10.375080 9.144387 31 C 8.965945 10.097705 10.184757 9.151926 7.891073 32 H 7.860133 8.297169 8.025980 7.273340 6.779023 33 H 9.084993 10.039379 10.092992 9.195267 8.148744 34 H 5.125509 6.013252 5.855763 4.742149 3.559085 35 H 6.797691 8.066537 8.396159 7.543696 6.170763 36 H 2.929151 4.245965 5.260104 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401068 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281460 9.077282 8.707454 7.441519 6.456917 42 H 11.924999 12.925363 12.764089 11.565589 10.443190 43 H 11.041036 12.202614 12.315038 11.278528 10.015374 44 H 7.088308 8.241854 8.554299 7.783692 6.553539 45 H 5.413195 6.510406 6.809715 6.096532 4.911480 46 H 6.457078 7.444780 7.323665 6.168455 4.938077 47 H 6.777592 7.933572 8.086912 7.122878 5.810671 48 H 7.837589 8.941642 8.944135 7.835867 6.553261 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647900 6.481401 7.248878 7.254952 33 H 3.143349 3.631256 4.037485 4.053792 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308631 8.323804 9.604951 10.027239 9.208451 37 H 8.336683 9.153066 10.518476 11.155162 10.503839 38 H 10.057371 10.647607 12.031185 12.851071 12.375870 39 H 8.167577 8.218634 9.506692 10.631975 10.600602 40 H 5.917576 6.159547 7.500005 8.501774 8.334662 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650641 4.732859 5.439513 5.223027 47 H 4.010414 4.727006 5.639299 5.963909 5.412873 48 H 2.673588 3.195732 3.931864 4.243824 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953894 4.925411 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853493 8.734462 8.586607 5.257774 5.208230 37 H 9.127864 8.318791 9.264439 5.652928 6.806473 38 H 11.028372 9.047217 10.877925 7.035131 8.933802 39 H 9.452442 7.325317 9.465548 5.024964 8.083096 40 H 7.139331 6.424773 7.563066 2.775580 5.630850 41 H 3.363095 5.297696 4.176871 3.177367 4.518861 42 H 3.383894 8.033407 4.818172 6.932242 6.048320 43 H 2.131928 8.044216 4.130808 6.555809 4.557424 44 H 2.788376 5.156168 2.700322 3.637923 2.575057 45 H 4.093895 4.587231 3.794582 2.552577 3.023261 46 H 4.244816 7.389569 6.232603 2.674065 3.059627 47 H 4.434442 8.579522 6.846441 3.908777 2.518378 48 H 3.076379 7.890698 5.746281 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317559 0.000000 38 H 4.709893 2.457950 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741757 4.290299 4.949956 2.472307 0.000000 41 H 8.230454 8.829116 10.120247 7.382035 5.480844 42 H 11.088653 12.237545 13.922633 11.609447 9.521001 43 H 9.711313 11.140030 13.116345 11.557236 9.248371 44 H 6.064022 7.097141 9.046835 8.298509 6.114106 45 H 4.854901 5.511959 7.326724 6.668230 4.602287 46 H 5.806262 6.889201 8.469994 6.394394 4.056890 47 H 5.354067 6.961439 8.863528 7.541216 5.151372 48 H 6.693216 8.111947 9.929909 8.103404 5.716838 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491633 6.394373 6.056846 4.763875 4.403374 47 H 4.895420 6.878313 5.991851 4.922464 4.823801 48 H 3.557343 5.139903 4.555417 4.423385 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937889765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000013 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 1505. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000000442 -0.000000477 2 9 0.000000120 0.000000098 -0.000000025 3 9 0.000000625 0.000000836 0.000000337 4 8 0.000000162 0.000000191 0.000000106 5 7 -0.000000202 0.000000262 0.000000500 6 7 -0.000000253 0.000000052 0.000000418 7 7 -0.000000228 0.000000421 0.000000760 8 7 -0.000000057 -0.000000205 -0.000000192 9 7 -0.000000439 -0.000000431 -0.000000105 10 6 -0.000000364 0.000000183 0.000000826 11 6 -0.000000296 0.000000071 0.000000511 12 6 -0.000000121 0.000000008 0.000000151 13 6 0.000000065 0.000000134 0.000000023 14 6 0.000000177 0.000000022 -0.000000239 15 6 0.000000356 0.000000077 -0.000000375 16 6 0.000000059 -0.000000248 -0.000000287 17 6 -0.000000131 -0.000000582 -0.000000508 18 6 -0.000000118 -0.000000397 -0.000000274 19 6 -0.000000175 -0.000000557 0.000000039 20 6 -0.000000214 -0.000000401 -0.000000278 21 6 -0.000000405 -0.000000570 -0.000000412 22 6 -0.000000594 -0.000000523 -0.000000216 23 6 -0.000000311 -0.000000432 -0.000000175 24 6 -0.000000146 -0.000000223 -0.000000333 25 6 -0.000000170 -0.000000189 -0.000000204 26 6 0.000000247 0.000000284 0.000000101 27 6 0.000000364 0.000000481 0.000000211 28 6 0.000000456 0.000000669 0.000000296 29 6 0.000000501 0.000000641 0.000000205 30 6 0.000000350 0.000000456 0.000000145 31 6 0.000000228 0.000000282 0.000000088 32 1 -0.000000369 0.000000273 0.000000853 33 1 -0.000000124 0.000000308 0.000000555 34 1 0.000000070 0.000000075 -0.000000013 35 1 0.000000116 -0.000000081 -0.000000260 36 1 -0.000000281 -0.000000690 -0.000000574 37 1 -0.000000434 -0.000000731 -0.000000368 38 1 -0.000000547 -0.000000747 -0.000000243 39 1 -0.000000021 -0.000000127 -0.000000071 40 1 0.000000042 -0.000000096 -0.000000123 41 1 0.000000355 0.000000520 0.000000214 42 1 0.000000575 0.000000775 0.000000288 43 1 0.000000342 0.000000425 0.000000114 44 1 -0.000000177 -0.000000048 0.000000161 45 1 -0.000000223 -0.000000140 0.000000098 46 1 0.000000428 0.000000144 -0.000000337 47 1 0.000000425 -0.000000025 -0.000000563 48 1 0.000000485 0.000000198 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 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 0.000000232 RMS 0.000000029 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.46D-11 DEPred=-1.62D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.86335192D-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= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 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 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.151673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928230 6.666787 2 9 0 -2.010739 10.807688 2.820766 3 9 0 2.349008 9.406354 -0.071954 4 8 0 1.087309 8.425767 4.448295 5 7 0 1.127538 11.186768 5.096723 6 7 0 2.119171 10.907663 5.972502 7 7 0 2.735348 12.581984 4.589410 8 7 0 -0.487349 7.382555 6.488941 9 7 0 3.761474 4.252751 11.999765 10 6 0 3.055892 11.767488 5.628258 11 6 0 1.517489 12.184085 4.282646 12 6 0 -0.104799 10.428547 5.106727 13 6 0 -0.056366 9.192569 4.169299 14 6 0 -1.346836 8.332256 4.367484 15 6 0 -1.354431 7.107846 3.441623 16 6 0 -1.471175 7.876920 5.798359 17 6 0 -2.190570 7.235616 8.031517 18 6 0 -0.870983 7.018640 7.765208 19 6 0 2.981976 4.723820 11.286256 20 6 0 0.123611 6.437372 8.684354 21 6 0 -0.112485 6.380330 10.061752 22 6 0 0.818378 5.817812 10.916926 23 6 0 2.013416 5.306429 10.402805 24 6 0 2.264323 5.366713 9.029866 25 6 0 1.324685 5.928409 8.182155 26 6 0 0.058720 9.653789 2.719805 27 6 0 1.168855 9.310346 1.952773 28 6 0 1.266854 9.753455 0.645386 29 6 0 0.295523 10.538319 0.050611 30 6 0 -0.817126 10.888813 0.804699 31 6 0 -0.912046 10.444215 2.109794 32 1 0 4.002413 11.814532 6.147867 33 1 0 0.888643 12.583472 3.500069 34 1 0 0.945319 8.005930 5.317355 35 1 0 -2.208103 8.961269 4.132527 36 1 0 -2.740516 7.011509 8.932593 37 1 0 -1.024868 6.794575 10.475508 38 1 0 0.629605 5.779424 11.983390 39 1 0 3.192191 4.971480 8.633068 40 1 0 1.514437 5.970858 7.116924 41 1 0 1.950848 8.701008 2.384534 42 1 0 0.412440 10.864235 -0.975666 43 1 0 -1.611960 11.500814 0.395491 44 1 0 -0.927131 11.085601 4.823358 45 1 0 -0.254333 10.104954 6.136242 46 1 0 -0.464721 6.500676 3.615406 47 1 0 -2.238558 6.494286 3.627262 48 1 0 -1.365826 7.414835 2.394498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900086 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233238 4.794381 0.000000 5 N 5.468548 3.895186 5.601526 2.836407 0.000000 6 N 5.941253 5.196113 6.232351 3.089944 1.352118 7 N 7.653006 5.366709 5.653512 4.473263 2.188389 8 N 2.551933 5.244784 7.428729 2.780661 4.360982 9 N 9.344258 12.670425 13.201556 9.032714 10.132630 10 C 7.223359 5.871454 6.210238 4.053977 2.082861 11 C 6.630917 4.059551 5.231611 3.786483 1.345149 12 C 4.113046 3.000329 5.821064 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701002 3.808548 5.598556 2.951677 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266227 17 C 1.719250 6.320124 9.538665 5.000044 5.935862 18 C 2.540900 6.332728 8.802876 4.100833 5.337432 19 C 8.190256 11.558771 12.301858 8.003242 9.138870 20 C 3.985957 7.618187 9.510004 4.777722 6.036201 21 C 4.702076 8.696939 10.858534 6.093785 7.020756 22 C 6.074453 9.922227 11.660873 6.979753 7.924395 23 C 6.760553 10.195342 11.253559 6.785583 7.969798 24 C 6.291627 9.296951 9.958363 5.633291 7.115822 25 C 4.977301 7.979782 9.015302 4.498317 6.099926 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912368 2.344316 3.604249 4.792626 4.721437 31 C 5.598896 1.358205 4.058528 3.679693 3.692294 32 H 8.002603 6.945599 6.871626 4.782270 3.124723 33 H 6.827787 3.467172 4.998610 4.269088 2.134750 34 H 4.145761 4.777142 5.742490 0.975546 3.193684 35 H 2.841847 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231735 10.616987 6.063110 6.863565 37 H 4.426092 8.698971 11.377759 6.591614 7.270181 38 H 6.772661 10.780007 12.705994 7.999393 8.770033 39 H 7.115434 9.742416 9.805941 5.820219 7.443005 40 H 4.917232 7.367413 8.011187 3.651109 5.606837 41 H 6.571765 4.508056 2.586576 2.254011 3.769989 42 H 8.859715 4.504208 2.586969 5.985059 6.122851 43 H 7.344889 2.553704 4.504946 5.759096 5.450235 44 H 4.190049 2.293866 6.125116 3.357583 2.075242 45 H 3.523590 3.817222 6.768096 2.732918 2.039728 46 H 4.200578 4.644565 5.473268 2.609306 5.166145 47 H 3.440298 4.394061 6.573439 3.932697 5.958968 48 H 4.593686 3.479809 4.883598 3.355286 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414412 6.405314 0.000000 9 N 9.127590 11.195643 7.630030 0.000000 10 C 1.317288 1.358439 5.702890 9.877511 0.000000 11 C 2.201565 1.317425 5.651708 11.291389 2.085883 12 C 2.434166 3.601575 3.366738 10.030080 3.471991 13 C 3.305457 4.411155 2.973656 10.014684 4.294754 14 C 4.606735 5.896920 2.478150 10.049324 5.724891 15 C 5.736712 6.928917 3.180164 10.371396 6.778243 16 C 4.701734 6.426042 1.299698 8.886656 5.971581 17 C 6.024727 8.043408 2.302629 7.750568 7.337498 18 C 5.222960 7.351334 1.381473 6.858664 6.522151 19 C 8.198800 10.327599 6.489940 1.156987 9.035024 20 C 5.596418 7.832367 2.467080 5.385032 6.807945 21 C 6.496075 8.747410 3.729606 4.825977 7.662633 22 C 7.214290 9.458661 4.874465 3.504820 8.268925 23 C 7.142310 9.340795 5.087481 2.591568 8.101132 24 C 6.330139 8.485260 4.253425 3.507516 7.291600 25 C 5.505156 7.692064 2.874889 4.829069 6.604113 26 C 4.049407 4.385668 4.434307 11.357784 4.680797 27 C 4.428628 4.484347 5.199635 11.543093 4.807041 28 C 5.516956 5.070737 6.545649 12.860902 5.664450 29 C 6.207326 5.543466 7.212754 13.939278 6.343551 30 C 5.943768 5.459939 6.686793 13.796028 6.248124 31 C 4.931893 4.901228 5.360135 12.569309 5.465818 32 H 2.097562 2.150169 6.317967 9.564689 1.080791 33 H 3.230396 2.144058 6.154368 12.243321 3.145152 34 H 3.197999 4.967331 1.952881 8.165273 4.324407 35 H 5.089131 6.144593 3.317532 10.940723 6.149936 36 H 6.896282 8.937478 3.344529 7.700270 8.193675 37 H 6.861453 9.070803 4.065387 5.629680 8.054706 38 H 8.040424 10.265472 5.831517 3.484193 9.062642 39 H 6.593045 8.630159 4.893830 3.489312 7.431903 40 H 5.103670 7.182335 2.528715 5.642978 6.180059 41 H 4.215587 4.531986 4.952704 10.747932 4.598496 42 H 7.154849 6.270298 8.285654 14.942877 7.170461 43 H 6.736187 6.136528 7.440089 14.699231 7.017250 44 H 3.260698 3.963287 4.084130 10.962284 4.120352 45 H 2.510911 4.179301 2.755022 9.206296 3.738938 46 H 5.626183 6.940564 3.005898 9.654603 6.647225 47 H 6.630825 7.919945 3.470585 10.541521 7.735750 48 H 6.094848 6.952460 4.187747 11.337952 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231258 4.806209 4.827134 3.916586 4.667181 18 C 6.671946 4.391130 4.280202 3.673765 4.351444 19 C 10.336868 8.958720 8.936012 8.923499 9.275035 20 C 7.371746 5.364798 5.292374 4.938437 5.488203 21 C 8.350955 6.398468 6.529383 6.144780 6.774793 22 C 9.221273 7.474594 7.595041 7.342056 7.890846 23 C 9.219786 7.666249 7.631689 7.541355 7.940123 24 C 8.340889 6.828318 6.606654 6.600964 6.881525 25 C 7.374065 5.634974 5.353976 5.240918 5.571480 26 C 3.312534 2.514833 1.525451 2.537102 2.999973 27 C 3.715943 3.580503 2.535355 3.621629 3.665331 28 C 4.381831 4.716010 3.805715 4.764997 4.657180 29 C 4.702326 5.073127 4.347236 5.118540 5.097986 30 C 4.384549 4.384826 3.844026 4.417014 4.640881 31 C 3.694736 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880842 5.917540 34 H 4.342233 2.648809 1.931196 2.502543 3.100609 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155254 5.767183 5.886481 4.952468 5.664032 37 H 8.594297 6.547984 6.815911 6.306828 7.048566 38 H 10.055321 8.333198 8.554539 8.271958 8.869210 39 H 8.587926 7.285932 6.949528 7.077626 7.224053 40 H 6.829154 5.151099 4.640618 4.617630 4.799061 41 H 3.990295 3.823665 2.730554 3.865591 3.818439 42 H 5.532900 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061327 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056031 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306993 6.776827 27 C 4.879856 7.248543 6.572462 10.556398 7.393287 28 C 6.129544 8.535117 7.920948 11.893989 8.770884 29 C 6.575779 8.987957 8.559433 12.933103 9.559751 30 C 5.868212 8.213349 7.964284 12.739833 9.098861 31 C 4.528701 6.855402 6.612107 11.493206 7.768668 32 H 6.751822 7.928912 7.026119 8.816038 7.098782 33 H 5.744781 7.656053 7.228765 11.259701 8.076919 34 H 2.467276 4.218277 3.204009 7.109711 3.804242 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903423 7.154519 6.304344 9.804178 6.939062 42 H 7.639337 10.053452 9.635282 13.952130 10.629982 43 H 6.507181 8.765592 8.657462 13.625001 9.866909 44 H 3.397387 5.168263 5.019741 9.875344 6.133300 45 H 2.561055 3.946414 3.543885 8.121141 4.481838 46 H 2.769888 4.797992 4.201689 8.595282 5.103369 47 H 2.685929 4.466468 4.389511 9.436562 5.581869 48 H 3.436698 5.699852 5.407991 10.257110 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082103 9.041508 7.941069 6.731894 27 C 8.716787 9.626873 9.388700 8.175423 7.089922 28 C 10.096955 11.008858 10.748983 9.515143 8.452054 29 C 10.847962 11.858895 11.725688 10.547450 9.403854 30 C 10.320657 11.430095 11.458561 10.375080 9.144388 31 C 8.965941 10.097701 10.184754 9.151926 7.891074 32 H 7.860116 8.297147 8.025958 7.273324 6.779012 33 H 9.084982 10.039366 10.092980 9.195258 8.148738 34 H 5.125507 6.013250 5.855761 4.742149 3.559086 35 H 6.797688 8.066535 8.396158 7.543697 6.170764 36 H 2.929152 4.245965 5.260104 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281460 9.077282 8.707455 7.441521 6.456919 42 H 11.924997 12.925360 12.764088 11.565591 10.443193 43 H 11.041031 12.202609 12.315035 11.278528 10.015374 44 H 7.088299 8.241843 8.554290 7.783686 6.553535 45 H 5.413184 6.510395 6.809706 6.096525 4.911475 46 H 6.457083 7.444787 7.323672 6.168463 4.938083 47 H 6.777598 7.933580 8.086920 7.122885 5.810677 48 H 7.837592 8.941646 8.944141 7.835873 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647904 6.481406 7.248882 7.254954 33 H 3.143347 3.631254 4.037482 4.053789 3.611999 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308632 8.323805 9.604951 10.027239 9.208452 37 H 8.336678 9.153062 10.518472 11.155157 10.503832 38 H 10.057366 10.647605 12.031182 12.851067 12.375864 39 H 8.167578 8.218637 9.506696 10.631978 10.600605 40 H 5.917580 6.159551 7.500010 8.501779 8.334666 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319369 3.650639 4.732858 5.439513 5.223027 47 H 4.010414 4.727004 5.639297 5.963908 5.412874 48 H 2.673588 3.195730 3.931862 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953890 4.925407 0.000000 35 H 2.823180 7.125533 4.807307 3.501509 0.000000 36 H 7.853494 8.734462 8.586611 5.257775 5.208230 37 H 9.127857 8.318774 9.264427 5.652925 6.806469 38 H 11.028366 9.047192 10.877909 7.035128 8.933799 39 H 9.452444 7.325301 9.465539 5.024965 8.083097 40 H 7.139334 6.424766 7.563064 2.775583 5.630852 41 H 3.363095 5.297700 4.176868 3.177368 4.518860 42 H 3.383894 8.033412 4.818169 6.932243 6.048319 43 H 2.131928 8.044218 4.130808 6.555809 4.557424 44 H 2.788375 5.156168 2.700324 3.637922 2.575058 45 H 4.093894 4.587230 3.794582 2.552576 3.023261 46 H 4.244817 7.389568 6.232601 2.674067 3.059627 47 H 4.434443 8.579521 6.846441 3.908779 2.518378 48 H 3.076380 7.890698 5.746280 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829113 10.120246 7.382039 5.480848 42 H 11.088653 12.237540 13.922629 11.609451 9.521006 43 H 9.711313 11.140023 13.116338 11.557238 9.248375 44 H 6.064025 7.097130 9.046822 8.298504 6.114107 45 H 4.854903 5.511947 7.326711 6.668224 4.602286 46 H 5.806261 6.889205 8.470000 6.394402 4.056896 47 H 5.354066 6.961443 8.863536 7.541224 5.151377 48 H 6.693216 8.111948 9.929913 8.103411 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491631 6.394373 6.056847 4.763876 4.403373 47 H 4.895418 6.878313 5.991852 4.922465 4.823800 48 H 3.557340 5.139902 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940133245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000012 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2855 2398. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000155 -0.000000399 -0.000000454 2 9 0.000000102 0.000000084 -0.000000059 3 9 0.000000621 0.000000856 0.000000352 4 8 0.000000145 0.000000198 0.000000085 5 7 -0.000000050 -0.000000003 0.000000490 6 7 -0.000000420 0.000000283 0.000000366 7 7 -0.000000079 0.000000454 0.000000702 8 7 -0.000000064 -0.000000271 -0.000000175 9 7 -0.000000396 -0.000000515 -0.000000082 10 6 -0.000000356 0.000000078 0.000000849 11 6 -0.000000473 0.000000132 0.000000678 12 6 -0.000000023 0.000000068 0.000000166 13 6 0.000000075 0.000000124 0.000000059 14 6 0.000000147 -0.000000047 -0.000000282 15 6 0.000000354 0.000000063 -0.000000395 16 6 0.000000047 -0.000000210 -0.000000294 17 6 -0.000000092 -0.000000490 -0.000000457 18 6 -0.000000112 -0.000000421 -0.000000340 19 6 -0.000000374 -0.000000413 -0.000000107 20 6 -0.000000199 -0.000000386 -0.000000293 21 6 -0.000000363 -0.000000590 -0.000000415 22 6 -0.000000560 -0.000000567 -0.000000236 23 6 -0.000000260 -0.000000470 -0.000000172 24 6 -0.000000151 -0.000000216 -0.000000254 25 6 -0.000000144 -0.000000168 -0.000000140 26 6 0.000000286 0.000000278 0.000000076 27 6 0.000000352 0.000000517 0.000000234 28 6 0.000000493 0.000000648 0.000000297 29 6 0.000000476 0.000000630 0.000000202 30 6 0.000000324 0.000000435 0.000000144 31 6 0.000000228 0.000000287 0.000000103 32 1 -0.000000373 0.000000291 0.000000838 33 1 -0.000000133 0.000000327 0.000000521 34 1 0.000000070 0.000000083 -0.000000003 35 1 0.000000113 -0.000000083 -0.000000247 36 1 -0.000000294 -0.000000682 -0.000000578 37 1 -0.000000437 -0.000000754 -0.000000352 38 1 -0.000000553 -0.000000778 -0.000000268 39 1 -0.000000043 -0.000000116 -0.000000057 40 1 0.000000060 -0.000000087 -0.000000116 41 1 0.000000370 0.000000544 0.000000229 42 1 0.000000577 0.000000770 0.000000278 43 1 0.000000331 0.000000408 0.000000106 44 1 -0.000000156 -0.000000063 0.000000156 45 1 -0.000000255 -0.000000138 0.000000087 46 1 0.000000430 0.000000144 -0.000000336 47 1 0.000000429 -0.000000023 -0.000000561 48 1 0.000000485 0.000000188 -0.000000344 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000048 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= 1.86D-11 DEPred=-1.15D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.55978506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 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D84 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D85 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D90 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D91 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00785 D92 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D93 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D94 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D95 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D109 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 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=-2.308786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973895 7.928285 6.666814 2 9 0 -2.010743 10.807674 2.820747 3 9 0 2.349022 9.406335 -0.071944 4 8 0 1.087313 8.425781 4.448306 5 7 0 1.127534 11.186792 5.096708 6 7 0 2.119174 10.907695 5.972480 7 7 0 2.735333 12.582014 4.589378 8 7 0 -0.487347 7.382566 6.488953 9 7 0 3.761456 4.252672 11.999742 10 6 0 3.055889 11.767523 5.628226 11 6 0 1.517473 12.184109 4.282624 12 6 0 -0.104800 10.428566 5.106720 13 6 0 -0.056363 9.192579 4.169304 14 6 0 -1.346833 8.332267 4.367497 15 6 0 -1.354427 7.107848 3.441647 16 6 0 -1.471170 7.876944 5.798375 17 6 0 -2.190560 7.235664 8.031541 18 6 0 -0.870978 7.018661 7.765224 19 6 0 2.981963 4.723760 11.286241 20 6 0 0.123612 6.437375 8.684362 21 6 0 -0.112507 6.380268 10.061754 22 6 0 0.818352 5.817730 10.916921 23 6 0 2.013409 5.306392 10.402799 24 6 0 2.264338 5.366740 9.029867 25 6 0 1.324704 5.928455 8.182164 26 6 0 0.058724 9.653785 2.719805 27 6 0 1.168864 9.310342 1.952780 28 6 0 1.266863 9.753437 0.645389 29 6 0 0.295528 10.538287 0.050601 30 6 0 -0.817124 10.888783 0.804683 31 6 0 -0.912045 10.444199 2.109782 32 1 0 4.002414 11.814573 6.147828 33 1 0 0.888620 12.583491 3.500051 34 1 0 0.945321 8.005946 5.317367 35 1 0 -2.208101 8.961277 4.132535 36 1 0 -2.740505 7.011572 8.932622 37 1 0 -1.024905 6.794473 10.475514 38 1 0 0.629559 5.779291 11.983379 39 1 0 3.192220 4.971542 8.633068 40 1 0 1.514475 5.970951 7.116938 41 1 0 1.950859 8.701015 2.384551 42 1 0 0.412446 10.864191 -0.975679 43 1 0 -1.611962 11.500773 0.395466 44 1 0 -0.927134 11.085613 4.823346 45 1 0 -0.254333 10.104981 6.136238 46 1 0 -0.464715 6.500682 3.615434 47 1 0 -2.238551 6.494286 3.627295 48 1 0 -1.365827 7.414825 2.394519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654320 4.233240 4.794378 0.000000 5 N 5.468530 3.895191 5.601520 2.836410 0.000000 6 N 5.941241 5.196118 6.232333 3.089942 1.352118 7 N 7.652988 5.366710 5.653503 4.473269 2.188389 8 N 2.551933 5.244791 7.428728 2.780664 4.361000 9 N 9.344261 12.670450 13.201546 9.032722 10.132692 10 C 7.223345 5.871457 6.210218 4.053978 2.082861 11 C 6.630897 4.059553 5.231612 3.786491 1.345149 12 C 4.113029 3.000336 5.821062 2.421939 1.446946 13 C 4.043265 2.871714 4.880548 1.404926 2.497714 14 C 2.845592 2.993469 5.875509 2.437282 3.847409 15 C 3.701012 3.808541 5.598563 2.951679 5.053429 16 C 1.736377 4.212671 7.168930 2.944443 4.266227 17 C 1.719250 6.320125 9.538663 5.000041 5.935858 18 C 2.540901 6.332736 8.802874 4.100834 5.337448 19 C 8.190258 11.558794 12.301849 8.003249 9.138928 20 C 3.985958 7.618200 9.509999 4.777725 6.036231 21 C 4.702076 8.696977 10.858547 6.093808 7.020830 22 C 6.074454 9.922266 11.660883 6.979774 7.924475 23 C 6.760555 10.195363 11.253551 6.785590 7.969849 24 C 6.291631 9.296949 9.958336 5.633277 7.115832 25 C 4.977305 7.979774 9.015275 4.498298 6.099920 26 C 5.268112 2.371570 3.619470 2.356630 3.023596 27 C 6.426091 3.620120 2.345527 2.648914 3.661564 28 C 7.587672 4.072628 1.343918 4.032008 4.678478 29 C 7.827867 3.614576 2.348014 4.942612 5.155190 30 C 6.912365 2.344316 3.604249 4.792625 4.721439 31 C 5.598892 1.358205 4.058528 3.679693 3.692296 32 H 8.002592 6.945601 6.871600 4.782269 3.124724 33 H 6.827764 3.467173 4.998624 4.269100 2.134751 34 H 4.145756 4.777145 5.742485 0.975546 3.193693 35 H 2.841844 2.273527 6.216357 3.353539 4.124198 36 H 2.455345 7.231733 10.616985 6.063107 6.863557 37 H 4.426092 8.699030 11.377789 6.591651 7.270283 38 H 6.772660 10.780059 12.706015 7.999423 8.770136 39 H 7.115438 9.742399 9.805896 5.820192 7.442990 40 H 4.917238 7.367382 8.011139 3.651062 5.606786 41 H 6.571765 4.508057 2.586577 2.254008 3.769980 42 H 8.859715 4.504208 2.586969 5.985057 6.122851 43 H 7.344885 2.553703 4.504947 5.759095 5.450238 44 H 4.190027 2.293874 6.125116 3.357583 2.075241 45 H 3.523569 3.817229 6.768094 2.732918 2.039729 46 H 4.200590 4.644558 5.473271 2.609306 5.166145 47 H 3.440313 4.394057 6.573448 3.932697 5.958969 48 H 4.593695 3.479801 4.883610 3.355290 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414434 6.405335 0.000000 9 N 9.127667 11.195730 7.630030 0.000000 10 C 1.317288 1.358439 5.702913 9.877602 0.000000 11 C 2.201565 1.317425 5.651726 11.291459 2.085883 12 C 2.434166 3.601574 3.366753 10.030122 3.471992 13 C 3.305455 4.411156 2.973662 10.014699 4.294753 14 C 4.606735 5.896920 2.478149 10.049322 5.724892 15 C 5.736712 6.928919 3.180152 10.371368 6.778244 16 C 4.701738 6.426043 1.299697 8.886657 5.971584 17 C 6.024729 8.043406 2.302628 7.750571 7.337499 18 C 5.222981 7.351352 1.381473 6.858665 6.522172 19 C 8.198872 10.327679 6.489941 1.156987 9.035109 20 C 5.596457 7.832405 2.467079 5.385033 6.807987 21 C 6.496165 8.747499 3.729614 4.825977 7.662729 22 C 7.214387 9.458761 4.874471 3.504821 8.269032 23 C 7.142374 9.340863 5.087482 2.591568 8.101205 24 C 6.330155 8.485278 4.253419 3.507516 7.291620 25 C 5.505153 7.692063 2.874880 4.829069 6.604113 26 C 4.049400 4.385665 4.434310 11.357794 4.680790 27 C 4.428613 4.484340 5.199636 11.543093 4.807027 28 C 5.516942 5.070730 6.545649 12.860900 5.664435 29 C 6.207318 5.543461 7.212755 13.939282 6.343541 30 C 5.943765 5.459936 6.686796 13.796040 6.248119 31 C 4.931891 4.901226 5.360140 12.569325 5.465815 32 H 2.097562 2.150169 6.317991 9.564795 1.080792 33 H 3.230396 2.144058 6.154384 12.243385 3.145153 34 H 3.198008 4.967344 1.952884 8.165281 4.324418 35 H 5.089131 6.144590 3.317533 10.940727 6.149935 36 H 6.896281 8.937471 3.344529 7.700276 8.193673 37 H 6.861570 9.070922 4.065402 5.629678 8.054831 38 H 8.040546 10.265602 5.831526 3.484194 9.062779 39 H 6.593032 8.630148 4.893820 3.489312 7.431892 40 H 5.103615 7.182284 2.528698 5.642977 6.180005 41 H 4.215567 4.531977 4.952703 10.747926 4.598477 42 H 7.154840 6.270293 8.285654 14.942878 7.170451 43 H 6.736187 6.136526 7.440092 14.699246 7.017248 44 H 3.260700 3.963285 4.084143 10.962328 4.120353 45 H 2.510917 4.179303 2.755040 9.206344 3.738942 46 H 5.626181 6.940567 3.005885 9.654568 6.647225 47 H 6.630825 7.919947 3.470568 10.541479 7.735751 48 H 6.094849 6.952464 4.187739 11.337926 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528406 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800848 2.546285 1.563563 0.000000 15 C 5.892664 3.919337 2.561359 1.535075 0.000000 16 C 5.457212 2.975925 2.527142 1.506716 2.481794 17 C 7.231252 4.806204 4.827131 3.916585 4.667182 18 C 6.671960 4.391141 4.280206 3.673765 4.351436 19 C 10.336932 8.958760 8.936026 8.923498 9.275009 20 C 7.371777 5.364820 5.292381 4.938436 5.488187 21 C 8.351032 6.398526 6.529412 6.144789 6.774774 22 C 9.221358 7.474653 7.595069 7.342062 7.890823 23 C 9.219842 7.666285 7.631702 7.541354 7.940100 24 C 8.340901 6.828321 6.606646 6.600954 6.881505 25 C 7.374061 5.634965 5.353961 5.240907 5.571464 26 C 3.312535 2.514834 1.525451 2.537103 2.999975 27 C 3.715944 3.580500 2.535355 3.621632 3.665338 28 C 4.381832 4.716008 3.805715 4.764999 4.657184 29 C 4.702329 5.073129 4.347236 5.118541 5.097986 30 C 4.384552 4.384830 3.844026 4.417014 4.640878 31 C 3.694738 3.103792 2.557415 3.121950 3.619504 32 H 3.128973 4.458041 5.221407 6.626499 7.627085 33 H 1.080455 2.865654 3.583180 4.880842 5.917545 34 H 4.342246 2.648814 1.931196 2.502541 3.100605 35 H 4.928395 2.743328 2.164446 1.092082 2.154364 36 H 8.155243 5.767175 5.886476 4.952466 5.664034 37 H 8.594402 6.548066 6.815958 6.306848 7.048551 38 H 10.055432 8.333275 8.554578 8.271969 8.869185 39 H 8.587913 7.285916 6.949506 7.077610 7.224033 40 H 6.829105 5.151054 4.640578 4.617610 4.799052 41 H 3.990294 3.823659 2.730553 3.865595 3.818449 42 H 5.532904 6.119877 5.430001 6.168892 6.061743 43 H 5.036895 5.061332 4.689296 5.087903 5.351947 44 H 2.734077 1.090068 2.183940 2.822209 4.232528 45 H 3.301205 1.089484 2.177269 2.732127 4.177779 46 H 6.056035 4.216841 2.778459 2.167587 1.091074 47 H 6.849179 4.713825 3.512336 2.172839 1.092061 48 H 5.884253 4.246041 2.832837 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607399 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228051 0.000000 21 C 4.718305 3.028493 2.501375 3.717409 1.398650 22 C 5.973423 4.403351 3.772170 2.452423 2.418872 23 C 6.320660 5.197914 4.267125 1.434582 2.793471 24 C 5.540548 4.933117 3.762762 2.453494 2.418334 25 C 4.158842 3.753474 2.486647 3.719286 1.397793 26 C 3.869798 6.254689 5.767537 10.307002 6.776832 27 C 4.879857 7.248541 6.572462 10.556398 7.393287 28 C 6.129545 8.535116 7.920948 11.893987 8.770883 29 C 6.575779 8.987956 8.559434 12.933106 9.559752 30 C 5.868212 8.213348 7.964288 12.739844 9.098866 31 C 4.528702 6.855402 6.612111 11.493220 7.768676 32 H 6.751827 7.928916 7.026144 8.816135 7.098829 33 H 5.744779 7.656044 7.228777 11.259760 8.076946 34 H 2.467274 4.218273 3.204010 7.109719 3.804245 35 H 2.119875 4.263836 4.331060 9.801470 5.703165 36 H 3.490498 1.079167 2.204086 6.596987 2.931638 37 H 4.821465 2.743429 2.723899 4.582589 2.157507 38 H 6.860574 5.068640 4.645480 2.670945 3.401848 39 H 6.182559 5.870468 4.631785 2.673000 3.401125 40 H 3.779615 4.020358 2.684839 4.592613 2.146828 41 H 4.903424 7.154517 6.304342 9.804173 6.939058 42 H 7.639337 10.053451 9.635282 13.952132 10.629983 43 H 6.507180 8.765591 8.657466 13.625015 9.866916 44 H 3.397384 5.168257 5.019751 9.875385 6.133322 45 H 2.561053 3.946407 3.543899 8.121187 4.481865 46 H 2.769888 4.797994 4.201680 8.595249 5.103349 47 H 2.685927 4.466467 4.389496 9.436523 5.581844 48 H 3.436698 5.699852 5.407985 10.257087 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040488 9.082129 9.041516 7.941056 6.731876 27 C 8.716806 9.626890 9.388700 8.175403 7.089899 28 C 10.096973 11.008874 10.748981 9.515121 8.452030 29 C 10.847986 11.858916 11.725691 10.547431 9.403832 30 C 10.320686 11.430123 11.458571 10.375067 9.144370 31 C 8.965972 10.097731 10.184766 9.151916 7.891059 32 H 7.860220 8.297266 8.026042 7.273349 6.779015 33 H 9.085052 10.039443 10.093030 9.195268 8.148733 34 H 5.125528 6.013270 5.855768 4.742137 3.559067 35 H 6.797702 8.066547 8.396162 7.543690 6.170755 36 H 2.929139 4.245958 5.260110 5.269097 4.273436 37 H 1.084082 2.132244 3.383936 3.866192 3.395601 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389182 3.866256 3.389315 2.141649 1.082832 41 H 8.281473 9.077293 8.707450 7.441497 6.456893 42 H 11.925019 12.925381 12.764089 11.565570 10.443170 43 H 11.041063 12.202640 12.315047 11.278517 10.015359 44 H 7.088358 8.241904 8.554326 7.783690 6.553527 45 H 5.413250 6.510461 6.809747 6.096533 4.911471 46 H 6.457058 7.444756 7.323643 6.168439 4.938065 47 H 6.777561 7.933538 8.086885 7.122861 5.810661 48 H 7.837578 8.941627 8.944120 7.835853 6.553251 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654471 5.647885 6.481386 7.248868 7.254946 33 H 3.143356 3.631265 4.037496 4.053803 3.612009 34 H 3.201368 3.615503 4.998449 5.879949 5.637489 35 H 2.759324 4.034485 4.986289 5.041558 4.089584 36 H 7.308629 8.323802 9.604949 10.027238 9.208450 37 H 8.336722 9.153098 10.518509 11.155200 10.503882 38 H 10.057403 10.647633 12.031210 12.851101 12.375906 39 H 8.167550 8.218601 9.506657 10.631942 10.600575 40 H 5.917538 6.159505 7.499964 8.501735 8.334626 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973027 4.903432 4.957172 4.024984 45 H 3.460289 4.489795 5.708507 6.125771 5.418170 46 H 3.319368 3.650642 4.732858 5.439509 5.223021 47 H 4.010417 4.727012 5.639304 5.963911 5.412873 48 H 2.673593 3.195743 3.931872 4.243826 3.859668 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122789 4.159047 0.000000 34 H 4.436608 4.953900 4.925421 0.000000 35 H 2.823181 7.125532 4.807302 3.501507 0.000000 36 H 7.853491 8.734463 8.586597 5.257771 5.208227 37 H 9.127908 8.318907 9.264523 5.652959 6.806495 38 H 11.028410 9.047344 10.878010 7.035156 8.933818 39 H 9.452419 7.325292 9.465527 5.024941 8.083083 40 H 7.139296 6.424713 7.563018 2.775535 5.630833 41 H 3.363095 5.297677 4.176878 3.177363 4.518864 42 H 3.383894 8.033396 4.818184 6.932240 6.048322 43 H 2.131927 8.044213 4.130816 6.555809 4.557424 44 H 2.788380 5.156170 2.700317 3.637925 2.575054 45 H 4.093898 4.587236 3.794580 2.552581 3.023259 46 H 4.244811 7.389567 6.232608 2.674060 3.059627 47 H 4.434442 8.579521 6.846445 3.908772 2.518380 48 H 3.076378 7.890699 5.746289 3.772780 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317527 0.000000 38 H 4.709880 2.457947 0.000000 39 H 6.280818 4.949932 4.294680 0.000000 40 H 4.741777 4.290300 4.949956 2.472306 0.000000 41 H 8.230452 8.829143 10.120267 7.381999 5.480800 42 H 11.088652 12.237582 13.922663 11.609413 9.520962 43 H 9.711311 11.140075 13.116383 11.557210 9.248337 44 H 6.064015 7.097215 9.046902 8.298490 6.114065 45 H 4.854893 5.512038 7.326795 6.668215 4.602245 46 H 5.806265 6.889182 8.469967 6.394379 4.056887 47 H 5.354067 6.961405 8.863488 7.541205 5.151377 48 H 6.693216 8.111939 9.929894 8.103389 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462833 5.955853 4.499718 0.000000 45 H 4.572653 7.183339 6.062001 1.771437 0.000000 46 H 3.491638 6.394368 6.056838 4.763873 4.403373 47 H 4.895429 6.878316 5.991848 4.922462 4.823799 48 H 3.557357 5.139904 4.555411 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724195 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4932088932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000072 0.000003 0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000084 -0.000000469 -0.000000501 2 9 0.000000226 0.000000076 0.000000087 3 9 0.000000583 0.000000861 0.000000389 4 8 0.000000007 0.000000207 0.000000166 5 7 -0.000000157 0.000000217 0.000000422 6 7 -0.000000353 -0.000000105 0.000000628 7 7 -0.000000422 0.000000299 0.000000889 8 7 0.000000047 -0.000000173 -0.000000200 9 7 -0.000000452 -0.000000400 -0.000000087 10 6 -0.000000423 0.000000371 0.000000517 11 6 0.000000236 0.000000416 0.000000463 12 6 -0.000000347 -0.000000147 0.000000238 13 6 0.000000254 0.000000134 -0.000000257 14 6 0.000000081 -0.000000076 -0.000000191 15 6 0.000000607 0.000000165 -0.000000355 16 6 0.000000060 -0.000000227 -0.000000378 17 6 -0.000000361 -0.000000779 -0.000000416 18 6 -0.000000182 -0.000000189 -0.000000446 19 6 -0.000000246 -0.000000515 -0.000000082 20 6 -0.000000206 -0.000000467 -0.000000153 21 6 -0.000000348 -0.000000540 -0.000000269 22 6 -0.000000138 -0.000000726 -0.000000258 23 6 -0.000000573 -0.000000282 -0.000000277 24 6 -0.000000056 -0.000000335 0.000000062 25 6 -0.000000198 -0.000000307 -0.000000187 26 6 0.000000071 0.000000367 0.000000142 27 6 0.000000338 0.000000532 0.000000126 28 6 0.000000499 0.000000635 0.000000177 29 6 0.000000502 0.000000683 0.000000337 30 6 0.000000386 0.000000442 0.000000094 31 6 0.000000204 0.000000189 0.000000141 32 1 -0.000000459 0.000000239 0.000000834 33 1 -0.000000178 0.000000212 0.000000570 34 1 0.000000029 0.000000014 0.000000085 35 1 0.000000165 -0.000000085 -0.000000344 36 1 -0.000000270 -0.000000734 -0.000000494 37 1 -0.000000510 -0.000000625 -0.000000429 38 1 -0.000000512 -0.000000711 -0.000000344 39 1 -0.000000128 -0.000000101 -0.000000042 40 1 -0.000000019 -0.000000056 -0.000000261 41 1 0.000000360 0.000000477 0.000000161 42 1 0.000000571 0.000000774 0.000000274 43 1 0.000000392 0.000000414 0.000000092 44 1 -0.000000223 0.000000042 0.000000118 45 1 -0.000000122 -0.000000133 0.000000159 46 1 0.000000352 0.000000153 -0.000000348 47 1 0.000000355 -0.000000025 -0.000000541 48 1 0.000000478 0.000000287 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 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 0.000000318 RMS 0.000000083 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.05D-11 DEPred=-2.31D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.29094074D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.29556 0.70444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10828 -0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 0.00000 1.92469 A19 1.91613 0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 -0.00000 0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 0.00000 -0.00000 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A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A77 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 -0.00000 -0.00000 -0.00000 -0.00000 2.07888 A82 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 A83 2.15123 0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 A85 3.14339 -0.00000 -0.00000 0.00000 -0.00000 3.14339 D1 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D2 3.11398 0.00000 0.00000 0.00000 0.00000 3.11398 D3 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D4 -3.11274 -0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23099 0.00000 -0.00001 0.00000 -0.00000 1.23099 D6 -0.87996 0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.908773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973896 7.928264 6.666802 2 9 0 -2.010744 10.807675 2.820753 3 9 0 2.349020 9.406351 -0.071947 4 8 0 1.087314 8.425779 4.448303 5 7 0 1.127531 11.186785 5.096715 6 7 0 2.119165 10.907689 5.972495 7 7 0 2.735332 12.582009 4.589397 8 7 0 -0.487345 7.382559 6.488946 9 7 0 3.761459 4.252693 11.999751 10 6 0 3.055881 11.767518 5.628247 11 6 0 1.517475 12.184104 4.282635 12 6 0 -0.104803 10.428559 5.106722 13 6 0 -0.056363 9.192576 4.169301 14 6 0 -1.346832 8.332259 4.367490 15 6 0 -1.354421 7.107844 3.441636 16 6 0 -1.471169 7.876932 5.798367 17 6 0 -2.190561 7.235647 8.031532 18 6 0 -0.870978 7.018653 7.765217 19 6 0 2.981965 4.723776 11.286246 20 6 0 0.123613 6.437373 8.684358 21 6 0 -0.112485 6.380318 10.061756 22 6 0 0.818374 5.817785 10.916925 23 6 0 2.013410 5.306401 10.402801 24 6 0 2.264320 5.366699 9.029862 25 6 0 1.324686 5.928409 8.182157 26 6 0 0.058723 9.653787 2.719805 27 6 0 1.168863 9.310348 1.952777 28 6 0 1.266861 9.753449 0.645388 29 6 0 0.295526 10.538301 0.050605 30 6 0 -0.817127 10.888793 0.804688 31 6 0 -0.912046 10.444203 2.109786 32 1 0 4.002403 11.814569 6.147856 33 1 0 0.888626 12.583485 3.500058 34 1 0 0.945322 8.005942 5.317363 35 1 0 -2.208100 8.961268 4.132529 36 1 0 -2.740505 7.011549 8.932611 37 1 0 -1.024866 6.794561 10.475515 38 1 0 0.629599 5.779385 11.983388 39 1 0 3.192185 4.971466 8.633062 40 1 0 1.514440 5.970868 7.116926 41 1 0 1.950859 8.701018 2.384544 42 1 0 0.412443 10.864211 -0.975674 43 1 0 -1.611965 11.500785 0.395474 44 1 0 -0.927137 11.085608 4.823348 45 1 0 -0.254337 10.104971 6.136239 46 1 0 -0.464709 6.500677 3.615423 47 1 0 -2.238546 6.494282 3.627278 48 1 0 -1.365817 7.414826 2.394509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900078 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233239 4.794380 0.000000 5 N 5.468532 3.895189 5.601522 2.836409 0.000000 6 N 5.941238 5.196116 6.232346 3.089945 1.352118 7 N 7.652989 5.366713 5.653510 4.473267 2.188389 8 N 2.551933 5.244788 7.428729 2.780663 4.360994 9 N 9.344259 12.670442 13.201555 9.032721 10.132675 10 C 7.223343 5.871457 6.210232 4.053979 2.082861 11 C 6.630900 4.059555 5.231612 3.786488 1.345149 12 C 4.113031 3.000332 5.821063 2.421939 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993469 5.875508 2.437282 3.847409 15 C 3.701011 3.808543 5.598560 2.951678 5.053428 16 C 1.736377 4.212669 7.168930 2.944442 4.266226 17 C 1.719250 6.320121 9.538665 5.000041 5.935855 18 C 2.540900 6.332730 8.802876 4.100832 5.337440 19 C 8.190256 11.558786 12.301856 8.003249 9.138912 20 C 3.985957 7.618194 9.510002 4.777724 6.036220 21 C 4.702076 8.696953 10.858536 6.093790 7.020783 22 C 6.074454 9.922244 11.660875 6.979760 7.924430 23 C 6.760553 10.195355 11.253558 6.785589 7.969833 24 C 6.291627 9.296958 9.958358 5.633294 7.115851 25 C 4.977301 7.979785 9.015296 4.498318 6.099946 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661567 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155191 30 C 6.912363 2.344316 3.604249 4.792626 4.721439 31 C 5.598890 1.358205 4.058528 3.679693 3.692296 32 H 8.002588 6.945602 6.871618 4.782271 3.124723 33 H 6.827769 3.467175 4.998615 4.269094 2.134750 34 H 4.145756 4.777143 5.742488 0.975546 3.193690 35 H 2.841845 2.273526 6.216354 3.353538 4.124199 36 H 2.455346 7.231731 10.616987 6.063107 6.863556 37 H 4.426093 8.698990 11.377764 6.591621 7.270209 38 H 6.772661 10.780027 12.705998 7.999401 8.770073 39 H 7.115434 9.742420 9.805932 5.820221 7.443033 40 H 4.917232 7.367409 8.011177 3.651106 5.606848 41 H 6.571765 4.508056 2.586576 2.254011 3.769984 42 H 8.859713 4.504208 2.586969 5.985059 6.122852 43 H 7.344884 2.553704 4.504946 5.759096 5.450238 44 H 4.190032 2.293869 6.125114 3.357583 2.075242 45 H 3.523571 3.817224 6.768095 2.732918 2.039728 46 H 4.200588 4.644561 5.473272 2.609306 5.166146 47 H 3.440313 4.394057 6.573445 3.932697 5.958969 48 H 4.593695 3.479804 4.883604 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414426 6.405327 0.000000 9 N 9.127645 11.195703 7.630030 0.000000 10 C 1.317288 1.358439 5.702904 9.877575 0.000000 11 C 2.201565 1.317425 5.651720 11.291439 2.085883 12 C 2.434166 3.601575 3.366749 10.030112 3.471991 13 C 3.305457 4.411157 2.973661 10.014696 4.294754 14 C 4.606735 5.896921 2.478150 10.049323 5.724892 15 C 5.736713 6.928919 3.180156 10.371376 6.778244 16 C 4.701734 6.426042 1.299698 8.886656 5.971581 17 C 6.024721 8.043401 2.302628 7.750568 7.337492 18 C 5.222969 7.351342 1.381473 6.858664 6.522160 19 C 8.198851 10.327654 6.489940 1.156987 9.035082 20 C 5.596441 7.832390 2.467079 5.385032 6.807970 21 C 6.496107 8.747443 3.729608 4.825977 7.662667 22 C 7.214332 9.458704 4.874466 3.504821 8.268971 23 C 7.142354 9.340841 5.087481 2.591568 8.101181 24 C 6.330177 8.485298 4.253423 3.507516 7.291641 25 C 5.505182 7.692089 2.874886 4.829069 6.604141 26 C 4.049405 4.385669 4.434309 11.357793 4.680796 27 C 4.428623 4.484346 5.199636 11.543097 4.807037 28 C 5.516952 5.070737 6.545650 12.860905 5.664446 29 C 6.207325 5.543467 7.212755 13.939284 6.343550 30 C 5.943769 5.459942 6.686795 13.796039 6.248125 31 C 4.931894 4.901230 5.360138 12.569321 5.465819 32 H 2.097562 2.150169 6.317981 9.564763 1.080791 33 H 3.230396 2.144058 6.154379 12.243367 3.145152 34 H 3.198006 4.967340 1.952882 8.165280 4.324415 35 H 5.089131 6.144593 3.317533 10.940726 6.149936 36 H 6.896273 8.937468 3.344529 7.700270 8.193665 37 H 6.861483 9.070835 4.065391 5.629680 8.054738 38 H 8.040469 10.265520 5.831520 3.484194 9.062692 39 H 6.593083 8.630197 4.893827 3.489312 7.431945 40 H 5.103687 7.182351 2.528710 5.642978 6.180078 41 H 4.215580 4.531982 4.952705 10.747933 4.598489 42 H 7.154847 6.270300 8.285655 14.942882 7.170461 43 H 6.736190 6.136532 7.440091 14.699243 7.017253 44 H 3.260698 3.963286 4.084140 10.962318 4.120352 45 H 2.510912 4.179301 2.755036 9.206332 3.738939 46 H 5.626184 6.940568 3.005888 9.654578 6.647227 47 H 6.630826 7.919947 3.470574 10.541493 7.735751 48 H 6.094848 6.952463 4.187741 11.337932 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527142 1.506716 2.481795 17 C 7.231250 4.806203 4.827131 3.916586 4.667184 18 C 6.671953 4.391136 4.280204 3.673765 4.351439 19 C 10.336914 8.958750 8.936023 8.923498 9.275016 20 C 7.371765 5.364813 5.292379 4.938437 5.488192 21 C 8.350984 6.398490 6.529392 6.144782 6.774783 22 C 9.221310 7.474621 7.595052 7.342057 7.890833 23 C 9.219825 7.666275 7.631699 7.541354 7.940107 24 C 8.340920 6.828338 6.606660 6.600960 6.881507 25 C 7.374086 5.634988 5.353979 5.240914 5.571464 26 C 3.312536 2.514833 1.525451 2.537102 2.999974 27 C 3.715944 3.580501 2.535355 3.621631 3.665335 28 C 4.381833 4.716009 3.805715 4.764998 4.657183 29 C 4.702330 5.073128 4.347236 5.118540 5.097985 30 C 4.384554 4.384828 3.844026 4.417013 4.640879 31 C 3.694740 3.103790 2.557414 3.121950 3.619504 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583177 4.880843 5.917543 34 H 4.342241 2.648813 1.931196 2.502541 3.100605 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155243 5.767175 5.886477 4.952467 5.664036 37 H 8.594326 6.548008 6.815923 6.306834 7.048561 38 H 10.055363 8.333229 8.554552 8.271962 8.869198 39 H 8.587957 7.285950 6.949532 7.077621 7.224033 40 H 6.829166 5.151105 4.640616 4.617623 4.799045 41 H 3.990295 3.823662 2.730554 3.865594 3.818445 42 H 5.532904 6.119875 5.430001 6.168892 6.061743 43 H 5.036898 5.061330 4.689296 5.087903 5.351949 44 H 2.734080 1.090068 2.183940 2.822211 4.232529 45 H 3.301205 1.089483 2.177270 2.732128 4.177779 46 H 6.056035 4.216842 2.778460 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718300 3.028497 2.501374 3.717409 1.398650 22 C 5.973419 4.403353 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540551 4.933112 3.762761 2.453494 2.418334 25 C 4.158846 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767535 10.307001 6.776831 27 C 4.879857 7.248542 6.572462 10.556401 7.393288 28 C 6.129544 8.535117 7.920948 11.893992 8.770884 29 C 6.575779 8.987956 8.559433 12.933108 9.559752 30 C 5.868211 8.213347 7.964285 12.739842 9.098864 31 C 4.528700 6.855400 6.612108 11.493217 7.768673 32 H 6.751823 7.928907 7.026130 8.816104 7.098809 33 H 5.744780 7.656045 7.228771 11.259743 8.076936 34 H 2.467273 4.218273 3.204009 7.109718 3.804244 35 H 2.119875 4.263837 4.331059 9.801469 5.703165 36 H 3.490499 1.079167 2.204085 6.596982 2.931635 37 H 4.821455 2.743439 2.723897 4.582590 2.157506 38 H 6.860569 5.068645 4.645480 2.670945 3.401848 39 H 6.182564 5.870461 4.631784 2.673000 3.401125 40 H 3.779621 4.020348 2.684837 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804179 6.939061 42 H 7.639336 10.053450 9.635282 13.952135 10.629983 43 H 6.507179 8.765589 8.657463 13.625012 9.866913 44 H 3.397386 5.168257 5.019748 9.875375 6.133316 45 H 2.561053 3.946406 3.543892 8.121175 4.481856 46 H 2.769888 4.797995 4.201683 8.595258 5.103355 47 H 2.685929 4.466472 4.389504 9.436536 5.581854 48 H 3.436698 5.699854 5.407987 10.257093 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040470 9.082113 9.041515 7.941071 6.731894 27 C 8.716792 9.626878 9.388703 8.175422 7.089919 28 C 10.096959 11.008863 10.748984 9.515141 8.452050 29 C 10.847969 11.858903 11.725692 10.547449 9.403851 30 C 10.320667 11.430106 11.458569 10.375082 9.144387 31 C 8.965951 10.097713 10.184763 9.151929 7.891074 32 H 7.860153 8.297197 8.026014 7.273370 6.779043 33 H 9.085009 10.039400 10.093014 9.195285 8.148756 34 H 5.125512 6.013256 5.855767 4.742152 3.559087 35 H 6.797694 8.066541 8.396161 7.543696 6.170761 36 H 2.929148 4.245963 5.260104 5.269085 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389182 3.866257 3.389316 2.141650 1.082832 41 H 8.281462 9.077284 8.707455 7.441518 6.456916 42 H 11.925003 12.925367 12.764091 11.565589 10.443189 43 H 11.041042 12.202622 12.315044 11.278530 10.015374 44 H 7.088323 8.241872 8.554317 7.783706 6.553549 45 H 5.413211 6.510426 6.809736 6.096549 4.911493 46 H 6.457069 7.444768 7.323651 6.168440 4.938064 47 H 6.777582 7.933560 8.086896 7.122862 5.810658 48 H 7.837584 8.941634 8.944125 7.835856 6.553252 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647898 6.481401 7.248880 7.254955 33 H 3.143352 3.631258 4.037487 4.053797 3.612006 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034483 4.986287 5.041555 4.089582 36 H 7.308629 8.323803 9.604950 10.027238 9.208449 37 H 8.336690 9.153070 10.518481 11.155169 10.503846 38 H 10.057379 10.647612 12.031190 12.851078 12.375879 39 H 8.167578 8.218633 9.506690 10.631973 10.600603 40 H 5.917574 6.159544 7.500001 8.501770 8.334659 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973026 4.903430 4.957169 4.024980 45 H 3.460288 4.489796 5.708507 6.125770 5.418167 46 H 3.319370 3.650643 4.732860 5.439512 5.223025 47 H 4.010415 4.727009 5.639301 5.963908 5.412871 48 H 2.673589 3.195736 3.931866 4.243824 3.859668 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122788 4.159047 0.000000 34 H 4.436608 4.953898 4.925415 0.000000 35 H 2.823179 7.125533 4.807306 3.501508 0.000000 36 H 7.853491 8.734453 8.586600 5.257771 5.208229 37 H 9.127872 8.318807 9.264454 5.652931 6.806478 38 H 11.028382 9.047247 10.877948 7.035135 8.933807 39 H 9.452444 7.325350 9.465566 5.024967 8.083094 40 H 7.139329 6.424788 7.563073 2.775580 5.630846 41 H 3.363095 5.297692 4.176871 3.177367 4.518863 42 H 3.383894 8.033410 4.818177 6.932242 6.048320 43 H 2.131928 8.044220 4.130815 6.555809 4.557422 44 H 2.788377 5.156168 2.700321 3.637925 2.575056 45 H 4.093895 4.587232 3.794581 2.552580 3.023260 46 H 4.244814 7.389570 6.232605 2.674062 3.059627 47 H 4.434440 8.579522 6.846443 3.908774 2.518378 48 H 3.076377 7.890699 5.746284 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317554 0.000000 38 H 4.709891 2.457950 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741760 4.290299 4.949956 2.472307 0.000000 41 H 8.230454 8.829118 10.120250 7.382034 5.480841 42 H 11.088652 12.237551 13.922640 11.609445 9.520997 43 H 9.711310 11.140039 13.116355 11.557237 9.248367 44 H 6.064017 7.097157 9.046856 8.298522 6.114112 45 H 4.854893 5.511974 7.326745 6.668247 4.602296 46 H 5.806265 6.889195 8.469983 6.394377 4.056876 47 H 5.354072 6.961432 8.863515 7.541199 5.151359 48 H 6.693219 8.111944 9.929902 8.103391 5.716827 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462834 5.955850 4.499714 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491637 6.394372 6.056843 4.763875 4.403373 47 H 4.895425 6.878313 5.991847 4.922463 4.823800 48 H 3.557348 5.139902 4.555413 4.423385 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933843846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000040 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1616 1400. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000034 -0.000000491 -0.000000428 2 9 0.000000047 0.000000129 0.000000035 3 9 0.000000592 0.000000841 0.000000368 4 8 0.000000160 0.000000190 0.000000119 5 7 -0.000000501 0.000000520 0.000000254 6 7 0.000000015 -0.000000248 0.000000732 7 7 -0.000000633 0.000000182 0.000000834 8 7 -0.000000041 -0.000000102 -0.000000572 9 7 -0.000000408 -0.000000454 -0.000000072 10 6 -0.000000258 0.000000481 0.000000638 11 6 0.000000171 0.000000289 0.000000378 12 6 -0.000000322 -0.000000129 0.000000138 13 6 0.000000090 0.000000057 0.000000076 14 6 0.000000175 0.000000043 -0.000000163 15 6 0.000000376 0.000000096 -0.000000354 16 6 0.000000105 -0.000000248 -0.000000287 17 6 -0.000000475 -0.000000517 -0.000000449 18 6 -0.000000210 -0.000000378 -0.000000278 19 6 -0.000000552 -0.000000318 -0.000000329 20 6 -0.000000166 -0.000000446 -0.000000134 21 6 -0.000000375 -0.000000650 -0.000000124 22 6 -0.000000322 -0.000000670 -0.000000367 23 6 -0.000000244 -0.000000482 -0.000000004 24 6 -0.000000103 -0.000000263 0.000000084 25 6 0.000000012 -0.000000242 -0.000000311 26 6 0.000000187 0.000000298 0.000000187 27 6 0.000000441 0.000000462 0.000000124 28 6 0.000000391 0.000000739 0.000000200 29 6 0.000000513 0.000000614 0.000000277 30 6 0.000000418 0.000000439 0.000000106 31 6 0.000000293 0.000000308 -0.000000070 32 1 -0.000000416 0.000000233 0.000000861 33 1 -0.000000089 0.000000228 0.000000662 34 1 0.000000081 0.000000084 -0.000000043 35 1 0.000000123 -0.000000093 -0.000000260 36 1 -0.000000260 -0.000000691 -0.000000565 37 1 -0.000000468 -0.000000757 -0.000000405 38 1 -0.000000578 -0.000000775 -0.000000339 39 1 -0.000000040 -0.000000058 -0.000000087 40 1 0.000000050 -0.000000032 -0.000000196 41 1 0.000000368 0.000000501 0.000000237 42 1 0.000000567 0.000000759 0.000000332 43 1 0.000000355 0.000000411 0.000000130 44 1 -0.000000163 -0.000000030 0.000000175 45 1 -0.000000209 -0.000000146 0.000000160 46 1 0.000000428 0.000000143 -0.000000340 47 1 0.000000421 -0.000000029 -0.000000566 48 1 0.000000485 0.000000203 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 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 0.000000390 RMS 0.000000078 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= -2.91D-11 DEPred=-4.91D-11 R= 5.93D-01 Trust test= 5.93D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.10818951D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54816 0.45184 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 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 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2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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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 0.000023 0.000004 NO Predicted change in Energy=-2.960388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973906 7.928244 6.666795 2 9 0 -2.010737 10.807690 2.820763 3 9 0 2.349008 9.406341 -0.071954 4 8 0 1.087309 8.425768 4.448297 5 7 0 1.127542 11.186773 5.096717 6 7 0 2.119178 10.907668 5.972492 7 7 0 2.735351 12.581986 4.589394 8 7 0 -0.487350 7.382561 6.488946 9 7 0 3.761471 4.252735 11.999760 10 6 0 3.055898 11.767492 5.628242 11 6 0 1.517490 12.184087 4.282635 12 6 0 -0.104796 10.428552 5.106726 13 6 0 -0.056365 9.192572 4.169301 14 6 0 -1.346837 8.332262 4.367490 15 6 0 -1.354436 7.107851 3.441631 16 6 0 -1.471175 7.876929 5.798365 17 6 0 -2.190570 7.235627 8.031524 18 6 0 -0.870984 7.018646 7.765214 19 6 0 2.981974 4.723809 11.286253 20 6 0 0.123610 6.437374 8.684357 21 6 0 -0.112503 6.380291 10.061751 22 6 0 0.818360 5.817768 10.916924 23 6 0 2.013415 5.306422 10.402805 24 6 0 2.264339 5.366747 9.029871 25 6 0 1.324701 5.928446 8.182162 26 6 0 0.058721 9.653787 2.719805 27 6 0 1.168855 9.310341 1.952774 28 6 0 1.266854 9.753446 0.645386 29 6 0 0.295523 10.538309 0.050608 30 6 0 -0.817124 10.888806 0.804695 31 6 0 -0.912044 10.444213 2.109792 32 1 0 4.002422 11.814537 6.147848 33 1 0 0.888642 12.583473 3.500060 34 1 0 0.945318 8.005932 5.317358 35 1 0 -2.208103 8.961277 4.132533 36 1 0 -2.740516 7.011523 8.932600 37 1 0 -1.024899 6.794505 10.475507 38 1 0 0.629573 5.779348 11.983383 39 1 0 3.192219 4.971543 8.633075 40 1 0 1.514467 5.970926 7.116934 41 1 0 1.950848 8.701004 2.384537 42 1 0 0.412440 10.864221 -0.975670 43 1 0 -1.611959 11.500806 0.395486 44 1 0 -0.927129 11.085606 4.823358 45 1 0 -0.254328 10.104961 6.136242 46 1 0 -0.464726 6.500680 3.615413 47 1 0 -2.238563 6.494291 3.627274 48 1 0 -1.365835 7.414837 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794379 0.000000 5 N 5.468549 3.895185 5.601524 2.836409 0.000000 6 N 5.941257 5.196114 6.232345 3.089943 1.352118 7 N 7.653007 5.366706 5.653507 4.473264 2.188389 8 N 2.551933 5.244787 7.428729 2.780662 4.360987 9 N 9.344260 12.670431 13.201552 9.032715 10.132644 10 C 7.223362 5.871453 6.210230 4.053977 2.082861 11 C 6.630917 4.059548 5.231609 3.786484 1.345149 12 C 4.113046 3.000331 5.821064 2.421939 1.446947 13 C 4.043272 2.871713 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701001 3.808546 5.598556 2.951678 5.053428 16 C 1.736377 4.212672 7.168929 2.944443 4.266228 17 C 1.719250 6.320127 9.538664 5.000044 5.935867 18 C 2.540901 6.332732 8.802876 4.100834 5.337440 19 C 8.190257 11.558776 12.301854 8.003243 9.138883 20 C 3.985958 7.618192 9.510003 4.777723 6.036210 21 C 4.702076 8.696958 10.858545 6.093800 7.020794 22 C 6.074454 9.922244 11.660882 6.979765 7.924431 23 C 6.760554 10.195348 11.253556 6.785585 7.969810 24 C 6.291630 9.296944 9.958348 5.633279 7.115807 25 C 4.977304 7.979773 9.015286 4.498302 6.099905 26 C 5.268116 2.371569 3.619470 2.356631 3.023596 27 C 6.426092 3.620120 2.345527 2.648916 3.661568 28 C 7.587672 4.072628 1.343918 4.032009 4.678481 29 C 7.827869 3.614576 2.348014 4.942613 5.155190 30 C 6.912369 2.344316 3.604249 4.792625 4.721436 31 C 5.598897 1.358205 4.058528 3.679693 3.692293 32 H 8.002608 6.945597 6.871616 4.782270 3.124724 33 H 6.827785 3.467168 4.998612 4.269090 2.134750 34 H 4.145761 4.777143 5.742488 0.975546 3.193687 35 H 2.841846 2.273530 6.216354 3.353538 4.124198 36 H 2.455346 7.231737 10.616986 6.063111 6.863569 37 H 4.426092 8.699003 11.377780 6.591639 7.270241 38 H 6.772661 10.780031 12.706010 7.999412 8.770085 39 H 7.115437 9.742399 9.805915 5.820196 7.442970 40 H 4.917237 7.367391 8.011158 3.651074 5.606786 41 H 6.571765 4.508057 2.586576 2.254010 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344890 2.553704 4.504946 5.759096 5.450234 44 H 4.190047 2.293868 6.125118 3.357583 2.075242 45 H 3.523591 3.817225 6.768096 2.732917 2.039728 46 H 4.200578 4.644562 5.473266 2.609305 5.166145 47 H 3.440296 4.394061 6.573441 3.932697 5.958969 48 H 4.593685 3.479806 4.883601 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414419 6.405319 0.000000 9 N 9.127608 11.195663 7.630030 0.000000 10 C 1.317289 1.358439 5.702897 9.877532 0.000000 11 C 2.201565 1.317425 5.651712 11.291404 2.085883 12 C 2.434166 3.601575 3.366741 10.030088 3.471992 13 C 3.305456 4.411154 2.973658 10.014687 4.294753 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736712 6.928916 3.180162 10.371392 6.778243 16 C 4.701737 6.426043 1.299697 8.886657 5.971584 17 C 6.024735 8.043414 2.302628 7.750570 7.337506 18 C 5.222970 7.351342 1.381473 6.858665 6.522161 19 C 8.198816 10.327618 6.489941 1.156987 9.035044 20 C 5.596431 7.832380 2.467080 5.385032 6.807960 21 C 6.496121 8.747456 3.729611 4.825976 7.662683 22 C 7.214334 9.458706 4.874468 3.504820 8.268975 23 C 7.142326 9.340812 5.087482 2.591568 8.101151 24 C 6.330122 8.485244 4.253422 3.507516 7.291583 25 C 5.505133 7.692042 2.874884 4.829069 6.604090 26 C 4.049404 4.385665 4.434307 11.357785 4.680793 27 C 4.428623 4.484343 5.199635 11.543092 4.807036 28 C 5.516951 5.070732 6.545649 12.860900 5.664444 29 C 6.207322 5.543460 7.212754 13.939278 6.343545 30 C 5.943766 5.459934 6.686794 13.796030 6.248119 31 C 4.931891 4.901223 5.360137 12.569312 5.465815 32 H 2.097562 2.150169 6.317975 9.564715 1.080791 33 H 3.230396 2.144058 6.154371 12.243335 3.145152 34 H 3.198002 4.967334 1.952882 8.165274 4.324411 35 H 5.089131 6.144591 3.317532 10.940724 6.149935 36 H 6.896290 8.937484 3.344529 7.700274 8.193683 37 H 6.861522 9.070874 4.065396 5.629678 8.054780 38 H 8.040485 10.265537 5.831522 3.484193 9.062711 39 H 6.593004 8.630117 4.893825 3.489312 7.431859 40 H 5.103612 7.182279 2.528706 5.642977 6.180000 41 H 4.215581 4.531982 4.952704 10.747929 4.598490 42 H 7.154844 6.270292 8.285654 14.942876 7.170455 43 H 6.736185 6.136523 7.440090 14.699233 7.017246 44 H 3.260699 3.963287 4.084132 10.962292 4.120353 45 H 2.510913 4.179302 2.755025 9.206304 3.738939 46 H 5.626182 6.940563 3.005897 9.654599 6.647224 47 H 6.630825 7.919944 3.470581 10.541513 7.735750 48 H 6.094849 6.952459 4.187747 11.337949 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800846 2.546285 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231261 4.806212 4.827135 3.916585 4.667179 18 C 6.671952 4.391135 4.280204 3.673766 4.351442 19 C 10.336882 8.958728 8.936015 8.923499 9.275031 20 C 7.371755 5.364804 5.292376 4.938438 5.488200 21 C 8.350995 6.398497 6.529399 6.144786 6.774787 22 C 9.221312 7.474620 7.595055 7.342060 7.890840 23 C 9.219799 7.666257 7.631692 7.541355 7.940120 24 C 8.340873 6.828304 6.606644 6.600960 6.881526 25 C 7.374044 5.634956 5.353963 5.240914 5.571482 26 C 3.312531 2.514834 1.525451 2.537102 2.999973 27 C 3.715941 3.580502 2.535355 3.621629 3.665332 28 C 4.381828 4.716010 3.805715 4.764997 4.657180 29 C 4.702323 5.073128 4.347236 5.118540 5.097984 30 C 4.384546 4.384827 3.844026 4.417014 4.640879 31 C 3.694733 3.103789 2.557415 3.121951 3.619505 32 H 3.128973 4.458041 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880840 5.917538 34 H 4.342235 2.648810 1.931196 2.502542 3.100609 35 H 4.928396 2.743328 2.164446 1.092082 2.154363 36 H 8.155257 5.767185 5.886481 4.952467 5.664030 37 H 8.594359 6.548031 6.815939 6.306840 7.048560 38 H 10.055377 8.333235 8.554560 8.271965 8.869202 39 H 8.587889 7.285904 6.949508 7.077619 7.224056 40 H 6.829102 5.151057 4.640589 4.617621 4.799069 41 H 3.990293 3.823664 2.730554 3.865592 3.818441 42 H 5.532897 6.119876 5.430001 6.168892 6.061742 43 H 5.036889 5.061329 4.689296 5.087905 5.351951 44 H 2.734082 1.090068 2.183941 2.822210 4.232528 45 H 3.301206 1.089484 2.177269 2.732128 4.177779 46 H 6.056029 4.216841 2.778459 2.167587 1.091073 47 H 6.849176 4.713825 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607398 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718302 3.028496 2.501375 3.717409 1.398650 22 C 5.973421 4.403353 3.772170 2.452423 2.418872 23 C 6.320660 5.197913 4.267125 1.434582 2.793470 24 C 5.540551 4.933115 3.762762 2.453494 2.418334 25 C 4.158845 3.753471 2.486647 3.719286 1.397793 26 C 3.869798 6.254691 5.767535 10.306994 6.776829 27 C 4.879856 7.248543 6.572463 10.556397 7.393287 28 C 6.129544 8.535117 7.920949 11.893988 8.770884 29 C 6.575779 8.987958 8.559434 12.933103 9.559752 30 C 5.868213 8.213350 7.964286 12.739835 9.098863 31 C 4.528702 6.855404 6.612109 11.493209 7.768671 32 H 6.751826 7.928922 7.026131 8.816062 7.098799 33 H 5.744780 7.656055 7.228770 11.259714 8.076927 34 H 2.467275 4.218277 3.204011 7.109713 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596985 2.931636 37 H 4.821459 2.743435 2.723898 4.582589 2.157506 38 H 6.860571 5.068644 4.645480 2.670945 3.401848 39 H 6.182563 5.870465 4.631785 2.673000 3.401125 40 H 3.779620 4.020354 2.684839 4.592613 2.146828 41 H 4.903423 7.154519 6.304343 9.804176 6.939061 42 H 7.639337 10.053452 9.635283 13.952130 10.629983 43 H 6.507181 8.765593 8.657465 13.625004 9.866911 44 H 3.397386 5.168264 5.019744 9.875351 6.133305 45 H 2.561056 3.946417 3.543890 8.121149 4.481844 46 H 2.769888 4.797992 4.201688 8.595278 5.103366 47 H 2.685927 4.466464 4.389506 9.436555 5.581863 48 H 3.436698 5.699850 5.407990 10.257108 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384571 0.000000 26 C 8.040477 9.082117 9.041510 7.941057 6.731880 27 C 8.716799 9.626884 9.388699 8.175409 7.089907 28 C 10.096967 11.008869 10.748982 9.515130 8.452039 29 C 10.847976 11.858907 11.725689 10.547438 9.403840 30 C 10.320673 11.430109 11.458564 10.375069 9.144376 31 C 8.965957 10.097715 10.184757 9.151916 7.891062 32 H 7.860170 8.297202 8.025981 7.273306 6.778988 33 H 9.085018 10.039401 10.092991 9.195243 8.148718 34 H 5.125521 6.013262 5.855763 4.742137 3.559071 35 H 6.797695 8.066541 8.396159 7.543693 6.170759 36 H 2.929145 4.245962 5.260108 5.269091 4.273430 37 H 1.084082 2.132245 3.383937 3.866192 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401068 2.152596 1.083787 2.146302 40 H 3.389183 3.866256 3.389316 2.141650 1.082832 41 H 8.281470 9.077291 8.707453 7.441506 6.456903 42 H 11.925010 12.925372 12.764088 11.565578 10.443179 43 H 11.041048 12.202624 12.315038 11.278518 10.015363 44 H 7.088326 8.241868 8.554297 7.783673 6.553518 45 H 5.413216 6.510422 6.809713 6.096511 4.911456 46 H 6.457077 7.444779 7.323669 6.168465 4.938087 47 H 6.777582 7.933565 8.086913 7.122888 5.810683 48 H 7.837589 8.941642 8.944139 7.835874 6.553268 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654475 5.647897 6.481397 7.248875 7.254948 33 H 3.143346 3.631254 4.037482 4.053789 3.611997 34 H 3.201368 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041556 4.089584 36 H 7.308632 8.323805 9.604951 10.027240 9.208453 37 H 8.336705 9.153086 10.518496 11.155183 10.503860 38 H 10.057387 10.647622 12.031200 12.851086 12.375886 39 H 8.167557 8.218613 9.506672 10.631955 10.600584 40 H 5.917551 6.159521 7.499981 8.501752 8.334641 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957172 4.024981 45 H 3.460289 4.489797 5.708508 6.125771 5.418168 46 H 3.319367 3.650637 4.732855 5.439509 5.223023 47 H 4.010415 4.727006 5.639299 5.963909 5.412874 48 H 2.673589 3.195734 3.931865 4.243824 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506586 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953893 4.925410 0.000000 35 H 2.823181 7.125532 4.807303 3.501508 0.000000 36 H 7.853495 8.734472 8.586612 5.257775 5.208229 37 H 9.127886 8.318853 9.264484 5.652948 6.806482 38 H 11.028389 9.047269 10.877960 7.035145 8.933808 39 H 9.452424 7.325254 9.465505 5.024944 8.083090 40 H 7.139309 6.424705 7.563017 2.775547 5.630842 41 H 3.363095 5.297693 4.176869 3.177366 4.518861 42 H 3.383894 8.033404 4.818170 6.932242 6.048321 43 H 2.131928 8.044213 4.130805 6.555809 4.557425 44 H 2.788378 5.156169 2.700323 3.637923 2.575055 45 H 4.093896 4.587232 3.794583 2.552576 3.023260 46 H 4.244813 7.389568 6.232599 2.674066 3.059627 47 H 4.434443 8.579521 6.846439 3.908777 2.518379 48 H 3.076379 7.890698 5.746279 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317542 0.000000 38 H 4.709887 2.457948 0.000000 39 H 6.280811 4.949932 4.294679 0.000000 40 H 4.741768 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829135 10.120262 7.382013 5.480816 42 H 11.088653 12.237565 13.922648 11.609427 9.520979 43 H 9.711314 11.140051 13.116360 11.557218 9.248351 44 H 6.064025 7.097176 9.046859 8.298478 6.114069 45 H 4.854906 5.511999 7.326750 6.668197 4.602243 46 H 5.806261 6.889196 8.469991 6.394407 4.056908 47 H 5.354061 6.961423 8.863516 7.541233 5.151395 48 H 6.693213 8.111945 9.929908 8.103413 5.716849 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955852 4.499715 0.000000 45 H 4.572656 7.183338 6.061998 1.771437 0.000000 46 H 3.491630 6.394369 6.056842 4.763874 4.403373 47 H 4.895420 6.878313 5.991851 4.922463 4.823800 48 H 3.557346 5.139902 4.555415 4.423385 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938344486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000001 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3136 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2444 2176. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000042 -0.000000439 -0.000000546 2 9 0.000000178 0.000000059 -0.000000028 3 9 0.000000572 0.000000864 0.000000374 4 8 0.000000055 0.000000219 0.000000065 5 7 0.000000050 -0.000000300 0.000000296 6 7 -0.000000537 0.000000435 0.000000605 7 7 -0.000000152 0.000000302 0.000000716 8 7 0.000000127 -0.000000258 0.000000034 9 7 -0.000000357 -0.000000473 -0.000000045 10 6 -0.000000366 0.000000051 0.000000631 11 6 -0.000000250 0.000000584 0.000000830 12 6 -0.000000127 0.000000005 0.000000207 13 6 0.000000211 0.000000189 -0.000000040 14 6 0.000000072 -0.000000182 -0.000000259 15 6 0.000000485 0.000000064 -0.000000418 16 6 -0.000000172 -0.000000098 -0.000000363 17 6 -0.000000026 -0.000000552 -0.000000452 18 6 -0.000000144 -0.000000421 -0.000000372 19 6 -0.000000392 -0.000000465 -0.000000113 20 6 -0.000000216 -0.000000385 -0.000000401 21 6 -0.000000379 -0.000000515 -0.000000379 22 6 -0.000000318 -0.000000630 -0.000000193 23 6 -0.000000364 -0.000000369 -0.000000309 24 6 -0.000000155 -0.000000244 -0.000000140 25 6 -0.000000154 -0.000000274 -0.000000087 26 6 0.000000222 0.000000316 0.000000052 27 6 0.000000273 0.000000545 0.000000247 28 6 0.000000629 0.000000568 0.000000237 29 6 0.000000436 0.000000674 0.000000249 30 6 0.000000298 0.000000469 0.000000139 31 6 0.000000199 0.000000230 0.000000203 32 1 -0.000000399 0.000000263 0.000000847 33 1 -0.000000200 0.000000278 0.000000490 34 1 0.000000035 0.000000054 0.000000079 35 1 0.000000147 -0.000000087 -0.000000279 36 1 -0.000000299 -0.000000736 -0.000000534 37 1 -0.000000496 -0.000000683 -0.000000384 38 1 -0.000000546 -0.000000727 -0.000000295 39 1 -0.000000120 -0.000000128 -0.000000054 40 1 -0.000000004 -0.000000111 -0.000000163 41 1 0.000000372 0.000000519 0.000000204 42 1 0.000000589 0.000000786 0.000000243 43 1 0.000000356 0.000000423 0.000000090 44 1 -0.000000125 -0.000000036 0.000000137 45 1 -0.000000210 -0.000000133 0.000000088 46 1 0.000000374 0.000000145 -0.000000353 47 1 0.000000389 -0.000000024 -0.000000553 48 1 0.000000481 0.000000230 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 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 0.000000219 RMS 0.000000062 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 3.87D-11 DEPred=-2.96D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.59873273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.52225 0.47775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84351 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57677 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.345335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973903 7.928250 6.666796 2 9 0 -2.010740 10.807685 2.820760 3 9 0 2.349011 9.406346 -0.071953 4 8 0 1.087311 8.425771 4.448298 5 7 0 1.127538 11.186776 5.096717 6 7 0 2.119173 10.907674 5.972494 7 7 0 2.735344 12.581993 4.589397 8 7 0 -0.487348 7.382559 6.488945 9 7 0 3.761467 4.252724 11.999758 10 6 0 3.055892 11.767500 5.628246 11 6 0 1.517485 12.184093 4.282637 12 6 0 -0.104799 10.428553 5.106725 13 6 0 -0.056364 9.192572 4.169300 14 6 0 -1.346835 8.332260 4.367489 15 6 0 -1.354430 7.107847 3.441631 16 6 0 -1.471172 7.876929 5.798364 17 6 0 -2.190567 7.235633 8.031526 18 6 0 -0.870981 7.018648 7.765214 19 6 0 2.981971 4.723800 11.286251 20 6 0 0.123611 6.437373 8.684357 21 6 0 -0.112496 6.380304 10.061753 22 6 0 0.818366 5.817778 10.916925 23 6 0 2.013413 5.306416 10.402804 24 6 0 2.264331 5.366728 9.029868 25 6 0 1.324694 5.928430 8.182160 26 6 0 0.058722 9.653787 2.719805 27 6 0 1.168857 9.310344 1.952774 28 6 0 1.266856 9.753448 0.645386 29 6 0 0.295523 10.538308 0.050607 30 6 0 -0.817126 10.888803 0.804694 31 6 0 -0.912045 10.444210 2.109790 32 1 0 4.002415 11.814546 6.147853 33 1 0 0.888637 12.583477 3.500062 34 1 0 0.945320 8.005934 5.317358 35 1 0 -2.208102 8.961272 4.132530 36 1 0 -2.740512 7.011532 8.932603 37 1 0 -1.024885 6.794531 10.475510 38 1 0 0.629584 5.779369 11.983386 39 1 0 3.192205 4.971511 8.633071 40 1 0 1.514455 5.970899 7.116931 41 1 0 1.950851 8.701009 2.384538 42 1 0 0.412440 10.864220 -0.975671 43 1 0 -1.611962 11.500801 0.395483 44 1 0 -0.927132 11.085605 4.823355 45 1 0 -0.254331 10.104963 6.136241 46 1 0 -0.464719 6.500678 3.615415 47 1 0 -2.238556 6.494287 3.627273 48 1 0 -1.365827 7.414832 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794380 0.000000 5 N 5.468542 3.895186 5.601524 2.836409 0.000000 6 N 5.941249 5.196114 6.232347 3.089944 1.352118 7 N 7.653000 5.366709 5.653510 4.473265 2.188389 8 N 2.551933 5.244787 7.428729 2.780662 4.360988 9 N 9.344259 12.670433 13.201555 9.032717 10.132652 10 C 7.223354 5.871454 6.210233 4.053978 2.082861 11 C 6.630910 4.059551 5.231612 3.786486 1.345149 12 C 4.113040 3.000331 5.821064 2.421939 1.446947 13 C 4.043269 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875507 2.437282 3.847409 15 C 3.701005 3.808546 5.598558 2.951678 5.053428 16 C 1.736377 4.212670 7.168929 2.944443 4.266227 17 C 1.719250 6.320124 9.538665 5.000043 5.935861 18 C 2.540901 6.332730 8.802876 4.100834 5.337438 19 C 8.190256 11.558778 12.301857 8.003245 9.138890 20 C 3.985958 7.618192 9.510004 4.777723 6.036212 21 C 4.702076 8.696953 10.858542 6.093796 7.020786 22 C 6.074453 9.922242 11.660880 6.979763 7.924426 23 C 6.760554 10.195349 11.253558 6.785586 7.969816 24 C 6.291629 9.296949 9.958354 5.633285 7.115823 25 C 4.977303 7.979778 9.015292 4.498309 6.099921 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678482 29 C 7.827867 3.614576 2.348014 4.942613 5.155190 30 C 6.912366 2.344316 3.604249 4.792626 4.721438 31 C 5.598894 1.358205 4.058528 3.679693 3.692294 32 H 8.002599 6.945599 6.871619 4.782270 3.124724 33 H 6.827778 3.467171 4.998614 4.269092 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193687 35 H 2.841846 2.273528 6.216353 3.353538 4.124199 36 H 2.455346 7.231733 10.616987 6.063109 6.863563 37 H 4.426092 8.698994 11.377773 6.591631 7.270224 38 H 6.772661 10.780026 12.706005 7.999406 8.770075 39 H 7.115436 9.742408 9.805925 5.820207 7.442994 40 H 4.917235 7.367399 8.011169 3.651089 5.606812 41 H 6.571765 4.508057 2.586576 2.254011 3.769987 42 H 8.859714 4.504208 2.586969 5.985058 6.122851 43 H 7.344887 2.553704 4.504946 5.759096 5.450236 44 H 4.190040 2.293868 6.125117 3.357583 2.075242 45 H 3.523583 3.817224 6.768096 2.732917 2.039728 46 H 4.200582 4.644563 5.473269 2.609306 5.166145 47 H 3.440303 4.394060 6.573441 3.932697 5.958969 48 H 4.593689 3.479807 4.883601 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405321 0.000000 9 N 9.127617 11.195673 7.630030 0.000000 10 C 1.317289 1.358439 5.702899 9.877543 0.000000 11 C 2.201565 1.317425 5.651714 11.291414 2.085883 12 C 2.434166 3.601575 3.366743 10.030094 3.471992 13 C 3.305457 4.411155 2.973659 10.014690 4.294754 14 C 4.606736 5.896920 2.478150 10.049324 5.724892 15 C 5.736713 6.928917 3.180160 10.371387 6.778244 16 C 4.701736 6.426042 1.299697 8.886656 5.971582 17 C 6.024728 8.043408 2.302628 7.750569 7.337499 18 C 5.222968 7.351341 1.381473 6.858664 6.522159 19 C 8.198825 10.327627 6.489940 1.156987 9.035054 20 C 5.596432 7.832381 2.467080 5.385032 6.807961 21 C 6.496111 8.747446 3.729609 4.825976 7.662672 22 C 7.214328 9.458700 4.874467 3.504820 8.268967 23 C 7.142333 9.340819 5.087481 2.591568 8.101158 24 C 6.330141 8.485263 4.253422 3.507516 7.291604 25 C 5.505151 7.692059 2.874885 4.829069 6.604109 26 C 4.049405 4.385667 4.434308 11.357788 4.680795 27 C 4.428624 4.484345 5.199636 11.543094 4.807037 28 C 5.516953 5.070735 6.545649 12.860903 5.664446 29 C 6.207324 5.543464 7.212755 13.939280 6.343548 30 C 5.943767 5.459938 6.686794 13.796033 6.248122 31 C 4.931893 4.901226 5.360137 12.569315 5.465817 32 H 2.097562 2.150169 6.317976 9.564727 1.080791 33 H 3.230396 2.144058 6.154373 12.243343 3.145152 34 H 3.198003 4.967336 1.952882 8.165276 4.324412 35 H 5.089131 6.144592 3.317532 10.940725 6.149936 36 H 6.896282 8.937476 3.344529 7.700272 8.193674 37 H 6.861501 9.070853 4.065393 5.629679 8.054758 38 H 8.040473 10.265524 5.831521 3.484193 9.062697 39 H 6.593034 8.630148 4.893826 3.489312 7.431892 40 H 5.103643 7.182309 2.528708 5.642977 6.180032 41 H 4.215582 4.531983 4.952705 10.747932 4.598491 42 H 7.154847 6.270297 8.285655 14.942879 7.170458 43 H 6.736187 6.136527 7.440090 14.699236 7.017249 44 H 3.260698 3.963287 4.084134 10.962298 4.120353 45 H 2.510912 4.179302 2.755028 9.206311 3.738939 46 H 5.626183 6.940565 3.005894 9.654592 6.647225 47 H 6.630826 7.919945 3.470580 10.541508 7.735751 48 H 6.094848 6.952461 4.187745 11.337943 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546285 1.563563 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527143 1.506716 2.481795 17 C 7.231256 4.806207 4.827133 3.916586 4.667182 18 C 6.671951 4.391134 4.280204 3.673765 4.351442 19 C 10.336890 8.958734 8.936017 8.923499 9.275027 20 C 7.371757 5.364806 5.292377 4.938437 5.488198 21 C 8.350987 6.398491 6.529395 6.144784 6.774786 22 C 9.221306 7.474617 7.595052 7.342059 7.890838 23 C 9.219806 7.666261 7.631694 7.541355 7.940116 24 C 8.340890 6.828316 6.606650 6.600961 6.881520 25 C 7.374060 5.634968 5.353970 5.240914 5.571476 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715943 3.580502 2.535355 3.621630 3.665333 28 C 4.381831 4.716009 3.805715 4.764998 4.657181 29 C 4.702327 5.073128 4.347236 5.118540 5.097985 30 C 4.384549 4.384827 3.844026 4.417014 4.640880 31 C 3.694736 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626499 7.627086 33 H 1.080455 2.865655 3.583175 4.880841 5.917541 34 H 4.342238 2.648811 1.931196 2.502542 3.100607 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155250 5.767180 5.886479 4.952467 5.664033 37 H 8.594341 6.548017 6.815931 6.306836 7.048561 38 H 10.055366 8.333229 8.554555 8.271963 8.869202 39 H 8.587916 7.285922 6.949518 7.077620 7.224048 40 H 6.829129 5.151077 4.640601 4.617623 4.799060 41 H 3.990295 3.823664 2.730554 3.865592 3.818442 42 H 5.532901 6.119876 5.430001 6.168892 6.061743 43 H 5.036893 5.061329 4.689296 5.087904 5.351951 44 H 2.734081 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089484 2.177269 2.732128 4.177779 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028496 2.501374 3.717409 1.398650 22 C 5.973420 4.403353 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933114 3.762761 2.453493 2.418334 25 C 4.158846 3.753469 2.486646 3.719286 1.397793 26 C 3.869798 6.254690 5.767535 10.306996 6.776829 27 C 4.879857 7.248543 6.572463 10.556399 7.393288 28 C 6.129544 8.535117 7.920949 11.893990 8.770885 29 C 6.575779 8.987957 8.559433 12.933105 9.559752 30 C 5.868212 8.213348 7.964286 12.739837 9.098863 31 C 4.528701 6.855402 6.612108 11.493211 7.768671 32 H 6.751824 7.928914 7.026129 8.816072 7.098800 33 H 5.744780 7.656050 7.228770 11.259722 8.076929 34 H 2.467275 4.218276 3.204010 7.109714 3.804244 35 H 2.119875 4.263836 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596984 2.931635 37 H 4.821457 2.743436 2.723898 4.582589 2.157506 38 H 6.860570 5.068644 4.645480 2.670945 3.401848 39 H 6.182564 5.870463 4.631784 2.673000 3.401125 40 H 3.779621 4.020351 2.684838 4.592613 2.146828 41 H 4.903424 7.154519 6.304344 9.804178 6.939062 42 H 7.639336 10.053451 9.635282 13.952132 10.629983 43 H 6.507180 8.765591 8.657464 13.625006 9.866911 44 H 3.397386 5.168260 5.019744 9.875357 6.133307 45 H 2.561054 3.946412 3.543889 8.121156 4.481847 46 H 2.769888 4.797993 4.201686 8.595272 5.103363 47 H 2.685929 4.466468 4.389507 9.436550 5.581861 48 H 3.436698 5.699852 5.407989 10.257103 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040473 9.082114 9.041512 7.941064 6.731887 27 C 8.716796 9.626882 9.388701 8.175416 7.089913 28 C 10.096964 11.008867 10.748984 9.515136 8.452045 29 C 10.847973 11.858905 11.725690 10.547444 9.403846 30 C 10.320669 11.430107 11.458565 10.375075 9.144381 31 C 8.965953 10.097713 10.184759 9.151921 7.891067 32 H 7.860158 8.297194 8.025988 7.273328 6.779008 33 H 9.085011 10.039396 10.092997 9.195258 8.148733 34 H 5.125517 6.013259 5.855765 4.742144 3.559078 35 H 6.797694 8.066540 8.396159 7.543694 6.170760 36 H 2.929146 4.245962 5.260106 5.269089 4.273427 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389182 3.866257 3.389316 2.141650 1.082832 41 H 8.281467 9.077288 8.707455 7.441513 6.456910 42 H 11.925007 12.925370 12.764090 11.565584 10.443184 43 H 11.041044 12.202621 12.315040 11.278524 10.015368 44 H 7.088321 8.241866 8.554302 7.783684 6.553529 45 H 5.413210 6.510420 6.809719 6.096524 4.911469 46 H 6.457075 7.444776 7.323663 6.168456 4.938079 47 H 6.777585 7.933565 8.086909 7.122879 5.810675 48 H 7.837588 8.941640 8.944134 7.835868 6.553262 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481400 7.248878 7.254951 33 H 3.143349 3.631257 4.037485 4.053793 3.612002 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041555 4.089583 36 H 7.308631 8.323804 9.604950 10.027239 9.208450 37 H 8.336697 9.153078 10.518489 11.155176 10.503852 38 H 10.057382 10.647618 12.031195 12.851082 12.375881 39 H 8.167567 8.218623 9.506682 10.631965 10.600593 40 H 5.917562 6.159533 7.499992 8.501761 8.334650 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957171 4.024981 45 H 3.460288 4.489797 5.708508 6.125771 5.418167 46 H 3.319369 3.650640 4.732858 5.439512 5.223025 47 H 4.010415 4.727006 5.639299 5.963908 5.412873 48 H 2.673589 3.195734 3.931864 4.243824 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953894 4.925412 0.000000 35 H 2.823180 7.125533 4.807305 3.501508 0.000000 36 H 7.853492 8.734463 8.586606 5.257774 5.208229 37 H 9.127878 8.318829 9.264467 5.652940 6.806479 38 H 11.028384 9.047253 10.877950 7.035141 8.933807 39 H 9.452433 7.325290 9.465529 5.024954 8.083092 40 H 7.139319 6.424739 7.563041 2.775562 5.630844 41 H 3.363095 5.297694 4.176871 3.177367 4.518861 42 H 3.383894 8.033407 4.818173 6.932242 6.048320 43 H 2.131928 8.044216 4.130810 6.555809 4.557424 44 H 2.788377 5.156169 2.700323 3.637923 2.575056 45 H 4.093896 4.587232 3.794582 2.552577 3.023261 46 H 4.244815 7.389568 6.232603 2.674064 3.059627 47 H 4.434442 8.579522 6.846441 3.908776 2.518378 48 H 3.076379 7.890698 5.746282 3.772781 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317547 0.000000 38 H 4.709888 2.457949 0.000000 39 H 6.280807 4.949933 4.294679 0.000000 40 H 4.741764 4.290300 4.949956 2.472307 0.000000 41 H 8.230455 8.829128 10.120257 7.382024 5.480829 42 H 11.088652 12.237558 13.922644 11.609437 9.520989 43 H 9.711312 11.140044 13.116356 11.557227 9.248359 44 H 6.064020 7.097163 9.046853 8.298495 6.114086 45 H 4.854900 5.511984 7.326743 6.668215 4.602265 46 H 5.806263 6.889197 8.469989 6.394397 4.056896 47 H 5.354067 6.961429 8.863518 7.541221 5.151382 48 H 6.693216 8.111945 9.929906 8.103405 5.716841 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499714 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491633 6.394371 6.056844 4.763875 4.403373 47 H 4.895421 6.878313 5.991850 4.922464 4.823800 48 H 3.557345 5.139902 4.555415 4.423385 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937049957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000002 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3496 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2841 2414. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000093 -0.000000488 -0.000000504 2 9 0.000000128 0.000000094 -0.000000011 3 9 0.000000594 0.000000845 0.000000357 4 8 0.000000115 0.000000191 0.000000078 5 7 -0.000000211 0.000000076 0.000000403 6 7 -0.000000316 0.000000128 0.000000513 7 7 -0.000000267 0.000000315 0.000000797 8 7 0.000000007 -0.000000190 -0.000000173 9 7 -0.000000464 -0.000000400 -0.000000133 10 6 -0.000000331 0.000000239 0.000000677 11 6 -0.000000147 0.000000284 0.000000617 12 6 -0.000000142 0.000000003 0.000000206 13 6 0.000000129 0.000000143 0.000000008 14 6 0.000000148 -0.000000056 -0.000000234 15 6 0.000000412 0.000000093 -0.000000375 16 6 0.000000008 -0.000000186 -0.000000278 17 6 -0.000000178 -0.000000574 -0.000000469 18 6 -0.000000133 -0.000000369 -0.000000367 19 6 -0.000000133 -0.000000603 0.000000089 20 6 -0.000000216 -0.000000410 -0.000000273 21 6 -0.000000384 -0.000000592 -0.000000354 22 6 -0.000000531 -0.000000572 -0.000000231 23 6 -0.000000398 -0.000000369 -0.000000253 24 6 -0.000000118 -0.000000208 -0.000000255 25 6 -0.000000142 -0.000000203 -0.000000184 26 6 0.000000222 0.000000309 0.000000086 27 6 0.000000344 0.000000492 0.000000192 28 6 0.000000492 0.000000647 0.000000256 29 6 0.000000478 0.000000647 0.000000251 30 6 0.000000359 0.000000448 0.000000149 31 6 0.000000231 0.000000273 0.000000077 32 1 -0.000000399 0.000000256 0.000000843 33 1 -0.000000158 0.000000279 0.000000531 34 1 0.000000057 0.000000065 0.000000036 35 1 0.000000123 -0.000000073 -0.000000280 36 1 -0.000000292 -0.000000725 -0.000000561 37 1 -0.000000470 -0.000000747 -0.000000384 38 1 -0.000000548 -0.000000772 -0.000000267 39 1 -0.000000028 -0.000000098 -0.000000058 40 1 0.000000037 -0.000000071 -0.000000156 41 1 0.000000360 0.000000509 0.000000215 42 1 0.000000583 0.000000778 0.000000283 43 1 0.000000359 0.000000430 0.000000113 44 1 -0.000000165 -0.000000032 0.000000140 45 1 -0.000000225 -0.000000139 0.000000116 46 1 0.000000411 0.000000144 -0.000000342 47 1 0.000000408 -0.000000025 -0.000000556 48 1 0.000000485 0.000000215 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 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 0.000000263 RMS 0.000000046 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= 2.73D-12 DEPred=-1.35D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.33018372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67525 0.32475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84351 0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 -0.00000 0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 0.00000 -0.00000 0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A54 2.09047 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.155597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973909 7.928233 6.666789 2 9 0 -2.010737 10.807693 2.820766 3 9 0 2.349004 9.406343 -0.071956 4 8 0 1.087308 8.425766 4.448295 5 7 0 1.127543 11.186768 5.096721 6 7 0 2.119177 10.907660 5.972498 7 7 0 2.735357 12.581977 4.589401 8 7 0 -0.487350 7.382560 6.488944 9 7 0 3.761476 4.252752 11.999764 10 6 0 3.055900 11.767482 5.628250 11 6 0 1.517496 12.184082 4.282640 12 6 0 -0.104796 10.428549 5.106727 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346839 8.332261 4.367487 15 6 0 -1.354438 7.107850 3.441627 16 6 0 -1.471176 7.876925 5.798362 17 6 0 -2.190573 7.235617 8.031519 18 6 0 -0.870985 7.018642 7.765210 19 6 0 2.981978 4.723822 11.286256 20 6 0 0.123610 6.437374 8.684356 21 6 0 -0.112501 6.380300 10.061750 22 6 0 0.818364 5.817781 10.916924 23 6 0 2.013417 5.306431 10.402806 24 6 0 2.264338 5.366747 9.029871 25 6 0 1.324699 5.928442 8.182161 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168853 9.310342 1.952772 28 6 0 1.266851 9.753448 0.645385 29 6 0 0.295521 10.538314 0.050609 30 6 0 -0.817125 10.888812 0.804698 31 6 0 -0.912045 10.444216 2.109794 32 1 0 4.002423 11.814524 6.147857 33 1 0 0.888650 12.583470 3.500065 34 1 0 0.945317 8.005930 5.317356 35 1 0 -2.208104 8.961276 4.132532 36 1 0 -2.740519 7.011509 8.932594 37 1 0 -1.024895 6.794518 10.475505 38 1 0 0.629579 5.779368 11.983384 39 1 0 3.192217 4.971539 8.633076 40 1 0 1.514463 5.970914 7.116932 41 1 0 1.950845 8.701003 2.384533 42 1 0 0.412438 10.864228 -0.975668 43 1 0 -1.611959 11.500814 0.395490 44 1 0 -0.927127 11.085605 4.823359 45 1 0 -0.254329 10.104957 6.136242 46 1 0 -0.464728 6.500679 3.615408 47 1 0 -2.238565 6.494292 3.627268 48 1 0 -1.365836 7.414838 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900090 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654325 4.233239 4.794380 0.000000 5 N 5.468553 3.895186 5.601527 2.836408 0.000000 6 N 5.941259 5.196114 6.232351 3.089944 1.352118 7 N 7.653012 5.366709 5.653510 4.473262 2.188389 8 N 2.551933 5.244785 7.428729 2.780661 4.360981 9 N 9.344260 12.670426 13.201553 9.032713 10.132629 10 C 7.223365 5.871454 6.210236 4.053976 2.082861 11 C 6.630923 4.059550 5.231611 3.786482 1.345149 12 C 4.113051 3.000330 5.821065 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437282 3.847409 15 C 3.700998 3.808547 5.598555 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266228 17 C 1.719250 6.320128 9.538664 5.000045 5.935868 18 C 2.540901 6.332730 8.802876 4.100834 5.337436 19 C 8.190257 11.558772 12.301855 8.003241 9.138870 20 C 3.985958 7.618189 9.510003 4.777722 6.036203 21 C 4.702076 8.696951 10.858543 6.093796 7.020780 22 C 6.074453 9.922238 11.660880 6.979762 7.924416 23 C 6.760554 10.195344 11.253557 6.785583 7.969798 24 C 6.291629 9.296943 9.958351 5.633279 7.115800 25 C 4.977303 7.979773 9.015290 4.498304 6.099902 26 C 5.268118 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827869 3.614576 2.348014 4.942613 5.155191 30 C 6.912370 2.344316 3.604249 4.792625 4.721438 31 C 5.598898 1.358205 4.058528 3.679693 3.692295 32 H 8.002609 6.945598 6.871623 4.782268 3.124724 33 H 6.827792 3.467171 4.998610 4.269088 2.134750 34 H 4.145762 4.777143 5.742489 0.975546 3.193683 35 H 2.841847 2.273530 6.216353 3.353538 4.124199 36 H 2.455346 7.231738 10.616986 6.063111 6.863571 37 H 4.426091 8.698994 11.377775 6.591634 7.270225 38 H 6.772660 10.780023 12.706007 7.999407 8.770067 39 H 7.115436 9.742400 9.805921 5.820199 7.442966 40 H 4.917236 7.367395 8.011164 3.651080 5.606789 41 H 6.571765 4.508056 2.586576 2.254010 3.769989 42 H 8.859716 4.504208 2.586969 5.985058 6.122852 43 H 7.344892 2.553704 4.504946 5.759096 5.450236 44 H 4.190053 2.293867 6.125118 3.357583 2.075242 45 H 3.523595 3.817223 6.768097 2.732918 2.039728 46 H 4.200575 4.644564 5.473265 2.609306 5.166144 47 H 3.440292 4.394062 6.573439 3.932697 5.958969 48 H 4.593683 3.479808 4.883599 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414412 6.405313 0.000000 9 N 9.127589 11.195641 7.630030 0.000000 10 C 1.317289 1.358439 5.702890 9.877509 0.000000 11 C 2.201565 1.317425 5.651707 11.291388 2.085883 12 C 2.434166 3.601575 3.366737 10.030079 3.471992 13 C 3.305457 4.411154 2.973656 10.014684 4.294753 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736712 6.928916 3.180165 10.371397 6.778242 16 C 4.701735 6.426042 1.299697 8.886656 5.971582 17 C 6.024734 8.043414 2.302628 7.750570 7.337505 18 C 5.222964 7.351337 1.381473 6.858665 6.522155 19 C 8.198799 10.327598 6.489940 1.156987 9.035023 20 C 5.596421 7.832370 2.467080 5.385032 6.807948 21 C 6.496104 8.747439 3.729609 4.825977 7.662664 22 C 7.214315 9.458686 4.874467 3.504821 8.268953 23 C 7.142310 9.340795 5.087481 2.591568 8.101132 24 C 6.330113 8.485233 4.253422 3.507516 7.291571 25 C 5.505127 7.692035 2.874885 4.829070 6.604083 26 C 4.049406 4.385666 4.434307 11.357783 4.680795 27 C 4.428627 4.484345 5.199635 11.543091 4.807039 28 C 5.516956 5.070735 6.545648 12.860900 5.664448 29 C 6.207326 5.543464 7.212754 13.939277 6.343550 30 C 5.943768 5.459937 6.686793 13.796028 6.248123 31 C 4.931893 4.901226 5.360136 12.569309 5.465817 32 H 2.097562 2.150169 6.317967 9.564688 1.080791 33 H 3.230396 2.144058 6.154367 12.243320 3.145152 34 H 3.197999 4.967330 1.952881 8.165272 4.324406 35 H 5.089131 6.144592 3.317531 10.940723 6.149936 36 H 6.896290 8.937485 3.344529 7.700273 8.193683 37 H 6.861502 9.070854 4.065393 5.629679 8.054759 38 H 8.040463 10.265514 5.831521 3.484193 9.062686 39 H 6.592998 8.630110 4.893826 3.489313 7.431851 40 H 5.103614 7.182280 2.528709 5.642978 6.180000 41 H 4.215586 4.531983 4.952703 10.747929 4.598493 42 H 7.154849 6.270296 8.285654 14.942875 7.170460 43 H 6.736187 6.136527 7.440090 14.699230 7.017250 44 H 3.260698 3.963288 4.084129 10.962283 4.120353 45 H 2.510912 4.179302 2.755021 9.206295 3.738938 46 H 5.626183 6.940562 3.005900 9.654606 6.647223 47 H 6.630825 7.919944 3.470585 10.541521 7.735750 48 H 6.094849 6.952459 4.187749 11.337954 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975927 2.527143 1.506716 2.481795 17 C 7.231263 4.806214 4.827136 3.916585 4.667178 18 C 6.671949 4.391133 4.280203 3.673766 4.351444 19 C 10.336867 8.958720 8.936012 8.923499 9.275036 20 C 7.371748 5.364800 5.292374 4.938438 5.488203 21 C 8.350981 6.398487 6.529394 6.144784 6.774790 22 C 9.221295 7.474610 7.595050 7.342059 7.890844 23 C 9.219786 7.666249 7.631689 7.541355 7.940125 24 C 8.340865 6.828301 6.606644 6.600961 6.881530 25 C 7.374040 5.634955 5.353964 5.240915 5.571485 26 C 3.312532 2.514834 1.525451 2.537102 2.999973 27 C 3.715942 3.580503 2.535355 3.621629 3.665331 28 C 4.381830 4.716010 3.805715 4.764997 4.657179 29 C 4.702325 5.073128 4.347236 5.118540 5.097984 30 C 4.384548 4.384827 3.844026 4.417014 4.640880 31 C 3.694735 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627084 33 H 1.080455 2.865655 3.583173 4.880841 5.917539 34 H 4.342232 2.648808 1.931196 2.502543 3.100610 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155260 5.767188 5.886483 4.952467 5.664029 37 H 8.594343 6.548019 6.815932 6.306836 7.048562 38 H 10.055357 8.333223 8.554554 8.271963 8.869206 39 H 8.587884 7.285904 6.949510 7.077621 7.224060 40 H 6.829105 5.151061 4.640593 4.617624 4.799072 41 H 3.990294 3.823665 2.730554 3.865591 3.818439 42 H 5.532900 6.119876 5.430001 6.168892 6.061742 43 H 5.036892 5.061328 4.689296 5.087905 5.351952 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056029 4.216842 2.778459 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028496 2.501374 3.717409 1.398650 22 C 5.973420 4.403353 3.772169 2.452423 2.418872 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933114 3.762761 2.453494 2.418334 25 C 4.158846 3.753469 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767535 10.306992 6.776828 27 C 4.879856 7.248543 6.572462 10.556396 7.393287 28 C 6.129544 8.535117 7.920948 11.893988 8.770884 29 C 6.575779 8.987958 8.559433 12.933102 9.559751 30 C 5.868213 8.213351 7.964286 12.739833 9.098862 31 C 4.528702 6.855404 6.612109 11.493206 7.768670 32 H 6.751823 7.928919 7.026124 8.816037 7.098786 33 H 5.744781 7.656058 7.228768 11.259701 8.076921 34 H 2.467276 4.218278 3.204011 7.109711 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490499 1.079167 2.204086 6.596984 2.931636 37 H 4.821456 2.743436 2.723898 4.582590 2.157506 38 H 6.860570 5.068644 4.645480 2.670945 3.401848 39 H 6.182564 5.870463 4.631785 2.673000 3.401125 40 H 3.779622 4.020351 2.684838 4.592613 2.146828 41 H 4.903423 7.154519 6.304343 9.804176 6.939061 42 H 7.639337 10.053452 9.635282 13.952129 10.629982 43 H 6.507182 8.765593 8.657464 13.625001 9.866910 44 H 3.397388 5.168267 5.019743 9.875344 6.133302 45 H 2.561055 3.946419 3.543888 8.121141 4.481839 46 H 2.769888 4.797990 4.201689 8.595284 5.103370 47 H 2.685928 4.466463 4.389508 9.436563 5.581867 48 H 3.436698 5.699849 5.407991 10.257112 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040473 9.082112 9.041508 7.941058 6.731882 27 C 8.716796 9.626881 9.388699 8.175412 7.089910 28 C 10.096964 11.008866 10.748981 9.515132 8.452042 29 C 10.847972 11.858903 11.725687 10.547440 9.403843 30 C 10.320668 11.430104 11.458561 10.375070 9.144377 31 C 8.965952 10.097710 10.184754 9.151916 7.891063 32 H 7.860149 8.297177 8.025959 7.273292 6.778979 33 H 9.085006 10.039387 10.092980 9.195236 8.148715 34 H 5.125518 6.013258 5.855761 4.742138 3.559072 35 H 6.797692 8.066538 8.396158 7.543693 6.170760 36 H 2.929146 4.245962 5.260106 5.269089 4.273427 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281468 9.077289 8.707453 7.441509 6.456906 42 H 11.925006 12.925369 12.764087 11.565580 10.443182 43 H 11.041042 12.202618 12.315036 11.278519 10.015365 44 H 7.088318 8.241858 8.554290 7.783670 6.553518 45 H 5.413206 6.510412 6.809705 6.096507 4.911455 46 H 6.457080 7.444784 7.323674 6.168469 4.938091 47 H 6.777588 7.933572 8.086920 7.122893 5.810687 48 H 7.837591 8.941645 8.944142 7.835877 6.553271 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647901 6.481403 7.248880 7.254953 33 H 3.143346 3.631253 4.037481 4.053789 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089584 36 H 7.308633 8.323805 9.604951 10.027240 9.208453 37 H 8.336698 9.153080 10.518490 11.155177 10.503853 38 H 10.057381 10.647618 12.031195 12.851081 12.375880 39 H 8.167560 8.218617 9.506677 10.631959 10.600587 40 H 5.917557 6.159527 7.499987 8.501757 8.334646 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489798 5.708508 6.125770 5.418167 46 H 3.319368 3.650637 4.732855 5.439510 5.223025 47 H 4.010414 4.727004 5.639297 5.963908 5.412874 48 H 2.673589 3.195732 3.931863 4.243823 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953889 4.925407 0.000000 35 H 2.823181 7.125532 4.807306 3.501509 0.000000 36 H 7.853496 8.734470 8.586617 5.257776 5.208229 37 H 9.127878 8.318830 9.264469 5.652943 6.806477 38 H 11.028382 9.047240 10.877942 7.035141 8.933805 39 H 9.452426 7.325243 9.465501 5.024946 8.083091 40 H 7.139314 6.424704 7.563020 2.775552 5.630845 41 H 3.363095 5.297697 4.176867 3.177367 4.518860 42 H 3.383894 8.033410 4.818170 6.932242 6.048320 43 H 2.131928 8.044217 4.130807 6.555809 4.557425 44 H 2.788377 5.156169 2.700325 3.637922 2.575057 45 H 4.093895 4.587231 3.794583 2.552575 3.023260 46 H 4.244815 7.389566 6.232599 2.674068 3.059627 47 H 4.434443 8.579520 6.846440 3.908779 2.518378 48 H 3.076380 7.890698 5.746280 3.772784 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317547 0.000000 38 H 4.709889 2.457949 0.000000 39 H 6.280807 4.949933 4.294679 0.000000 40 H 4.741765 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829130 10.120259 7.382018 5.480822 42 H 11.088654 12.237559 13.922643 11.609432 9.520985 43 H 9.711315 11.140043 13.116353 11.557221 9.248356 44 H 6.064030 7.097164 9.046847 8.298478 6.114073 45 H 4.854909 5.511985 7.326737 6.668195 4.602247 46 H 5.806259 6.889199 8.469996 6.394412 4.056910 47 H 5.354059 6.961428 8.863523 7.541238 5.151397 48 H 6.693212 8.111946 9.929911 8.103417 5.716852 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572658 7.183338 6.061997 1.771437 0.000000 46 H 3.491629 6.394370 6.056844 4.763875 4.403373 47 H 4.895418 6.878313 5.991852 4.922465 4.823800 48 H 3.557343 5.139901 4.555416 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724199 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940019130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000010 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1500. 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 3.44D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2447 95. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000000430 -0.000000473 2 9 0.000000102 0.000000075 -0.000000004 3 9 0.000000573 0.000000877 0.000000389 4 8 0.000000069 0.000000197 0.000000095 5 7 -0.000000055 -0.000000085 0.000000315 6 7 -0.000000406 0.000000223 0.000000552 7 7 -0.000000306 0.000000322 0.000000744 8 7 0.000000028 -0.000000280 -0.000000247 9 7 -0.000000388 -0.000000498 -0.000000067 10 6 -0.000000316 0.000000170 0.000000718 11 6 -0.000000215 0.000000441 0.000000670 12 6 -0.000000128 0.000000004 0.000000199 13 6 0.000000194 0.000000098 0.000000006 14 6 0.000000104 -0.000000104 -0.000000242 15 6 0.000000441 0.000000090 -0.000000384 16 6 -0.000000058 -0.000000172 -0.000000336 17 6 -0.000000243 -0.000000493 -0.000000395 18 6 -0.000000152 -0.000000368 -0.000000396 19 6 -0.000000476 -0.000000371 -0.000000208 20 6 -0.000000176 -0.000000414 -0.000000223 21 6 -0.000000348 -0.000000535 -0.000000307 22 6 -0.000000331 -0.000000621 -0.000000270 23 6 -0.000000300 -0.000000447 -0.000000159 24 6 -0.000000139 -0.000000299 -0.000000052 25 6 -0.000000129 -0.000000254 -0.000000184 26 6 0.000000206 0.000000316 0.000000101 27 6 0.000000345 0.000000537 0.000000197 28 6 0.000000546 0.000000640 0.000000215 29 6 0.000000454 0.000000642 0.000000271 30 6 0.000000346 0.000000428 0.000000111 31 6 0.000000260 0.000000253 0.000000088 32 1 -0.000000399 0.000000268 0.000000852 33 1 -0.000000148 0.000000257 0.000000545 34 1 0.000000061 0.000000084 0.000000025 35 1 0.000000134 -0.000000084 -0.000000277 36 1 -0.000000281 -0.000000701 -0.000000554 37 1 -0.000000448 -0.000000691 -0.000000391 38 1 -0.000000537 -0.000000730 -0.000000308 39 1 -0.000000097 -0.000000138 -0.000000067 40 1 0.000000010 -0.000000102 -0.000000177 41 1 0.000000375 0.000000532 0.000000225 42 1 0.000000582 0.000000770 0.000000282 43 1 0.000000350 0.000000405 0.000000101 44 1 -0.000000156 -0.000000027 0.000000130 45 1 -0.000000231 -0.000000126 0.000000121 46 1 0.000000402 0.000000145 -0.000000344 47 1 0.000000406 -0.000000022 -0.000000557 48 1 0.000000484 0.000000219 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 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 0.000000372 RMS 0.000000070 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= -3.77D-11 DEPred=-7.16D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.39272606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33011 0.66989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57677 R30 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.147144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973906 7.928242 6.666793 2 9 0 -2.010739 10.807688 2.820763 3 9 0 2.349008 9.406345 -0.071954 4 8 0 1.087310 8.425769 4.448297 5 7 0 1.127540 11.186773 5.096719 6 7 0 2.119175 10.907669 5.972496 7 7 0 2.735350 12.581986 4.589399 8 7 0 -0.487349 7.382560 6.488945 9 7 0 3.761471 4.252736 11.999761 10 6 0 3.055895 11.767493 5.628248 11 6 0 1.517490 12.184088 4.282638 12 6 0 -0.104797 10.428552 5.106726 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346837 8.332261 4.367488 15 6 0 -1.354434 7.107849 3.441629 16 6 0 -1.471174 7.876927 5.798364 17 6 0 -2.190569 7.235626 8.031523 18 6 0 -0.870983 7.018645 7.765212 19 6 0 2.981974 4.723809 11.286253 20 6 0 0.123611 6.437374 8.684357 21 6 0 -0.112498 6.380303 10.061752 22 6 0 0.818365 5.817780 10.916924 23 6 0 2.013415 5.306422 10.402805 24 6 0 2.264334 5.366735 9.029869 25 6 0 1.324696 5.928435 8.182160 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168855 9.310343 1.952774 28 6 0 1.266854 9.753448 0.645386 29 6 0 0.295523 10.538310 0.050608 30 6 0 -0.817125 10.888807 0.804696 31 6 0 -0.912045 10.444212 2.109792 32 1 0 4.002418 11.814537 6.147855 33 1 0 0.888642 12.583474 3.500062 34 1 0 0.945319 8.005933 5.317358 35 1 0 -2.208103 8.961274 4.132531 36 1 0 -2.740515 7.011521 8.932599 37 1 0 -1.024889 6.794526 10.475508 38 1 0 0.629582 5.779369 11.983385 39 1 0 3.192210 4.971522 8.633072 40 1 0 1.514458 5.970905 7.116931 41 1 0 1.950848 8.701006 2.384536 42 1 0 0.412439 10.864223 -0.975670 43 1 0 -1.611960 11.500806 0.395486 44 1 0 -0.927130 11.085605 4.823357 45 1 0 -0.254330 10.104961 6.136241 46 1 0 -0.464723 6.500678 3.615412 47 1 0 -2.238560 6.494289 3.627271 48 1 0 -1.365831 7.414835 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900087 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468548 3.895186 5.601525 2.836408 0.000000 6 N 5.941254 5.196114 6.232349 3.089944 1.352118 7 N 7.653006 5.366709 5.653509 4.473264 2.188389 8 N 2.551933 5.244786 7.428729 2.780661 4.360985 9 N 9.344259 12.670430 13.201554 9.032715 10.132642 10 C 7.223359 5.871454 6.210234 4.053977 2.082861 11 C 6.630916 4.059551 5.231611 3.786484 1.345149 12 C 4.113045 3.000330 5.821064 2.421939 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701002 3.808546 5.598556 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266228 17 C 1.719250 6.320126 9.538664 5.000044 5.935865 18 C 2.540901 6.332730 8.802876 4.100833 5.337438 19 C 8.190257 11.558776 12.301856 8.003244 9.138882 20 C 3.985958 7.618191 9.510003 4.777723 6.036208 21 C 4.702076 8.696953 10.858542 6.093796 7.020784 22 C 6.074453 9.922240 11.660879 6.979762 7.924422 23 C 6.760554 10.195347 11.253557 6.785585 7.969808 24 C 6.291629 9.296946 9.958353 5.633283 7.115814 25 C 4.977303 7.979776 9.015291 4.498307 6.099913 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912368 2.344316 3.604249 4.792626 4.721437 31 C 5.598896 1.358205 4.058528 3.679693 3.692294 32 H 8.002604 6.945599 6.871621 4.782270 3.124724 33 H 6.827785 3.467171 4.998612 4.269090 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193686 35 H 2.841847 2.273529 6.216353 3.353538 4.124199 36 H 2.455346 7.231736 10.616986 6.063110 6.863567 37 H 4.426091 8.698994 11.377774 6.591632 7.270224 38 H 6.772661 10.780025 12.706005 7.999406 8.770071 39 H 7.115436 9.742405 9.805923 5.820204 7.442983 40 H 4.917235 7.367397 8.011166 3.651085 5.606803 41 H 6.571765 4.508057 2.586576 2.254010 3.769987 42 H 8.859715 4.504208 2.586969 5.985058 6.122851 43 H 7.344889 2.553704 4.504946 5.759096 5.450236 44 H 4.190047 2.293868 6.125117 3.357583 2.075242 45 H 3.523589 3.817224 6.768096 2.732918 2.039728 46 H 4.200578 4.644563 5.473267 2.609306 5.166145 47 H 3.440298 4.394061 6.573440 3.932697 5.958969 48 H 4.593686 3.479807 4.883600 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414417 6.405318 0.000000 9 N 9.127606 11.195660 7.630030 0.000000 10 C 1.317289 1.358439 5.702895 9.877529 0.000000 11 C 2.201565 1.317425 5.651711 11.291403 2.085883 12 C 2.434166 3.601575 3.366740 10.030088 3.471992 13 C 3.305457 4.411155 2.973658 10.014687 4.294754 14 C 4.606736 5.896919 2.478150 10.049324 5.724891 15 C 5.736713 6.928917 3.180162 10.371391 6.778243 16 C 4.701736 6.426042 1.299697 8.886656 5.971582 17 C 6.024731 8.043412 2.302628 7.750570 7.337502 18 C 5.222967 7.351339 1.381473 6.858665 6.522158 19 C 8.198815 10.327615 6.489940 1.156987 9.035041 20 C 5.596428 7.832377 2.467080 5.385032 6.807956 21 C 6.496108 8.747443 3.729609 4.825977 7.662668 22 C 7.214322 9.458694 4.874467 3.504821 8.268961 23 C 7.142324 9.340809 5.087481 2.591568 8.101148 24 C 6.330130 8.485251 4.253422 3.507516 7.291590 25 C 5.505142 7.692050 2.874885 4.829070 6.604099 26 C 4.049406 4.385667 4.434307 11.357786 4.680795 27 C 4.428626 4.484345 5.199635 11.543093 4.807038 28 C 5.516954 5.070735 6.545649 12.860901 5.664447 29 C 6.207325 5.543464 7.212754 13.939279 6.343548 30 C 5.943768 5.459937 6.686793 13.796031 6.248122 31 C 4.931893 4.901226 5.360136 12.569313 5.465817 32 H 2.097562 2.150169 6.317972 9.564711 1.080791 33 H 3.230396 2.144058 6.154371 12.243333 3.145152 34 H 3.198002 4.967333 1.952881 8.165275 4.324410 35 H 5.089131 6.144592 3.317532 10.940724 6.149936 36 H 6.896286 8.937481 3.344529 7.700273 8.193679 37 H 6.861501 9.070853 4.065393 5.629679 8.054758 38 H 8.040468 10.265520 5.831521 3.484193 9.062692 39 H 6.593020 8.630132 4.893827 3.489312 7.431875 40 H 5.103631 7.182297 2.528708 5.642978 6.180019 41 H 4.215584 4.531983 4.952704 10.747930 4.598492 42 H 7.154847 6.270296 8.285654 14.942877 7.170459 43 H 6.736187 6.136526 7.440090 14.699234 7.017249 44 H 3.260698 3.963287 4.084132 10.962292 4.120353 45 H 2.510912 4.179302 2.755025 9.206305 3.738939 46 H 5.626183 6.940564 3.005897 9.654598 6.647225 47 H 6.630826 7.919945 3.470582 10.541514 7.735751 48 H 6.094849 6.952460 4.187747 11.337948 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975926 2.527143 1.506716 2.481795 17 C 7.231260 4.806211 4.827135 3.916585 4.667180 18 C 6.671951 4.391134 4.280204 3.673765 4.351442 19 C 10.336881 8.958728 8.936015 8.923499 9.275031 20 C 7.371754 5.364804 5.292376 4.938437 5.488200 21 C 8.350984 6.398489 6.529394 6.144784 6.774788 22 C 9.221302 7.474614 7.595051 7.342059 7.890841 23 C 9.219798 7.666256 7.631692 7.541355 7.940120 24 C 8.340880 6.828310 6.606648 6.600961 6.881524 25 C 7.374052 5.634963 5.353967 5.240915 5.571480 26 C 3.312533 2.514834 1.525451 2.537102 2.999974 27 C 3.715942 3.580502 2.535355 3.621629 3.665332 28 C 4.381830 4.716010 3.805715 4.764997 4.657180 29 C 4.702326 5.073128 4.347236 5.118540 5.097985 30 C 4.384549 4.384827 3.844026 4.417014 4.640880 31 C 3.694735 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880841 5.917540 34 H 4.342235 2.648810 1.931196 2.502542 3.100608 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155256 5.767184 5.886481 4.952467 5.664031 37 H 8.594342 6.548018 6.815931 6.306836 7.048561 38 H 10.055362 8.333226 8.554554 8.271963 8.869203 39 H 8.587903 7.285914 6.949515 7.077621 7.224053 40 H 6.829119 5.151071 4.640598 4.617623 4.799065 41 H 3.990294 3.823664 2.730554 3.865592 3.818440 42 H 5.532900 6.119876 5.430001 6.168892 6.061742 43 H 5.036892 5.061329 4.689296 5.087905 5.351951 44 H 2.734082 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056031 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028496 2.501374 3.717409 1.398650 22 C 5.973420 4.403353 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540551 4.933113 3.762761 2.453494 2.418334 25 C 4.158846 3.753469 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767535 10.306994 6.776829 27 C 4.879856 7.248543 6.572462 10.556398 7.393287 28 C 6.129544 8.535117 7.920949 11.893989 8.770884 29 C 6.575779 8.987957 8.559433 12.933103 9.559751 30 C 5.868213 8.213350 7.964286 12.739835 9.098863 31 C 4.528702 6.855403 6.612109 11.493209 7.768671 32 H 6.751824 7.928917 7.026127 8.816058 7.098794 33 H 5.744781 7.656054 7.228769 11.259713 8.076926 34 H 2.467275 4.218277 3.204010 7.109713 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596984 2.931635 37 H 4.821456 2.743436 2.723898 4.582590 2.157506 38 H 6.860570 5.068644 4.645480 2.670945 3.401848 39 H 6.182564 5.870463 4.631784 2.673000 3.401125 40 H 3.779622 4.020351 2.684838 4.592613 2.146828 41 H 4.903423 7.154519 6.304344 9.804177 6.939061 42 H 7.639337 10.053452 9.635282 13.952131 10.629983 43 H 6.507181 8.765592 8.657464 13.625004 9.866911 44 H 3.397387 5.168264 5.019744 9.875352 6.133305 45 H 2.561055 3.946416 3.543889 8.121150 4.481844 46 H 2.769888 4.797992 4.201687 8.595277 5.103366 47 H 2.685928 4.466465 4.389507 9.436555 5.581864 48 H 3.436698 5.699851 5.407990 10.257107 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040473 9.082113 9.041510 7.941061 6.731885 27 C 8.716796 9.626881 9.388700 8.175414 7.089911 28 C 10.096963 11.008866 10.748982 9.515134 8.452044 29 C 10.847972 11.858904 11.725689 10.547442 9.403844 30 C 10.320669 11.430106 11.458563 10.375073 9.144379 31 C 8.965953 10.097712 10.184757 9.151919 7.891066 32 H 7.860154 8.297187 8.025976 7.273313 6.778997 33 H 9.085009 10.039392 10.092990 9.195249 8.148726 34 H 5.125517 6.013258 5.855763 4.742141 3.559076 35 H 6.797693 8.066539 8.396159 7.543694 6.170760 36 H 2.929146 4.245962 5.260106 5.269089 4.273427 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281467 9.077288 8.707454 7.441511 6.456908 42 H 11.925006 12.925369 12.764089 11.565582 10.443183 43 H 11.041043 12.202620 12.315038 11.278521 10.015366 44 H 7.088320 8.241863 8.554297 7.783679 6.553525 45 H 5.413208 6.510416 6.809714 6.096517 4.911464 46 H 6.457077 7.444780 7.323668 6.168462 4.938084 47 H 6.777586 7.933568 8.086914 7.122885 5.810680 48 H 7.837589 8.941642 8.944137 7.835871 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647900 6.481401 7.248879 7.254952 33 H 3.143348 3.631255 4.037483 4.053791 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089583 36 H 7.308632 8.323805 9.604951 10.027239 9.208452 37 H 8.336697 9.153079 10.518489 11.155176 10.503852 38 H 10.057381 10.647618 12.031195 12.851081 12.375881 39 H 8.167564 8.218620 9.506679 10.631962 10.600590 40 H 5.917560 6.159530 7.499989 8.501760 8.334648 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319368 3.650639 4.732856 5.439511 5.223025 47 H 4.010414 4.727005 5.639298 5.963908 5.412873 48 H 2.673589 3.195733 3.931864 4.243823 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122782 4.159046 0.000000 34 H 4.436608 4.953892 4.925409 0.000000 35 H 2.823180 7.125533 4.807305 3.501508 0.000000 36 H 7.853494 8.734467 8.586612 5.257775 5.208229 37 H 9.127878 8.318829 9.264468 5.652941 6.806478 38 H 11.028383 9.047248 10.877947 7.035140 8.933806 39 H 9.452430 7.325271 9.465518 5.024951 8.083092 40 H 7.139317 6.424725 7.563032 2.775558 5.630844 41 H 3.363095 5.297695 4.176869 3.177367 4.518861 42 H 3.383894 8.033408 4.818171 6.932242 6.048320 43 H 2.131928 8.044216 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700323 3.637923 2.575057 45 H 4.093895 4.587231 3.794582 2.552576 3.023260 46 H 4.244815 7.389568 6.232601 2.674066 3.059627 47 H 4.434442 8.579521 6.846441 3.908778 2.518378 48 H 3.076379 7.890698 5.746280 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317548 0.000000 38 H 4.709889 2.457949 0.000000 39 H 6.280807 4.949933 4.294679 0.000000 40 H 4.741764 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829128 10.120257 7.382021 5.480826 42 H 11.088653 12.237558 13.922643 11.609435 9.520987 43 H 9.711314 11.140043 13.116355 11.557224 9.248358 44 H 6.064025 7.097164 9.046850 8.298488 6.114081 45 H 4.854905 5.511984 7.326741 6.668207 4.602258 46 H 5.806261 6.889198 8.469992 6.394403 4.056902 47 H 5.354063 6.961428 8.863520 7.541228 5.151388 48 H 6.693214 8.111945 9.929908 8.103410 5.716845 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491631 6.394371 6.056844 4.763875 4.403373 47 H 4.895420 6.878313 5.991851 4.922464 4.823800 48 H 3.557344 5.139902 4.555415 4.423385 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938155708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3046 2477. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000036 -0.000000513 -0.000000510 2 9 0.000000128 0.000000098 0.000000000 3 9 0.000000577 0.000000841 0.000000358 4 8 0.000000096 0.000000181 0.000000087 5 7 -0.000000169 0.000000107 0.000000387 6 7 -0.000000302 0.000000126 0.000000527 7 7 -0.000000320 0.000000312 0.000000737 8 7 0.000000043 -0.000000131 -0.000000240 9 7 -0.000000309 -0.000000468 0.000000010 10 6 -0.000000318 0.000000178 0.000000739 11 6 -0.000000179 0.000000335 0.000000591 12 6 -0.000000176 0.000000007 0.000000194 13 6 0.000000145 0.000000118 0.000000009 14 6 0.000000150 -0.000000034 -0.000000209 15 6 0.000000413 0.000000084 -0.000000377 16 6 -0.000000060 -0.000000174 -0.000000340 17 6 -0.000000249 -0.000000571 -0.000000465 18 6 -0.000000179 -0.000000398 -0.000000311 19 6 -0.000000709 -0.000000269 -0.000000439 20 6 -0.000000195 -0.000000421 -0.000000264 21 6 -0.000000355 -0.000000623 -0.000000245 22 6 -0.000000202 -0.000000710 -0.000000322 23 6 -0.000000234 -0.000000457 -0.000000104 24 6 -0.000000148 -0.000000245 0.000000105 25 6 -0.000000039 -0.000000267 -0.000000166 26 6 0.000000215 0.000000309 0.000000096 27 6 0.000000333 0.000000489 0.000000195 28 6 0.000000515 0.000000646 0.000000239 29 6 0.000000475 0.000000652 0.000000251 30 6 0.000000361 0.000000466 0.000000139 31 6 0.000000246 0.000000263 0.000000088 32 1 -0.000000389 0.000000257 0.000000845 33 1 -0.000000134 0.000000266 0.000000565 34 1 0.000000068 0.000000082 0.000000015 35 1 0.000000135 -0.000000083 -0.000000270 36 1 -0.000000286 -0.000000724 -0.000000559 37 1 -0.000000488 -0.000000724 -0.000000391 38 1 -0.000000562 -0.000000739 -0.000000345 39 1 -0.000000104 -0.000000070 -0.000000068 40 1 0.000000022 -0.000000075 -0.000000184 41 1 0.000000358 0.000000504 0.000000213 42 1 0.000000584 0.000000778 0.000000286 43 1 0.000000361 0.000000432 0.000000114 44 1 -0.000000152 -0.000000039 0.000000145 45 1 -0.000000225 -0.000000132 0.000000113 46 1 0.000000406 0.000000145 -0.000000347 47 1 0.000000408 -0.000000025 -0.000000560 48 1 0.000000484 0.000000217 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 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 0.000000368 RMS 0.000000056 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= 2.91D-11 DEPred=-9.15D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.89492282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.76781 0.23219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 0.00000 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-0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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=-9.138902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973914 7.928217 6.666782 2 9 0 -2.010736 10.807698 2.820772 3 9 0 2.348999 9.406347 -0.071960 4 8 0 1.087306 8.425760 4.448291 5 7 0 1.127547 11.186759 5.096725 6 7 0 2.119179 10.907647 5.972503 7 7 0 2.735364 12.581965 4.589410 8 7 0 -0.487351 7.382558 6.488940 9 7 0 3.761483 4.252781 11.999771 10 6 0 3.055904 11.767467 5.628258 11 6 0 1.517502 12.184073 4.282647 12 6 0 -0.104795 10.428543 5.106729 13 6 0 -0.056367 9.192567 4.169298 14 6 0 -1.346841 8.332259 4.367484 15 6 0 -1.354442 7.107851 3.441620 16 6 0 -1.471178 7.876919 5.798357 17 6 0 -2.190577 7.235603 8.031512 18 6 0 -0.870987 7.018636 7.765206 19 6 0 2.981983 4.723843 11.286260 20 6 0 0.123609 6.437373 8.684353 21 6 0 -0.112499 6.380309 10.061749 22 6 0 0.818367 5.817797 10.916924 23 6 0 2.013420 5.306444 10.402808 24 6 0 2.264338 5.366750 9.029872 25 6 0 1.324697 5.928438 8.182160 26 6 0 0.058718 9.653789 2.719805 27 6 0 1.168850 9.310342 1.952770 28 6 0 1.266848 9.753453 0.645384 29 6 0 0.295520 10.538323 0.050612 30 6 0 -0.817125 10.888821 0.804703 31 6 0 -0.912045 10.444221 2.109797 32 1 0 4.002426 11.814506 6.147866 33 1 0 0.888658 12.583464 3.500071 34 1 0 0.945316 8.005924 5.317352 35 1 0 -2.208106 8.961275 4.132530 36 1 0 -2.740523 7.011491 8.932586 37 1 0 -1.024893 6.794530 10.475502 38 1 0 0.629585 5.779393 11.983386 39 1 0 3.192217 4.971540 8.633078 40 1 0 1.514459 5.970904 7.116930 41 1 0 1.950840 8.700999 2.384528 42 1 0 0.412436 10.864240 -0.975665 43 1 0 -1.611958 11.500827 0.395498 44 1 0 -0.927124 11.085601 4.823363 45 1 0 -0.254328 10.104948 6.136243 46 1 0 -0.464733 6.500677 3.615399 47 1 0 -2.238570 6.494293 3.627259 48 1 0 -1.365839 7.414842 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900093 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654327 4.233238 4.794380 0.000000 5 N 5.468560 3.895185 5.601528 2.836407 0.000000 6 N 5.941264 5.196113 6.232355 3.089943 1.352118 7 N 7.653018 5.366709 5.653512 4.473259 2.188389 8 N 2.551933 5.244783 7.428729 2.780660 4.360975 9 N 9.344259 12.670417 13.201554 9.032709 10.132606 10 C 7.223370 5.871454 6.210240 4.053975 2.082861 11 C 6.630930 4.059550 5.231611 3.786480 1.345149 12 C 4.113057 3.000328 5.821066 2.421939 1.446947 13 C 4.043276 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437281 3.847409 15 C 3.700994 3.808549 5.598553 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944444 4.266228 17 C 1.719250 6.320128 9.538665 5.000046 5.935869 18 C 2.540900 6.332728 8.802876 4.100833 5.337431 19 C 8.190256 11.558764 12.301856 8.003238 9.138849 20 C 3.985958 7.618186 9.510004 4.777721 6.036193 21 C 4.702075 8.696943 10.858541 6.093793 7.020764 22 C 6.074453 9.922229 11.660879 6.979758 7.924396 23 C 6.760553 10.195337 11.253558 6.785580 7.969780 24 C 6.291629 9.296940 9.958356 5.633279 7.115788 25 C 4.977303 7.979772 9.015294 4.498305 6.099894 26 C 5.268119 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648916 3.661571 28 C 7.587673 4.072628 1.343918 4.032010 4.678484 29 C 7.827870 3.614576 2.348014 4.942613 5.155192 30 C 6.912371 2.344316 3.604249 4.792626 4.721437 31 C 5.598900 1.358205 4.058528 3.679693 3.692294 32 H 8.002614 6.945598 6.871629 4.782267 3.124724 33 H 6.827799 3.467171 4.998607 4.269085 2.134750 34 H 4.145764 4.777142 5.742490 0.975546 3.193680 35 H 2.841848 2.273531 6.216352 3.353538 4.124200 36 H 2.455346 7.231739 10.616987 6.063113 6.863574 37 H 4.426091 8.698983 11.377771 6.591629 7.270207 38 H 6.772660 10.780011 12.706004 7.999402 8.770044 39 H 7.115436 9.742400 9.805927 5.820200 7.442956 40 H 4.917235 7.367398 8.011171 3.651084 5.606788 41 H 6.571765 4.508056 2.586576 2.254011 3.769991 42 H 8.859717 4.504208 2.586969 5.985059 6.122853 43 H 7.344894 2.553704 4.504946 5.759096 5.450235 44 H 4.190061 2.293865 6.125117 3.357583 2.075242 45 H 3.523603 3.817221 6.768097 2.732918 2.039728 46 H 4.200571 4.644565 5.473264 2.609306 5.166144 47 H 3.440286 4.394064 6.573436 3.932697 5.958969 48 H 4.593680 3.479810 4.883596 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414404 6.405306 0.000000 9 N 9.127561 11.195610 7.630030 0.000000 10 C 1.317289 1.358439 5.702882 9.877476 0.000000 11 C 2.201565 1.317425 5.651701 11.291362 2.085883 12 C 2.434166 3.601575 3.366732 10.030064 3.471991 13 C 3.305457 4.411154 2.973654 10.014678 4.294753 14 C 4.606735 5.896919 2.478151 10.049324 5.724890 15 C 5.736712 6.928915 3.180169 10.371406 6.778242 16 C 4.701734 6.426042 1.299697 8.886656 5.971581 17 C 6.024734 8.043416 2.302628 7.750569 7.337505 18 C 5.222957 7.351331 1.381473 6.858664 6.522148 19 C 8.198773 10.327570 6.489940 1.156987 9.034993 20 C 5.596408 7.832358 2.467080 5.385032 6.807934 21 C 6.496084 8.747419 3.729608 4.825976 7.662642 22 C 7.214291 9.458661 4.874466 3.504820 8.268926 23 C 7.142288 9.340771 5.087481 2.591567 8.101107 24 C 6.330097 8.485216 4.253424 3.507516 7.291553 25 C 5.505116 7.692025 2.874887 4.829069 6.604071 26 C 4.049408 4.385667 4.434305 11.357778 4.680797 27 C 4.428630 4.484346 5.199634 11.543089 4.807042 28 C 5.516959 5.070736 6.545648 12.860898 5.664452 29 C 6.207328 5.543465 7.212754 13.939274 6.343552 30 C 5.943769 5.459938 6.686792 13.796023 6.248124 31 C 4.931894 4.901227 5.360134 12.569303 5.465818 32 H 2.097562 2.150169 6.317958 9.564650 1.080791 33 H 3.230396 2.144058 6.154362 12.243296 3.145152 34 H 3.197995 4.967325 1.952880 8.165269 4.324402 35 H 5.089131 6.144593 3.317531 10.940721 6.149936 36 H 6.896291 8.937488 3.344529 7.700272 8.193684 37 H 6.861481 9.070833 4.065391 5.629678 8.054737 38 H 8.040435 10.265484 5.831519 3.484192 9.062655 39 H 6.592984 8.630095 4.893828 3.489312 7.431834 40 H 5.103610 7.182277 2.528712 5.642977 6.179996 41 H 4.215590 4.531984 4.952703 10.747929 4.598497 42 H 7.154851 6.270298 8.285654 14.942873 7.170463 43 H 6.736188 6.136527 7.440089 14.699224 7.017250 44 H 3.260698 3.963289 4.084125 10.962267 4.120353 45 H 2.510910 4.179302 2.755014 9.206278 3.738938 46 H 5.626182 6.940561 3.005905 9.654617 6.647222 47 H 6.630825 7.919943 3.470591 10.541535 7.735749 48 H 6.094848 6.952458 4.187752 11.337962 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975927 2.527143 1.506716 2.481795 17 C 7.231265 4.806216 4.827137 3.916586 4.667178 18 C 6.671944 4.391129 4.280202 3.673766 4.351446 19 C 10.336844 8.958705 8.936006 8.923499 9.275045 20 C 7.371738 5.364793 5.292372 4.938438 5.488208 21 C 8.350964 6.398475 6.529388 6.144783 6.774795 22 C 9.221274 7.474596 7.595044 7.342058 7.890851 23 C 9.219766 7.666237 7.631685 7.541355 7.940133 24 C 8.340852 6.828294 6.606643 6.600963 6.881538 25 C 7.374032 5.634950 5.353964 5.240918 5.571492 26 C 3.312532 2.514834 1.525451 2.537101 2.999973 27 C 3.715942 3.580503 2.535355 3.621628 3.665329 28 C 4.381830 4.716010 3.805715 4.764996 4.657178 29 C 4.702325 5.073128 4.347236 5.118540 5.097984 30 C 4.384548 4.384826 3.844026 4.417015 4.640881 31 C 3.694735 3.103788 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221408 6.626497 7.627084 33 H 1.080455 2.865656 3.583172 4.880841 5.917538 34 H 4.342228 2.648807 1.931195 2.502544 3.100612 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155264 5.767191 5.886484 4.952467 5.664028 37 H 8.594324 6.548004 6.815925 6.306833 7.048565 38 H 10.055332 8.333206 8.554546 8.271961 8.869213 39 H 8.587873 7.285898 6.949510 7.077624 7.224069 40 H 6.829103 5.151062 4.640597 4.617628 4.799078 41 H 3.990294 3.823666 2.730554 3.865590 3.818436 42 H 5.532899 6.119875 5.430001 6.168892 6.061742 43 H 5.036891 5.061327 4.689296 5.087906 5.351954 44 H 2.734084 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089483 2.177269 2.732128 4.177779 46 H 6.056028 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028497 2.501374 3.717408 1.398650 22 C 5.973419 4.403354 3.772169 2.452422 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933113 3.762761 2.453493 2.418334 25 C 4.158847 3.753468 2.486647 3.719285 1.397793 26 C 3.869798 6.254692 5.767534 10.306988 6.776826 27 C 4.879856 7.248544 6.572462 10.556394 7.393287 28 C 6.129544 8.535118 7.920949 11.893986 8.770884 29 C 6.575779 8.987958 8.559433 12.933099 9.559750 30 C 5.868213 8.213351 7.964285 12.739828 9.098860 31 C 4.528702 6.855405 6.612107 11.493200 7.768667 32 H 6.751822 7.928919 7.026116 8.816002 7.098770 33 H 5.744782 7.656060 7.228765 11.259680 8.076912 34 H 2.467277 4.218279 3.204011 7.109707 3.804241 35 H 2.119875 4.263837 4.331058 9.801464 5.703163 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821454 2.743438 2.723897 4.582589 2.157506 38 H 6.860568 5.068645 4.645480 2.670944 3.401847 39 H 6.182566 5.870462 4.631785 2.673000 3.401125 40 H 3.779624 4.020350 2.684838 4.592613 2.146828 41 H 4.903423 7.154519 6.304344 9.804176 6.939061 42 H 7.639337 10.053453 9.635282 13.952127 10.629982 43 H 6.507182 8.765594 8.657463 13.624995 9.866908 44 H 3.397389 5.168270 5.019741 9.875329 6.133295 45 H 2.561056 3.946421 3.543883 8.121125 4.481830 46 H 2.769888 4.797990 4.201693 8.595295 5.103376 47 H 2.685928 4.466462 4.389513 9.436575 5.581875 48 H 3.436698 5.699849 5.407994 10.257120 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082107 9.041504 7.941058 6.731884 27 C 8.716793 9.626878 9.388698 8.175414 7.089912 28 C 10.096961 11.008863 10.748981 9.515135 8.452045 29 C 10.847968 11.858899 11.725686 10.547442 9.403846 30 C 10.320662 11.430098 11.458558 10.375071 9.144379 31 C 8.965946 10.097703 10.184750 9.151916 7.891064 32 H 7.860126 8.297148 8.025930 7.273270 6.778965 33 H 9.084991 10.039368 10.092962 9.195225 8.148709 34 H 5.125514 6.013255 5.855758 4.742138 3.559073 35 H 6.797689 8.066536 8.396157 7.543694 6.170761 36 H 2.929148 4.245964 5.260106 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401068 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281467 9.077287 8.707453 7.441512 6.456910 42 H 11.925002 12.925364 12.764086 11.565583 10.443185 43 H 11.041036 12.202611 12.315031 11.278519 10.015366 44 H 7.088305 8.241844 8.554278 7.783663 6.553514 45 H 5.413191 6.510395 6.809691 6.096498 4.911449 46 H 6.457088 7.444793 7.323685 6.168480 4.938099 47 H 6.777597 7.933582 8.086932 7.122904 5.810696 48 H 7.837595 8.941651 8.944150 7.835885 6.553278 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647905 6.481408 7.248883 7.254954 33 H 3.143345 3.631251 4.037479 4.053787 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041555 4.089584 36 H 7.308634 8.323806 9.604951 10.027241 9.208454 37 H 8.336691 9.153075 10.518485 11.155170 10.503844 38 H 10.057374 10.647613 12.031191 12.851074 12.375871 39 H 8.167562 8.218621 9.506682 10.631964 10.600590 40 H 5.917562 6.159533 7.499994 8.501764 8.334652 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973029 4.903432 4.957169 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319368 3.650636 4.732854 5.439510 5.223026 47 H 4.010414 4.727002 5.639296 5.963908 5.412874 48 H 2.673588 3.195729 3.931861 4.243823 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436607 4.953884 4.925403 0.000000 35 H 2.823181 7.125532 4.807308 3.501509 0.000000 36 H 7.853497 8.734471 8.586621 5.257777 5.208230 37 H 9.127869 8.318805 9.264452 5.652938 6.806472 38 H 11.028372 9.047206 10.877920 7.035136 8.933801 39 H 9.452428 7.325223 9.465492 5.024947 8.083093 40 H 7.139319 6.424698 7.563019 2.775557 5.630848 41 H 3.363095 5.297702 4.176865 3.177368 4.518859 42 H 3.383894 8.033413 4.818167 6.932243 6.048320 43 H 2.131928 8.044218 4.130806 6.555809 4.557425 44 H 2.788375 5.156169 2.700326 3.637921 2.575058 45 H 4.093894 4.587230 3.794584 2.552573 3.023260 46 H 4.244816 7.389565 6.232597 2.674070 3.059627 47 H 4.434443 8.579519 6.846440 3.908781 2.518378 48 H 3.076380 7.890697 5.746278 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317553 0.000000 38 H 4.709891 2.457949 0.000000 39 H 6.280805 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230455 8.829126 10.120256 7.382023 5.480829 42 H 11.088654 12.237552 13.922637 11.609437 9.520992 43 H 9.711316 11.140034 13.116343 11.557223 9.248361 44 H 6.064033 7.097149 9.046829 8.298472 6.114075 45 H 4.854912 5.511969 7.326719 6.668188 4.602247 46 H 5.806257 6.889205 8.470005 6.394423 4.056918 47 H 5.354058 6.961435 8.863534 7.541249 5.151404 48 H 6.693211 8.111948 9.929916 8.103426 5.716859 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955850 4.499711 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491626 6.394370 6.056846 4.763876 4.403373 47 H 4.895415 6.878312 5.991853 4.922466 4.823800 48 H 3.557339 5.139901 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4943387335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000022 -0.000005 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2426 567. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000106 -0.000000450 -0.000000486 2 9 0.000000083 0.000000089 -0.000000020 3 9 0.000000578 0.000000865 0.000000376 4 8 0.000000086 0.000000180 0.000000063 5 7 -0.000000102 -0.000000078 0.000000308 6 7 -0.000000382 0.000000250 0.000000565 7 7 -0.000000287 0.000000328 0.000000703 8 7 0.000000016 -0.000000261 -0.000000161 9 7 -0.000000463 -0.000000438 -0.000000144 10 6 -0.000000307 0.000000148 0.000000715 11 6 -0.000000237 0.000000406 0.000000724 12 6 -0.000000116 0.000000012 0.000000195 13 6 0.000000161 0.000000117 0.000000071 14 6 0.000000139 -0.000000096 -0.000000260 15 6 0.000000405 0.000000078 -0.000000387 16 6 -0.000000012 -0.000000163 -0.000000272 17 6 -0.000000157 -0.000000489 -0.000000430 18 6 -0.000000113 -0.000000395 -0.000000411 19 6 -0.000000146 -0.000000584 0.000000105 20 6 -0.000000194 -0.000000400 -0.000000287 21 6 -0.000000400 -0.000000533 -0.000000384 22 6 -0.000000574 -0.000000527 -0.000000203 23 6 -0.000000323 -0.000000420 -0.000000210 24 6 -0.000000140 -0.000000226 -0.000000324 25 6 -0.000000168 -0.000000204 -0.000000204 26 6 0.000000237 0.000000302 0.000000109 27 6 0.000000355 0.000000514 0.000000197 28 6 0.000000525 0.000000643 0.000000235 29 6 0.000000461 0.000000637 0.000000248 30 6 0.000000347 0.000000441 0.000000119 31 6 0.000000256 0.000000274 0.000000072 32 1 -0.000000388 0.000000270 0.000000848 33 1 -0.000000141 0.000000271 0.000000542 34 1 0.000000064 0.000000093 0.000000020 35 1 0.000000116 -0.000000075 -0.000000267 36 1 -0.000000295 -0.000000713 -0.000000567 37 1 -0.000000450 -0.000000733 -0.000000375 38 1 -0.000000545 -0.000000760 -0.000000250 39 1 -0.000000033 -0.000000140 -0.000000069 40 1 0.000000030 -0.000000099 -0.000000137 41 1 0.000000373 0.000000528 0.000000234 42 1 0.000000582 0.000000772 0.000000287 43 1 0.000000345 0.000000415 0.000000109 44 1 -0.000000134 -0.000000046 0.000000134 45 1 -0.000000253 -0.000000123 0.000000112 46 1 0.000000412 0.000000146 -0.000000343 47 1 0.000000409 -0.000000028 -0.000000559 48 1 0.000000485 0.000000205 -0.000000339 ------------------------------------------------------------------- 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 0.000000265 RMS 0.000000040 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= 1.27D-11 DEPred=-9.14D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.98634386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 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 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.889472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928239 6.666790 2 9 0 -2.010742 10.807682 2.820762 3 9 0 2.349013 9.406358 -0.071952 4 8 0 1.087312 8.425772 4.448297 5 7 0 1.127534 11.186774 5.096722 6 7 0 2.119165 10.907675 5.972504 7 7 0 2.735340 12.581995 4.589410 8 7 0 -0.487346 7.382556 6.488941 9 7 0 3.761467 4.252731 11.999761 10 6 0 3.055884 11.767501 5.628260 11 6 0 1.517482 12.184094 4.282645 12 6 0 -0.104802 10.428550 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346833 8.332255 4.367484 15 6 0 -1.354423 7.107844 3.441625 16 6 0 -1.471171 7.876922 5.798360 17 6 0 -2.190566 7.235624 8.031520 18 6 0 -0.870980 7.018644 7.765209 19 6 0 2.981971 4.723804 11.286253 20 6 0 0.123613 6.437372 8.684354 21 6 0 -0.112478 6.380343 10.061754 22 6 0 0.818384 5.817819 10.916928 23 6 0 2.013413 5.306419 10.402804 24 6 0 2.264315 5.366691 9.029863 25 6 0 1.324678 5.928391 8.182153 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168858 9.310349 1.952774 28 6 0 1.266856 9.753456 0.645386 29 6 0 0.295523 10.538316 0.050609 30 6 0 -0.817127 10.888807 0.804696 31 6 0 -0.912047 10.444211 2.109791 32 1 0 4.002405 11.814548 6.147871 33 1 0 0.888636 12.583477 3.500067 34 1 0 0.945321 8.005934 5.317357 35 1 0 -2.208101 8.961265 4.132525 36 1 0 -2.740511 7.011518 8.932597 37 1 0 -1.024853 6.794600 10.475512 38 1 0 0.629616 5.779440 11.983392 39 1 0 3.192175 4.971444 8.633063 40 1 0 1.514425 5.970831 7.116920 41 1 0 1.950853 8.701015 2.384536 42 1 0 0.412439 10.864231 -0.975668 43 1 0 -1.611964 11.500804 0.395486 44 1 0 -0.927135 11.085602 4.823354 45 1 0 -0.254336 10.104958 6.136241 46 1 0 -0.464713 6.500674 3.615411 47 1 0 -2.238550 6.494283 3.627263 48 1 0 -1.365817 7.414831 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794382 0.000000 5 N 5.468541 3.895186 5.601525 2.836408 0.000000 6 N 5.941246 5.196114 6.232354 3.089947 1.352118 7 N 7.652999 5.366712 5.653514 4.473265 2.188389 8 N 2.551933 5.244784 7.428730 2.780661 4.360985 9 N 9.344257 12.670430 13.201560 9.032717 10.132646 10 C 7.223351 5.871456 6.210240 4.053979 2.082861 11 C 6.630911 4.059554 5.231614 3.786486 1.345149 12 C 4.113040 3.000329 5.821064 2.421939 1.446947 13 C 4.043269 2.871711 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875506 2.437281 3.847410 15 C 3.701006 3.808547 5.598557 2.951677 5.053428 16 C 1.736377 4.212668 7.168929 2.944443 4.266226 17 C 1.719250 6.320121 9.538665 5.000043 5.935859 18 C 2.540900 6.332726 8.802877 4.100832 5.337434 19 C 8.190255 11.558775 12.301861 8.003245 9.138885 20 C 3.985957 7.618188 9.510005 4.777722 6.036207 21 C 4.702076 8.696936 10.858532 6.093782 7.020752 22 C 6.074453 9.922227 11.660872 6.979751 7.924396 23 C 6.760552 10.195345 11.253562 6.785586 7.969810 24 C 6.291626 9.296957 9.958370 5.633299 7.115844 25 C 4.977300 7.979788 9.015308 4.498325 6.099946 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648918 3.661569 28 C 7.587671 4.072628 1.343918 4.032011 4.678482 29 C 7.827866 3.614576 2.348014 4.942614 5.155191 30 C 6.912365 2.344317 3.604249 4.792626 4.721438 31 C 5.598892 1.358205 4.058528 3.679693 3.692295 32 H 8.002595 6.945600 6.871629 4.782272 3.124723 33 H 6.827780 3.467174 4.998611 4.269090 2.134750 34 H 4.145759 4.777142 5.742491 0.975546 3.193685 35 H 2.841847 2.273527 6.216352 3.353538 4.124201 36 H 2.455347 7.231732 10.616987 6.063109 6.863561 37 H 4.426092 8.698965 11.377752 6.591606 7.270168 38 H 6.772661 10.780004 12.705991 7.999388 8.770030 39 H 7.115432 9.742425 9.805951 5.820231 7.443036 40 H 4.917229 7.367421 8.011197 3.651124 5.606867 41 H 6.571765 4.508056 2.586576 2.254012 3.769988 42 H 8.859713 4.504208 2.586969 5.985060 6.122852 43 H 7.344886 2.553704 4.504946 5.759097 5.450236 44 H 4.190042 2.293865 6.125115 3.357583 2.075242 45 H 3.523582 3.817221 6.768096 2.732918 2.039728 46 H 4.200581 4.644565 5.473272 2.609307 5.166146 47 H 3.440305 4.394059 6.573439 3.932697 5.958969 48 H 4.593690 3.479808 4.883597 3.355283 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414416 6.405317 0.000000 9 N 9.127610 11.195664 7.630030 0.000000 10 C 1.317288 1.358439 5.702894 9.877533 0.000000 11 C 2.201565 1.317425 5.651712 11.291407 2.085883 12 C 2.434165 3.601575 3.366741 10.030091 3.471991 13 C 3.305458 4.411157 2.973658 10.014689 4.294755 14 C 4.606736 5.896921 2.478150 10.049323 5.724892 15 C 5.736713 6.928918 3.180161 10.371388 6.778244 16 C 4.701734 6.426041 1.299698 8.886656 5.971580 17 C 6.024723 8.043404 2.302629 7.750567 7.337493 18 C 5.222961 7.351335 1.381473 6.858664 6.522152 19 C 8.198818 10.327618 6.489940 1.156987 9.035044 20 C 5.596424 7.832374 2.467079 5.385032 6.807952 21 C 6.496070 8.747406 3.729604 4.825977 7.662628 22 C 7.214291 9.458662 4.874464 3.504821 8.268926 23 C 7.142325 9.340810 5.087481 2.591568 8.101148 24 C 6.330167 8.485287 4.253425 3.507516 7.291629 25 C 5.505181 7.692088 2.874890 4.829069 6.604139 26 C 4.049409 4.385670 4.434307 11.357788 4.680798 27 C 4.428630 4.484349 5.199636 11.543097 4.807043 28 C 5.516959 5.070740 6.545650 12.860906 5.664453 29 C 6.207329 5.543469 7.212754 13.939282 6.343554 30 C 5.943771 5.459942 6.686793 13.796033 6.248127 31 C 4.931895 4.901231 5.360136 12.569314 5.465820 32 H 2.097562 2.150169 6.317970 9.564714 1.080791 33 H 3.230396 2.144058 6.154371 12.243337 3.145152 34 H 3.198003 4.967334 1.952881 8.165276 4.324410 35 H 5.089132 6.144595 3.317532 10.940724 6.149937 36 H 6.896277 8.937473 3.344529 7.700268 8.193669 37 H 6.861436 9.070787 4.065384 5.629680 8.054689 38 H 8.040418 10.265466 5.831516 3.484193 9.062636 39 H 6.593084 8.630198 4.893832 3.489312 7.431945 40 H 5.103707 7.182370 2.528717 5.642978 6.180097 41 H 4.215590 4.531986 4.952705 10.747935 4.598497 42 H 7.154851 6.270302 8.285654 14.942881 7.170464 43 H 6.736190 6.136532 7.440089 14.699236 7.017253 44 H 3.260697 3.963287 4.084134 10.962296 4.120352 45 H 2.510910 4.179301 2.755026 9.206308 3.738937 46 H 5.626186 6.940568 3.005894 9.654593 6.647227 47 H 6.630827 7.919946 3.470583 10.541513 7.735752 48 H 6.094848 6.952460 4.187745 11.337944 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527143 1.506716 2.481796 17 C 7.231254 4.806206 4.827133 3.916586 4.667183 18 C 6.671947 4.391131 4.280202 3.673765 4.351443 19 C 10.336884 8.958731 8.936016 8.923498 9.275028 20 C 7.371752 5.364803 5.292375 4.938437 5.488199 21 C 8.350952 6.398465 6.529380 6.144779 6.774791 22 C 9.221275 7.474595 7.595040 7.342055 7.890843 23 C 9.219800 7.666258 7.631693 7.541354 7.940117 24 C 8.340912 6.828334 6.606662 6.600964 6.881517 25 C 7.374086 5.634989 5.353984 5.240919 5.571472 26 C 3.312536 2.514833 1.525451 2.537102 2.999974 27 C 3.715946 3.580502 2.535355 3.621629 3.665332 28 C 4.381834 4.716009 3.805715 4.764997 4.657180 29 C 4.702329 5.073127 4.347236 5.118540 5.097985 30 C 4.384553 4.384826 3.844026 4.417014 4.640880 31 C 3.694739 3.103788 2.557414 3.121950 3.619506 32 H 3.128972 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583175 4.880843 5.917542 34 H 4.342237 2.648810 1.931196 2.502542 3.100607 35 H 4.928401 2.743330 2.164447 1.092082 2.154363 36 H 8.155250 5.767180 5.886480 4.952468 5.664035 37 H 8.594283 6.547973 6.815904 6.306826 7.048567 38 H 10.055317 8.333196 8.554536 8.271957 8.869208 39 H 8.587959 7.285954 6.949540 7.077627 7.224042 40 H 6.829185 5.151121 4.640631 4.617631 4.799050 41 H 3.990297 3.823665 2.730554 3.865592 3.818440 42 H 5.532903 6.119875 5.430001 6.168891 6.061743 43 H 5.036896 5.061327 4.689296 5.087904 5.351952 44 H 2.734082 1.090068 2.183941 2.822213 4.232530 45 H 3.301206 1.089483 2.177270 2.732129 4.177780 46 H 6.056035 4.216843 2.778461 2.167588 1.091073 47 H 6.849179 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246037 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403354 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453494 2.418334 25 C 4.158848 3.753464 2.486646 3.719286 1.397793 26 C 3.869797 6.254690 5.767534 10.306996 6.776828 27 C 4.879857 7.248543 6.572463 10.556401 7.393289 28 C 6.129544 8.535117 7.920949 11.893993 8.770885 29 C 6.575778 8.987956 8.559432 12.933106 9.559752 30 C 5.868211 8.213347 7.964284 12.739837 9.098862 31 C 4.528700 6.855400 6.612106 11.493210 7.768669 32 H 6.751821 7.928907 7.026120 8.816060 7.098789 33 H 5.744780 7.656049 7.228766 11.259716 8.076924 34 H 2.467274 4.218275 3.204009 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821449 2.743443 2.723896 4.582591 2.157505 38 H 6.860566 5.068648 4.645480 2.670945 3.401847 39 H 6.182568 5.870457 4.631784 2.673000 3.401125 40 H 3.779626 4.020343 2.684836 4.592614 2.146828 41 H 4.903424 7.154520 6.304345 9.804182 6.939063 42 H 7.639336 10.053451 9.635281 13.952134 10.629983 43 H 6.507179 8.765589 8.657462 13.625005 9.866910 44 H 3.397387 5.168261 5.019743 9.875355 6.133305 45 H 2.561054 3.946410 3.543886 8.121153 4.481843 46 H 2.769888 4.797993 4.201686 8.595273 5.103363 47 H 2.685931 4.466472 4.389511 9.436555 5.581866 48 H 3.436698 5.699854 5.407990 10.257103 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040459 9.082102 9.041511 7.941076 6.731901 27 C 8.716784 9.626872 9.388703 8.175430 7.089929 28 C 10.096952 11.008857 10.748985 9.515150 8.452060 29 C 10.847960 11.858894 11.725691 10.547457 9.403859 30 C 10.320655 11.430094 11.458564 10.375087 9.144394 31 C 8.965938 10.097700 10.184757 9.151932 7.891080 32 H 7.860110 8.297148 8.025976 7.273356 6.779039 33 H 9.084979 10.039367 10.092992 9.195278 8.148757 34 H 5.125504 6.013248 5.855764 4.742156 3.559094 35 H 6.797688 8.066535 8.396159 7.543698 6.170765 36 H 2.929153 4.245965 5.260101 5.269079 4.273417 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281457 9.077280 8.707457 7.441528 6.456927 42 H 11.924994 12.925359 12.764091 11.565597 10.443198 43 H 11.041029 12.202608 12.315039 11.278534 10.015380 44 H 7.088298 8.241845 8.554299 7.783701 6.553550 45 H 5.413182 6.510397 6.809716 6.096542 4.911492 46 H 6.457080 7.444781 7.323664 6.168451 4.938072 47 H 6.777599 7.933578 8.086913 7.122874 5.810667 48 H 7.837590 8.941642 8.944134 7.835865 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481409 7.248885 7.254957 33 H 3.143349 3.631255 4.037483 4.053792 3.612002 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759322 4.034480 4.986285 5.041553 4.089581 36 H 7.308631 8.323805 9.604951 10.027238 9.208450 37 H 8.336671 9.153055 10.518466 11.155151 10.503826 38 H 10.057363 10.647601 12.031179 12.851063 12.375862 39 H 8.167589 8.218648 9.506707 10.631988 10.600614 40 H 5.917591 6.159562 7.500020 8.501788 8.334675 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319372 3.650643 4.732861 5.439515 5.223029 47 H 4.010413 4.727005 5.639297 5.963907 5.412871 48 H 2.673586 3.195729 3.931861 4.243822 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436607 4.953893 4.925410 0.000000 35 H 2.823179 7.125534 4.807308 3.501508 0.000000 36 H 7.853492 8.734455 8.586607 5.257773 5.208230 37 H 9.127850 8.318754 9.264414 5.652917 6.806467 38 H 11.028364 9.047185 10.877905 7.035124 8.933799 39 H 9.452454 7.325348 9.465569 5.024976 8.083100 40 H 7.139344 6.424806 7.563090 2.775599 5.630854 41 H 3.363095 5.297702 4.176869 3.177369 4.518860 42 H 3.383894 8.033415 4.818172 6.932243 6.048318 43 H 2.131928 8.044221 4.130811 6.555810 4.557422 44 H 2.788375 5.156168 2.700323 3.637923 2.575059 45 H 4.093894 4.587229 3.794582 2.552577 3.023262 46 H 4.244818 7.389570 6.232604 2.674065 3.059627 47 H 4.434440 8.579522 6.846442 3.908778 2.518376 48 H 3.076379 7.890697 5.746281 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317568 0.000000 38 H 4.709896 2.457951 0.000000 39 H 6.280795 4.949933 4.294679 0.000000 40 H 4.741750 4.290299 4.949956 2.472308 0.000000 41 H 8.230456 8.829107 10.120243 7.382050 5.480861 42 H 11.088652 12.237533 13.922626 11.609461 9.521015 43 H 9.711311 11.140016 13.116335 11.557247 9.248383 44 H 6.064022 7.097121 9.046821 8.298525 6.114127 45 H 4.854899 5.511936 7.326709 6.668248 4.602310 46 H 5.806262 6.889203 8.469996 6.394388 4.056881 47 H 5.354070 6.961448 8.863536 7.541210 5.151362 48 H 6.693218 8.111948 9.929910 8.103401 5.716833 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491635 6.394375 6.056848 4.763877 4.403374 47 H 4.895419 6.878311 5.991849 4.922465 4.823801 48 H 3.557339 5.139901 4.555417 4.423385 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937123171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000001 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2444 2195. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000000472 -0.000000458 2 9 0.000000106 0.000000106 -0.000000088 3 9 0.000000688 0.000000807 0.000000282 4 8 0.000000296 0.000000211 0.000000060 5 7 -0.000000483 0.000000390 0.000000902 6 7 -0.000000200 -0.000000067 -0.000000088 7 7 0.000000011 0.000000483 0.000001014 8 7 -0.000000244 -0.000000093 -0.000000484 9 7 -0.000000486 -0.000000409 -0.000000144 10 6 -0.000000276 0.000000410 0.000000930 11 6 -0.000000463 -0.000000509 0.000000372 12 6 0.000000122 0.000000227 0.000000150 13 6 -0.000000187 0.000000101 0.000000126 14 6 0.000000246 0.000000169 -0.000000202 15 6 0.000000200 0.000000071 -0.000000340 16 6 0.000000266 -0.000000389 -0.000000158 17 6 -0.000000317 -0.000000498 -0.000000508 18 6 -0.000000092 -0.000000388 -0.000000376 19 6 -0.000000397 -0.000000399 -0.000000176 20 6 -0.000000267 -0.000000375 -0.000000238 21 6 -0.000000346 -0.000000717 -0.000000113 22 6 -0.000000386 -0.000000629 -0.000000385 23 6 -0.000000273 -0.000000465 -0.000000146 24 6 -0.000000194 -0.000000240 0.000000047 25 6 0.000000152 -0.000000251 -0.000000267 26 6 0.000000315 0.000000272 0.000000042 27 6 0.000000409 0.000000427 0.000000214 28 6 0.000000346 0.000000723 0.000000392 29 6 0.000000516 0.000000620 0.000000150 30 6 0.000000362 0.000000432 0.000000236 31 6 0.000000207 0.000000373 0.000000008 32 1 -0.000000368 0.000000282 0.000000841 33 1 -0.000000146 0.000000402 0.000000469 34 1 0.000000096 0.000000057 -0.000000013 35 1 0.000000109 -0.000000075 -0.000000232 36 1 -0.000000300 -0.000000669 -0.000000574 37 1 -0.000000450 -0.000000765 -0.000000350 38 1 -0.000000578 -0.000000756 -0.000000295 39 1 -0.000000032 -0.000000064 -0.000000088 40 1 0.000000067 -0.000000066 -0.000000151 41 1 0.000000354 0.000000521 0.000000237 42 1 0.000000581 0.000000775 0.000000300 43 1 0.000000334 0.000000432 0.000000136 44 1 -0.000000220 -0.000000100 0.000000165 45 1 -0.000000287 -0.000000159 0.000000088 46 1 0.000000487 0.000000132 -0.000000325 47 1 0.000000474 -0.000000023 -0.000000578 48 1 0.000000492 0.000000156 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001014 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 0.000000411 RMS 0.000000086 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= -5.00D-11 DEPred=-9.89D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.49748003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.18967 0.81033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.207415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973906 7.928238 6.666791 2 9 0 -2.010739 10.807688 2.820763 3 9 0 2.349009 9.406348 -0.071954 4 8 0 1.087309 8.425768 4.448296 5 7 0 1.127540 11.186771 5.096721 6 7 0 2.119172 10.907667 5.972499 7 7 0 2.735350 12.581985 4.589404 8 7 0 -0.487349 7.382559 6.488943 9 7 0 3.761472 4.252742 11.999762 10 6 0 3.055894 11.767490 5.628253 11 6 0 1.517490 12.184088 4.282642 12 6 0 -0.104798 10.428551 5.106726 13 6 0 -0.056365 9.192571 4.169300 14 6 0 -1.346837 8.332259 4.367487 15 6 0 -1.354433 7.107848 3.441627 16 6 0 -1.471174 7.876925 5.798362 17 6 0 -2.190570 7.235622 8.031521 18 6 0 -0.870983 7.018644 7.765211 19 6 0 2.981975 4.723813 11.286253 20 6 0 0.123611 6.437373 8.684355 21 6 0 -0.112493 6.380313 10.061752 22 6 0 0.818371 5.817792 10.916925 23 6 0 2.013415 5.306425 10.402804 24 6 0 2.264330 5.366727 9.029867 25 6 0 1.324692 5.928425 8.182158 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168855 9.310344 1.952773 28 6 0 1.266854 9.753450 0.645386 29 6 0 0.295523 10.538313 0.050609 30 6 0 -0.817126 10.888809 0.804696 31 6 0 -0.912046 10.444213 2.109792 32 1 0 4.002416 11.814534 6.147861 33 1 0 0.888643 12.583474 3.500066 34 1 0 0.945318 8.005932 5.317357 35 1 0 -2.208104 8.961272 4.132530 36 1 0 -2.740515 7.011516 8.932597 37 1 0 -1.024881 6.794544 10.475508 38 1 0 0.629591 5.779390 11.983387 39 1 0 3.192202 4.971506 8.633070 40 1 0 1.514450 5.970887 7.116928 41 1 0 1.950848 8.701008 2.384536 42 1 0 0.412440 10.864227 -0.975669 43 1 0 -1.611961 11.500808 0.395487 44 1 0 -0.927130 11.085605 4.823356 45 1 0 -0.254332 10.104959 6.136241 46 1 0 -0.464723 6.500677 3.615410 47 1 0 -2.238559 6.494288 3.627268 48 1 0 -1.365829 7.414835 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900087 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794380 0.000000 5 N 5.468548 3.895187 5.601525 2.836408 0.000000 6 N 5.941253 5.196115 6.232351 3.089944 1.352118 7 N 7.653006 5.366711 5.653511 4.473264 2.188389 8 N 2.551933 5.244785 7.428729 2.780661 4.360983 9 N 9.344259 12.670428 13.201554 9.032714 10.132637 10 C 7.223359 5.871455 6.210236 4.053977 2.082861 11 C 6.630917 4.059553 5.231612 3.786484 1.345149 12 C 4.113046 3.000330 5.821064 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701002 3.808546 5.598556 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266227 17 C 1.719250 6.320125 9.538664 5.000044 5.935864 18 C 2.540900 6.332729 8.802876 4.100833 5.337435 19 C 8.190256 11.558774 12.301856 8.003243 9.138877 20 C 3.985957 7.618190 9.510003 4.777722 6.036205 21 C 4.702076 8.696948 10.858539 6.093791 7.020773 22 C 6.074453 9.922235 11.660877 6.979758 7.924412 23 C 6.760553 10.195345 11.253557 6.785584 7.969804 24 C 6.291628 9.296948 9.958356 5.633285 7.115817 25 C 4.977302 7.979778 9.015294 4.498311 6.099918 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155191 30 C 6.912368 2.344316 3.604249 4.792626 4.721438 31 C 5.598896 1.358205 4.058528 3.679693 3.692295 32 H 8.002603 6.945600 6.871623 4.782269 3.124723 33 H 6.827786 3.467173 4.998612 4.269090 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193684 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455346 7.231736 10.616987 6.063110 6.863567 37 H 4.426092 8.698986 11.377768 6.591625 7.270208 38 H 6.772661 10.780018 12.706001 7.999401 8.770057 39 H 7.115435 9.742409 9.805929 5.820209 7.442991 40 H 4.917234 7.367403 8.011174 3.651094 5.606816 41 H 6.571765 4.508056 2.586576 2.254011 3.769987 42 H 8.859716 4.504208 2.586969 5.985059 6.122852 43 H 7.344890 2.553704 4.504946 5.759096 5.450236 44 H 4.190049 2.293867 6.125116 3.357583 2.075242 45 H 3.523589 3.817223 6.768096 2.732918 2.039728 46 H 4.200578 4.644564 5.473268 2.609306 5.166145 47 H 3.440298 4.394060 6.573440 3.932697 5.958969 48 H 4.593686 3.479807 4.883599 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405315 0.000000 9 N 9.127599 11.195652 7.630030 0.000000 10 C 1.317288 1.358439 5.702892 9.877521 0.000000 11 C 2.201565 1.317425 5.651709 11.291397 2.085883 12 C 2.434166 3.601575 3.366739 10.030085 3.471991 13 C 3.305457 4.411155 2.973657 10.014686 4.294754 14 C 4.606735 5.896920 2.478150 10.049324 5.724891 15 C 5.736712 6.928917 3.180163 10.371392 6.778243 16 C 4.701735 6.426042 1.299697 8.886656 5.971581 17 C 6.024729 8.043410 2.302629 7.750569 7.337500 18 C 5.222963 7.351337 1.381473 6.858664 6.522154 19 C 8.198808 10.327608 6.489940 1.156987 9.035033 20 C 5.596423 7.832373 2.467080 5.385032 6.807951 21 C 6.496095 8.747430 3.729608 4.825977 7.662654 22 C 7.214309 9.458681 4.874466 3.504820 8.268946 23 C 7.142318 9.340803 5.087481 2.591568 8.101140 24 C 6.330133 8.485253 4.253423 3.507516 7.291593 25 C 5.505147 7.692054 2.874887 4.829069 6.604103 26 C 4.049407 4.385668 4.434307 11.357785 4.680796 27 C 4.428627 4.484346 5.199635 11.543092 4.807039 28 C 5.516956 5.070737 6.545649 12.860901 5.664449 29 C 6.207327 5.543466 7.212754 13.939278 6.343551 30 C 5.943769 5.459940 6.686793 13.796030 6.248124 31 C 4.931894 4.901228 5.360136 12.569311 5.465818 32 H 2.097562 2.150169 6.317968 9.564701 1.080791 33 H 3.230396 2.144058 6.154369 12.243328 3.145152 34 H 3.198000 4.967332 1.952881 8.165274 4.324408 35 H 5.089131 6.144593 3.317532 10.940724 6.149936 36 H 6.896284 8.937480 3.344529 7.700271 8.193677 37 H 6.861482 9.070834 4.065391 5.629679 8.054738 38 H 8.040451 10.265501 5.831519 3.484193 9.062672 39 H 6.593029 8.630141 4.893828 3.489312 7.431885 40 H 5.103646 7.182311 2.528711 5.642978 6.180033 41 H 4.215585 4.531983 4.952704 10.747930 4.598493 42 H 7.154849 6.270298 8.285654 14.942876 7.170461 43 H 6.736188 6.136529 7.440090 14.699232 7.017251 44 H 3.260698 3.963287 4.084132 10.962290 4.120352 45 H 2.510911 4.179302 2.755024 9.206302 3.738938 46 H 5.626183 6.940564 3.005897 9.654599 6.647225 47 H 6.630826 7.919945 3.470584 10.541516 7.735750 48 H 6.094848 6.952460 4.187747 11.337948 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563563 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457213 2.975926 2.527143 1.506716 2.481795 17 C 7.231259 4.806210 4.827134 3.916586 4.667180 18 C 6.671949 4.391133 4.280203 3.673765 4.351443 19 C 10.336875 8.958726 8.936014 8.923499 9.275032 20 C 7.371750 5.364802 5.292375 4.938437 5.488201 21 C 8.350973 6.398482 6.529390 6.144782 6.774789 22 C 9.221291 7.474607 7.595047 7.342057 7.890842 23 C 9.219793 7.666254 7.631691 7.541355 7.940121 24 C 8.340883 6.828314 6.606650 6.600962 6.881524 25 C 7.374057 5.634967 5.353970 5.240916 5.571479 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715944 3.580502 2.535355 3.621629 3.665332 28 C 4.381832 4.716009 3.805715 4.764997 4.657180 29 C 4.702327 5.073128 4.347236 5.118540 5.097985 30 C 4.384551 4.384827 3.844026 4.417014 4.640880 31 C 3.694737 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342234 2.648809 1.931196 2.502542 3.100609 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155255 5.767185 5.886481 4.952467 5.664031 37 H 8.594325 6.548006 6.815924 6.306833 7.048563 38 H 10.055346 8.333216 8.554548 8.271961 8.869206 39 H 8.587911 7.285922 6.949520 7.077622 7.224052 40 H 6.829133 5.151082 4.640606 4.617626 4.799063 41 H 3.990295 3.823664 2.730554 3.865592 3.818440 42 H 5.532902 6.119875 5.430001 6.168892 6.061743 43 H 5.036894 5.061328 4.689296 5.087905 5.351952 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718300 3.028497 2.501374 3.717409 1.398650 22 C 5.973419 4.403353 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306993 6.776828 27 C 4.879856 7.248543 6.572462 10.556397 7.393287 28 C 6.129544 8.535117 7.920948 11.893988 8.770884 29 C 6.575779 8.987957 8.559433 12.933103 9.559751 30 C 5.868212 8.213349 7.964285 12.739834 9.098862 31 C 4.528702 6.855403 6.612108 11.493207 7.768670 32 H 6.751822 7.928914 7.026123 8.816048 7.098788 33 H 5.744781 7.656054 7.228768 11.259708 8.076923 34 H 2.467275 4.218276 3.204009 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821454 2.743438 2.723897 4.582590 2.157506 38 H 6.860569 5.068645 4.645480 2.670945 3.401848 39 H 6.182565 5.870462 4.631784 2.673000 3.401125 40 H 3.779623 4.020349 2.684838 4.592614 2.146828 41 H 4.903423 7.154519 6.304343 9.804177 6.939061 42 H 7.639337 10.053452 9.635282 13.952130 10.629982 43 H 6.507181 8.765592 8.657463 13.625003 9.866910 44 H 3.397388 5.168265 5.019744 9.875350 6.133305 45 H 2.561055 3.946415 3.543888 8.121148 4.481842 46 H 2.769888 4.797991 4.201688 8.595278 5.103366 47 H 2.685929 4.466467 4.389509 9.436558 5.581866 48 H 3.436698 5.699851 5.407990 10.257107 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082109 9.041509 7.941064 6.731888 27 C 8.716792 9.626878 9.388699 8.175417 7.089915 28 C 10.096960 11.008863 10.748982 9.515137 8.452047 29 C 10.847968 11.858900 11.725688 10.547445 9.403848 30 C 10.320664 11.430102 11.458562 10.375076 9.144382 31 C 8.965948 10.097708 10.184755 9.151921 7.891069 32 H 7.860138 8.297170 8.025968 7.273316 6.779001 33 H 9.084999 10.039382 10.092986 9.195252 8.148730 34 H 5.125513 6.013255 5.855762 4.742144 3.559079 35 H 6.797691 8.066538 8.396159 7.543695 6.170761 36 H 2.929148 4.245963 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281464 9.077285 8.707453 7.441514 6.456912 42 H 11.925002 12.925365 12.764088 11.565585 10.443186 43 H 11.041039 12.202616 12.315037 11.278524 10.015369 44 H 7.088313 8.241857 8.554295 7.783682 6.553530 45 H 5.413200 6.510409 6.809712 6.096521 4.911469 46 H 6.457079 7.444782 7.323669 6.168461 4.938083 47 H 6.777590 7.933572 8.086916 7.122885 5.810679 48 H 7.837590 8.941643 8.944138 7.835871 6.553265 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647902 6.481404 7.248881 7.254954 33 H 3.143349 3.631255 4.037484 4.053792 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041555 4.089583 36 H 7.308632 8.323805 9.604951 10.027240 9.208452 37 H 8.336690 9.153072 10.518483 11.155169 10.503845 38 H 10.057376 10.647612 12.031190 12.851075 12.375875 39 H 8.167569 8.218626 9.506685 10.631968 10.600595 40 H 5.917567 6.159538 7.499997 8.501766 8.334655 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650639 4.732857 5.439512 5.223026 47 H 4.010414 4.727005 5.639298 5.963908 5.412873 48 H 2.673588 3.195732 3.931863 4.243823 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436607 4.953890 4.925409 0.000000 35 H 2.823180 7.125533 4.807307 3.501508 0.000000 36 H 7.853494 8.734464 8.586612 5.257774 5.208230 37 H 9.127870 8.318807 9.264453 5.652934 6.806475 38 H 11.028377 9.047225 10.877932 7.035135 8.933804 39 H 9.452435 7.325281 9.465526 5.024956 8.083094 40 H 7.139323 6.424739 7.563044 2.775568 5.630847 41 H 3.363095 5.297697 4.176869 3.177367 4.518861 42 H 3.383894 8.033411 4.818172 6.932242 6.048320 43 H 2.131928 8.044218 4.130810 6.555809 4.557424 44 H 2.788376 5.156169 2.700323 3.637923 2.575058 45 H 4.093895 4.587231 3.794582 2.552576 3.023260 46 H 4.244815 7.389568 6.232602 2.674067 3.059627 47 H 4.434442 8.579521 6.846442 3.908778 2.518378 48 H 3.076379 7.890698 5.746281 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317553 0.000000 38 H 4.709891 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741760 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829122 10.120253 7.382027 5.480834 42 H 11.088653 12.237551 13.922638 11.609440 9.520994 43 H 9.711314 11.140036 13.116349 11.557229 9.248364 44 H 6.064027 7.097153 9.046841 8.298495 6.114092 45 H 4.854905 5.511971 7.326731 6.668215 4.602270 46 H 5.806260 6.889200 8.469994 6.394402 4.056899 47 H 5.354064 6.961434 8.863526 7.541227 5.151384 48 H 6.693214 8.111946 9.929910 8.103410 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499712 0.000000 45 H 4.572658 7.183338 6.061997 1.771437 0.000000 46 H 3.491632 6.394372 6.056845 4.763876 4.403374 47 H 4.895419 6.878313 5.991851 4.922465 4.823800 48 H 3.557343 5.139902 4.555416 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938812775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2406 71. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000439 -0.000000484 2 9 0.000000115 0.000000088 -0.000000020 3 9 0.000000617 0.000000852 0.000000351 4 8 0.000000174 0.000000198 0.000000080 5 7 -0.000000361 0.000000219 0.000000460 6 7 -0.000000099 -0.000000042 0.000000537 7 7 -0.000000361 0.000000271 0.000000907 8 7 -0.000000029 -0.000000249 -0.000000213 9 7 -0.000000446 -0.000000452 -0.000000103 10 6 -0.000000346 0.000000386 0.000000686 11 6 -0.000000031 0.000000242 0.000000408 12 6 -0.000000195 -0.000000045 0.000000147 13 6 0.000000069 0.000000084 0.000000014 14 6 0.000000175 0.000000018 -0.000000221 15 6 0.000000361 0.000000090 -0.000000368 16 6 -0.000000035 -0.000000208 -0.000000373 17 6 -0.000000161 -0.000000570 -0.000000492 18 6 -0.000000146 -0.000000386 -0.000000217 19 6 -0.000000197 -0.000000523 0.000000014 20 6 -0.000000200 -0.000000400 -0.000000255 21 6 -0.000000355 -0.000000522 -0.000000409 22 6 -0.000000493 -0.000000500 -0.000000216 23 6 -0.000000371 -0.000000412 -0.000000214 24 6 -0.000000182 -0.000000306 -0.000000282 25 6 -0.000000178 -0.000000254 -0.000000168 26 6 0.000000228 0.000000309 0.000000096 27 6 0.000000387 0.000000490 0.000000188 28 6 0.000000467 0.000000671 0.000000279 29 6 0.000000494 0.000000641 0.000000222 30 6 0.000000358 0.000000437 0.000000138 31 6 0.000000214 0.000000297 0.000000074 32 1 -0.000000429 0.000000258 0.000000849 33 1 -0.000000145 0.000000275 0.000000557 34 1 0.000000068 0.000000067 0.000000017 35 1 0.000000124 -0.000000077 -0.000000263 36 1 -0.000000277 -0.000000683 -0.000000572 37 1 -0.000000403 -0.000000654 -0.000000355 38 1 -0.000000502 -0.000000683 -0.000000247 39 1 -0.000000064 -0.000000196 -0.000000068 40 1 0.000000017 -0.000000156 -0.000000158 41 1 0.000000366 0.000000522 0.000000223 42 1 0.000000577 0.000000772 0.000000291 43 1 0.000000343 0.000000414 0.000000113 44 1 -0.000000192 -0.000000031 0.000000142 45 1 -0.000000227 -0.000000138 0.000000152 46 1 0.000000434 0.000000141 -0.000000334 47 1 0.000000428 -0.000000020 -0.000000562 48 1 0.000000488 0.000000204 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000907 RMS 0.000000357 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 0.000000107 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= 4.05D-11 DEPred=-3.21D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.24999596D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36376 0.63624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R37 2.64153 0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 0.00000 -0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 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-0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 -0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D108 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.066003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973908 7.928228 6.666786 2 9 0 -2.010740 10.807688 2.820765 3 9 0 2.349008 9.406354 -0.071954 4 8 0 1.087308 8.425767 4.448294 5 7 0 1.127538 11.186766 5.096725 6 7 0 2.119167 10.907661 5.972507 7 7 0 2.735352 12.581979 4.589416 8 7 0 -0.487349 7.382556 6.488940 9 7 0 3.761476 4.252755 11.999764 10 6 0 3.055891 11.767484 5.628266 11 6 0 1.517493 12.184082 4.282648 12 6 0 -0.104801 10.428548 5.106726 13 6 0 -0.056367 9.192569 4.169298 14 6 0 -1.346837 8.332256 4.367483 15 6 0 -1.354432 7.107847 3.441622 16 6 0 -1.471175 7.876920 5.798358 17 6 0 -2.190571 7.235614 8.031516 18 6 0 -0.870983 7.018640 7.765207 19 6 0 2.981978 4.723823 11.286255 20 6 0 0.123612 6.437373 8.684353 21 6 0 -0.112484 6.380334 10.061752 22 6 0 0.818381 5.817815 10.916926 23 6 0 2.013418 5.306431 10.402805 24 6 0 2.264324 5.366713 9.029865 25 6 0 1.324685 5.928408 8.182154 26 6 0 0.058719 9.653789 2.719804 27 6 0 1.168854 9.310346 1.952772 28 6 0 1.266853 9.753455 0.645386 29 6 0 0.295522 10.538320 0.050610 30 6 0 -0.817126 10.888814 0.804698 31 6 0 -0.912046 10.444215 2.109793 32 1 0 4.002411 11.814527 6.147878 33 1 0 0.888651 12.583469 3.500068 34 1 0 0.945318 8.005930 5.317355 35 1 0 -2.208104 8.961269 4.132527 36 1 0 -2.740516 7.011505 8.932592 37 1 0 -1.024865 6.794579 10.475508 38 1 0 0.629608 5.779429 11.983390 39 1 0 3.192190 4.971479 8.633068 40 1 0 1.514436 5.970855 7.116923 41 1 0 1.950847 8.701009 2.384533 42 1 0 0.412439 10.864236 -0.975667 43 1 0 -1.611961 11.500814 0.395490 44 1 0 -0.927131 11.085603 4.823356 45 1 0 -0.254337 10.104954 6.136241 46 1 0 -0.464722 6.500676 3.615404 47 1 0 -2.238559 6.494287 3.627260 48 1 0 -1.365828 7.414836 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233238 4.794381 0.000000 5 N 5.468549 3.895188 5.601527 2.836406 0.000000 6 N 5.941251 5.196115 6.232356 3.089944 1.352118 7 N 7.653007 5.366714 5.653515 4.473261 2.188389 8 N 2.551933 5.244784 7.428729 2.780660 4.360979 9 N 9.344258 12.670425 13.201555 9.032713 10.132625 10 C 7.223357 5.871458 6.210244 4.053976 2.082861 11 C 6.630920 4.059556 5.231610 3.786480 1.345149 12 C 4.113048 3.000329 5.821064 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701001 3.808547 5.598556 2.951678 5.053427 16 C 1.736377 4.212671 7.168929 2.944443 4.266226 17 C 1.719250 6.320125 9.538665 5.000043 5.935861 18 C 2.540900 6.332728 8.802876 4.100832 5.337430 19 C 8.190256 11.558770 12.301857 8.003241 9.138865 20 C 3.985957 7.618187 9.510003 4.777721 6.036197 21 C 4.702076 8.696938 10.858533 6.093784 7.020750 22 C 6.074454 9.922226 11.660872 6.979751 7.924390 23 C 6.760553 10.195342 11.253558 6.785582 7.969793 24 C 6.291627 9.296951 9.958363 5.633291 7.115820 25 C 4.977301 7.979783 9.015301 4.498317 6.099924 26 C 5.268117 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648917 3.661571 28 C 7.587672 4.072628 1.343918 4.032010 4.678484 29 C 7.827869 3.614576 2.348014 4.942614 5.155192 30 C 6.912369 2.344317 3.604249 4.792626 4.721439 31 C 5.598897 1.358205 4.058528 3.679693 3.692296 32 H 8.002600 6.945602 6.871634 4.782269 3.124723 33 H 6.827791 3.467177 4.998604 4.269084 2.134750 34 H 4.145761 4.777142 5.742490 0.975546 3.193681 35 H 2.841847 2.273529 6.216352 3.353538 4.124200 36 H 2.455347 7.231736 10.616987 6.063110 6.863565 37 H 4.426092 8.698970 11.377757 6.591612 7.270176 38 H 6.772661 10.780006 12.705992 7.999391 8.770027 39 H 7.115434 9.742417 9.805941 5.820220 7.443003 40 H 4.917232 7.367414 8.011187 3.651110 5.606837 41 H 6.571765 4.508056 2.586576 2.254012 3.769989 42 H 8.859716 4.504208 2.586969 5.985059 6.122853 43 H 7.344891 2.553704 4.504946 5.759096 5.450238 44 H 4.190053 2.293865 6.125114 3.357583 2.075242 45 H 3.523590 3.817220 6.768097 2.732919 2.039728 46 H 4.200577 4.644564 5.473268 2.609306 5.166144 47 H 3.440297 4.394061 6.573439 3.932697 5.958968 48 H 4.593686 3.479808 4.883598 3.355286 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414407 6.405310 0.000000 9 N 9.127583 11.195632 7.630030 0.000000 10 C 1.317288 1.358439 5.702885 9.877500 0.000000 11 C 2.201565 1.317425 5.651705 11.291382 2.085883 12 C 2.434165 3.601575 3.366738 10.030079 3.471991 13 C 3.305458 4.411155 2.973656 10.014684 4.294755 14 C 4.606734 5.896920 2.478150 10.049324 5.724891 15 C 5.736712 6.928917 3.180164 10.371397 6.778243 16 C 4.701731 6.426040 1.299698 8.886656 5.971578 17 C 6.024723 8.043406 2.302629 7.750568 7.337494 18 C 5.222954 7.351329 1.381473 6.858664 6.522145 19 C 8.198793 10.327589 6.489940 1.156987 9.035013 20 C 5.596411 7.832361 2.467080 5.385032 6.807937 21 C 6.496066 8.747401 3.729606 4.825977 7.662622 22 C 7.214281 9.458651 4.874465 3.504820 8.268914 23 C 7.142303 9.340786 5.087481 2.591568 8.101122 24 C 6.330135 8.485253 4.253425 3.507516 7.291593 25 C 5.505152 7.692058 2.874889 4.829069 6.604107 26 C 4.049409 4.385671 4.434306 11.357783 4.680800 27 C 4.428632 4.484349 5.199635 11.543092 4.807045 28 C 5.516961 5.070741 6.545648 12.860901 5.664456 29 C 6.207331 5.543471 7.212754 13.939277 6.343557 30 C 5.943772 5.459945 6.686793 13.796028 6.248130 31 C 4.931896 4.901233 5.360135 12.569309 5.465823 32 H 2.097562 2.150169 6.317961 9.564676 1.080791 33 H 3.230396 2.144058 6.154366 12.243315 3.145152 34 H 3.197997 4.967328 1.952880 8.165272 4.324404 35 H 5.089131 6.144595 3.317532 10.940723 6.149937 36 H 6.896278 8.937476 3.344529 7.700270 8.193670 37 H 6.861443 9.070794 4.065386 5.629680 8.054695 38 H 8.040413 10.265461 5.831517 3.484193 9.062629 39 H 6.593042 8.630152 4.893831 3.489312 7.431897 40 H 5.103669 7.182332 2.528716 5.642978 6.180056 41 H 4.215591 4.531985 4.952703 10.747931 4.598499 42 H 7.154853 6.270304 8.285654 14.942876 7.170468 43 H 6.736191 6.136535 7.440089 14.699230 7.017256 44 H 3.260697 3.963288 4.084132 10.962285 4.120352 45 H 2.510910 4.179301 2.755022 9.206297 3.738937 46 H 5.626183 6.940563 3.005899 9.654605 6.647224 47 H 6.630824 7.919945 3.470586 10.541523 7.735750 48 H 6.094848 6.952461 4.187748 11.337953 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800849 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231258 4.806210 4.827134 3.916586 4.667181 18 C 6.671943 4.391130 4.280202 3.673765 4.351445 19 C 10.336861 8.958720 8.936012 8.923499 9.275036 20 C 7.371742 5.364798 5.292373 4.938438 5.488204 21 C 8.350950 6.398466 6.529382 6.144780 6.774794 22 C 9.221267 7.474593 7.595040 7.342056 7.890847 23 C 9.219780 7.666249 7.631689 7.541355 7.940125 24 C 8.340884 6.828319 6.606655 6.600965 6.881526 25 C 7.374062 5.634975 5.353977 5.240919 5.571481 26 C 3.312534 2.514833 1.525451 2.537102 2.999973 27 C 3.715942 3.580502 2.535355 3.621629 3.665331 28 C 4.381831 4.716009 3.805715 4.764997 4.657179 29 C 4.702328 5.073127 4.347236 5.118540 5.097985 30 C 4.384552 4.384826 3.844026 4.417014 4.640880 31 C 3.694739 3.103788 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221409 6.626498 7.627085 33 H 1.080455 2.865655 3.583173 4.880843 5.917539 34 H 4.342229 2.648809 1.931196 2.502543 3.100609 35 H 4.928401 2.743330 2.164446 1.092082 2.154363 36 H 8.155254 5.767185 5.886481 4.952468 5.664032 37 H 8.594291 6.547981 6.815910 6.306828 7.048567 38 H 10.055314 8.333196 8.554537 8.271958 8.869211 39 H 8.587922 7.285934 6.949529 7.077627 7.224054 40 H 6.829152 5.151101 4.640620 4.617631 4.799062 41 H 3.990293 3.823665 2.730554 3.865591 3.818438 42 H 5.532902 6.119874 5.430001 6.168892 6.061743 43 H 5.036897 5.061327 4.689296 5.087905 5.351953 44 H 2.734083 1.090068 2.183941 2.822214 4.232531 45 H 3.301206 1.089483 2.177270 2.732127 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246037 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306992 6.776827 27 C 4.879856 7.248543 6.572462 10.556397 7.393287 28 C 6.129544 8.535117 7.920948 11.893988 8.770884 29 C 6.575779 8.987957 8.559432 12.933102 9.559750 30 C 5.868213 8.213350 7.964284 12.739832 9.098861 31 C 4.528702 6.855403 6.612107 11.493205 7.768668 32 H 6.751819 7.928906 7.026112 8.816024 7.098772 33 H 5.744782 7.656055 7.228765 11.259696 8.076917 34 H 2.467275 4.218276 3.204008 7.109710 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821450 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670944 3.401847 39 H 6.182568 5.870459 4.631784 2.673000 3.401125 40 H 3.779626 4.020345 2.684837 4.592614 2.146828 41 H 4.903423 7.154519 6.304343 9.804177 6.939061 42 H 7.639337 10.053452 9.635281 13.952129 10.629982 43 H 6.507181 8.765592 8.657462 13.625000 9.866909 44 H 3.397390 5.168267 5.019744 9.875345 6.133302 45 H 2.561054 3.946414 3.543885 8.121142 4.481838 46 H 2.769888 4.797992 4.201690 8.595283 5.103370 47 H 2.685929 4.466468 4.389512 9.436565 5.581870 48 H 3.436698 5.699852 5.407992 10.257112 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384571 0.000000 26 C 8.040461 9.082102 9.041507 7.941069 6.731894 27 C 8.716785 9.626872 9.388699 8.175423 7.089922 28 C 10.096953 11.008857 10.748982 9.515143 8.452054 29 C 10.847961 11.858894 11.725687 10.547450 9.403854 30 C 10.320656 11.430094 11.458561 10.375080 9.144388 31 C 8.965940 10.097700 10.184753 9.151926 7.891074 32 H 7.860103 8.297133 8.025946 7.273314 6.779004 33 H 9.084979 10.039362 10.092975 9.195254 8.148735 34 H 5.125506 6.013248 5.855760 4.742149 3.559086 35 H 6.797688 8.066535 8.396158 7.543697 6.170764 36 H 2.929152 4.245965 5.260103 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281458 9.077280 8.707454 7.441521 6.456919 42 H 11.924996 12.925359 12.764087 11.565591 10.443193 43 H 11.041031 12.202608 12.315035 11.278528 10.015375 44 H 7.088300 8.241844 8.554291 7.783688 6.553538 45 H 5.413184 6.510394 6.809706 6.096527 4.911478 46 H 6.457085 7.444788 7.323674 6.168464 4.938084 47 H 6.777600 7.933582 8.086922 7.122887 5.810679 48 H 7.837593 8.941647 8.944142 7.835874 6.553267 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654483 5.647909 6.481413 7.248890 7.254961 33 H 3.143346 3.631249 4.037477 4.053788 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308632 8.323805 9.604951 10.027240 9.208453 37 H 8.336676 9.153060 10.518471 11.155156 10.503831 38 H 10.057365 10.647603 12.031180 12.851065 12.375863 39 H 8.167579 8.218637 9.506697 10.631979 10.600605 40 H 5.917581 6.159552 7.500010 8.501779 8.334667 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903429 4.957166 4.024976 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319369 3.650639 4.732857 5.439512 5.223027 47 H 4.010414 4.727004 5.639297 5.963908 5.412873 48 H 2.673587 3.195730 3.931862 4.243823 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953887 4.925404 0.000000 35 H 2.823180 7.125533 4.807310 3.501509 0.000000 36 H 7.853495 8.734455 8.586614 5.257774 5.208230 37 H 9.127856 8.318759 9.264424 5.652922 6.806468 38 H 11.028365 9.047176 10.877904 7.035126 8.933799 39 H 9.452444 7.325293 9.465535 5.024966 8.083098 40 H 7.139335 6.424762 7.563062 2.775585 5.630853 41 H 3.363095 5.297705 4.176862 3.177368 4.518860 42 H 3.383894 8.033420 4.818168 6.932243 6.048320 43 H 2.131928 8.044225 4.130811 6.555810 4.557424 44 H 2.788374 5.156168 2.700325 3.637923 2.575059 45 H 4.093893 4.587229 3.794583 2.552577 3.023259 46 H 4.244816 7.389568 6.232599 2.674068 3.059627 47 H 4.434442 8.579520 6.846441 3.908779 2.518377 48 H 3.076379 7.890699 5.746279 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280798 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829111 10.120244 7.382039 5.480849 42 H 11.088654 12.237538 13.922628 11.609451 9.521007 43 H 9.711315 11.140021 13.116337 11.557238 9.248376 44 H 6.064030 7.097130 9.046823 8.298507 6.114110 45 H 4.854904 5.511945 7.326710 6.668228 4.602290 46 H 5.806261 6.889206 8.470002 6.394403 4.056896 47 H 5.354066 6.961445 8.863538 7.541226 5.151378 48 H 6.693216 8.111949 9.929914 8.103412 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955847 4.499709 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491630 6.394372 6.056846 4.763877 4.403374 47 H 4.895418 6.878312 5.991851 4.922466 4.823800 48 H 3.557340 5.139901 4.555417 4.423385 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940722429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000018 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3046 2477. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000429 -0.000000478 2 9 0.000000079 0.000000104 -0.000000048 3 9 0.000000615 0.000000839 0.000000342 4 8 0.000000178 0.000000177 0.000000056 5 7 -0.000000137 0.000000182 0.000000241 6 7 -0.000000265 0.000000114 0.000000716 7 7 -0.000000342 0.000000268 0.000000620 8 7 -0.000000068 -0.000000188 -0.000000225 9 7 -0.000000393 -0.000000466 -0.000000076 10 6 -0.000000308 0.000000193 0.000000738 11 6 -0.000000324 0.000000360 0.000000653 12 6 -0.000000136 -0.000000047 0.000000117 13 6 0.000000053 0.000000104 0.000000117 14 6 0.000000187 -0.000000033 -0.000000236 15 6 0.000000317 0.000000054 -0.000000395 16 6 0.000000030 -0.000000195 -0.000000285 17 6 -0.000000109 -0.000000494 -0.000000510 18 6 -0.000000141 -0.000000456 -0.000000261 19 6 -0.000000362 -0.000000457 -0.000000103 20 6 -0.000000200 -0.000000379 -0.000000363 21 6 -0.000000368 -0.000000611 -0.000000315 22 6 -0.000000512 -0.000000566 -0.000000235 23 6 -0.000000283 -0.000000442 -0.000000169 24 6 -0.000000188 -0.000000203 -0.000000252 25 6 -0.000000049 -0.000000228 -0.000000170 26 6 0.000000276 0.000000275 0.000000121 27 6 0.000000390 0.000000480 0.000000206 28 6 0.000000447 0.000000687 0.000000285 29 6 0.000000485 0.000000627 0.000000201 30 6 0.000000365 0.000000454 0.000000132 31 6 0.000000243 0.000000308 0.000000046 32 1 -0.000000369 0.000000263 0.000000858 33 1 -0.000000076 0.000000281 0.000000623 34 1 0.000000072 0.000000093 -0.000000022 35 1 0.000000105 -0.000000085 -0.000000229 36 1 -0.000000300 -0.000000694 -0.000000571 37 1 -0.000000461 -0.000000738 -0.000000346 38 1 -0.000000561 -0.000000749 -0.000000277 39 1 -0.000000041 -0.000000119 -0.000000076 40 1 0.000000049 -0.000000102 -0.000000119 41 1 0.000000365 0.000000526 0.000000237 42 1 0.000000575 0.000000770 0.000000305 43 1 0.000000336 0.000000419 0.000000119 44 1 -0.000000125 -0.000000068 0.000000178 45 1 -0.000000253 -0.000000128 0.000000112 46 1 0.000000433 0.000000146 -0.000000338 47 1 0.000000441 -0.000000023 -0.000000570 48 1 0.000000486 0.000000174 -0.000000354 ------------------------------------------------------------------- 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 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.32D-11 DEPred=-3.07D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.04234713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91026 0.08974 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 3.28128 0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 -0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -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 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.491604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928244 6.666792 2 9 0 -2.010741 10.807682 2.820761 3 9 0 2.349014 9.406355 -0.071951 4 8 0 1.087312 8.425771 4.448298 5 7 0 1.127534 11.186775 5.096720 6 7 0 2.119167 10.907674 5.972500 7 7 0 2.735339 12.581996 4.589406 8 7 0 -0.487347 7.382556 6.488942 9 7 0 3.761468 4.252729 11.999760 10 6 0 3.055885 11.767502 5.628255 11 6 0 1.517481 12.184094 4.282643 12 6 0 -0.104801 10.428551 5.106725 13 6 0 -0.056364 9.192571 4.169300 14 6 0 -1.346834 8.332256 4.367485 15 6 0 -1.354425 7.107844 3.441627 16 6 0 -1.471172 7.876924 5.798361 17 6 0 -2.190566 7.235628 8.031523 18 6 0 -0.870981 7.018645 7.765211 19 6 0 2.981971 4.723803 11.286252 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112482 6.380333 10.061754 22 6 0 0.818380 5.817808 10.916927 23 6 0 2.013413 5.306417 10.402803 24 6 0 2.264318 5.366699 9.029864 25 6 0 1.324682 5.928401 8.182155 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168858 9.310347 1.952774 28 6 0 1.266857 9.753454 0.645387 29 6 0 0.295525 10.538314 0.050609 30 6 0 -0.817126 10.888807 0.804696 31 6 0 -0.912046 10.444210 2.109791 32 1 0 4.002407 11.814549 6.147863 33 1 0 0.888633 12.583478 3.500066 34 1 0 0.945320 8.005933 5.317357 35 1 0 -2.208102 8.961266 4.132526 36 1 0 -2.740511 7.011525 8.932600 37 1 0 -1.024861 6.794582 10.475511 38 1 0 0.629609 5.779422 11.983391 39 1 0 3.192182 4.971460 8.633065 40 1 0 1.514432 5.970847 7.116923 41 1 0 1.950853 8.701013 2.384537 42 1 0 0.412442 10.864228 -0.975668 43 1 0 -1.611962 11.500804 0.395486 44 1 0 -0.927135 11.085602 4.823355 45 1 0 -0.254334 10.104959 6.136241 46 1 0 -0.464714 6.500675 3.615413 47 1 0 -2.238551 6.494283 3.627266 48 1 0 -1.365819 7.414830 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900082 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468540 3.895186 5.601524 2.836408 0.000000 6 N 5.941246 5.196114 6.232350 3.089945 1.352118 7 N 7.652998 5.366709 5.653512 4.473266 2.188389 8 N 2.551933 5.244785 7.428730 2.780661 4.360987 9 N 9.344258 12.670431 13.201557 9.032717 10.132648 10 C 7.223351 5.871454 6.210236 4.053979 2.082861 11 C 6.630909 4.059551 5.231613 3.786486 1.345149 12 C 4.113038 3.000330 5.821064 2.421939 1.446947 13 C 4.043269 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875506 2.437281 3.847409 15 C 3.701007 3.808547 5.598557 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266226 17 C 1.719250 6.320122 9.538665 5.000042 5.935858 18 C 2.540900 6.332728 8.802876 4.100832 5.337435 19 C 8.190255 11.558776 12.301858 8.003245 9.138887 20 C 3.985957 7.618189 9.510004 4.777722 6.036208 21 C 4.702076 8.696941 10.858534 6.093785 7.020761 22 C 6.074453 9.922231 11.660873 6.979753 7.924404 23 C 6.760552 10.195347 11.253559 6.785585 7.969812 24 C 6.291627 9.296955 9.958365 5.633295 7.115839 25 C 4.977301 7.979785 9.015303 4.498321 6.099940 26 C 5.268114 2.371569 3.619470 2.356631 3.023596 27 C 6.426091 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827867 3.614576 2.348014 4.942614 5.155190 30 C 6.912365 2.344316 3.604249 4.792626 4.721437 31 C 5.598893 1.358205 4.058528 3.679693 3.692294 32 H 8.002596 6.945599 6.871623 4.782271 3.124723 33 H 6.827777 3.467171 4.998613 4.269092 2.134750 34 H 4.145759 4.777142 5.742489 0.975546 3.193687 35 H 2.841846 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231732 10.616987 6.063108 6.863560 37 H 4.426092 8.698973 11.377757 6.591613 7.270182 38 H 6.772661 10.780010 12.705993 7.999393 8.770041 39 H 7.115433 9.742421 9.805943 5.820225 7.443026 40 H 4.917231 7.367416 8.011189 3.651115 5.606854 41 H 6.571765 4.508056 2.586576 2.254011 3.769987 42 H 8.859714 4.504208 2.586969 5.985059 6.122851 43 H 7.344886 2.553704 4.504946 5.759096 5.450235 44 H 4.190039 2.293867 6.125116 3.357583 2.075242 45 H 3.523581 3.817223 6.768096 2.732918 2.039728 46 H 4.200582 4.644565 5.473271 2.609306 5.166146 47 H 3.440306 4.394060 6.573441 3.932697 5.958969 48 H 4.593691 3.479809 4.883599 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414418 6.405320 0.000000 9 N 9.127613 11.195668 7.630030 0.000000 10 C 1.317288 1.358439 5.702897 9.877537 0.000000 11 C 2.201565 1.317425 5.651713 11.291409 2.085883 12 C 2.434165 3.601575 3.366742 10.030091 3.471991 13 C 3.305457 4.411156 2.973658 10.014689 4.294755 14 C 4.606736 5.896921 2.478150 10.049323 5.724892 15 C 5.736713 6.928918 3.180160 10.371387 6.778244 16 C 4.701735 6.426041 1.299698 8.886656 5.971581 17 C 6.024724 8.043404 2.302629 7.750568 7.337495 18 C 5.222964 7.351337 1.381473 6.858664 6.522155 19 C 8.198821 10.327622 6.489940 1.156987 9.035048 20 C 5.596428 7.832377 2.467080 5.385032 6.807956 21 C 6.496082 8.747417 3.729606 4.825977 7.662641 22 C 7.214301 9.458673 4.874465 3.504821 8.268938 23 C 7.142328 9.340814 5.087481 2.591568 8.101153 24 C 6.330162 8.485283 4.253425 3.507516 7.291625 25 C 5.505175 7.692082 2.874889 4.829069 6.604133 26 C 4.049406 4.385668 4.434308 11.357787 4.680796 27 C 4.428627 4.484348 5.199636 11.543095 4.807040 28 C 5.516955 5.070737 6.545649 12.860904 5.664449 29 C 6.207325 5.543465 7.212755 13.939281 6.343550 30 C 5.943768 5.459939 6.686794 13.796032 6.248123 31 C 4.931893 4.901228 5.360136 12.569314 5.465818 32 H 2.097562 2.150169 6.317974 9.564720 1.080791 33 H 3.230396 2.144058 6.154372 12.243339 3.145152 34 H 3.198004 4.967336 1.952881 8.165276 4.324412 35 H 5.089132 6.144593 3.317532 10.940724 6.149937 36 H 6.896277 8.937472 3.344529 7.700270 8.193670 37 H 6.861454 9.070805 4.065387 5.629680 8.054708 38 H 8.040433 10.265482 5.831517 3.484193 9.062653 39 H 6.593072 8.630187 4.893830 3.489312 7.431934 40 H 5.103692 7.182356 2.528715 5.642978 6.180082 41 H 4.215585 4.531986 4.952705 10.747933 4.598495 42 H 7.154847 6.270298 8.285654 14.942879 7.170460 43 H 6.736187 6.136527 7.440090 14.699235 7.017250 44 H 3.260697 3.963287 4.084133 10.962296 4.120352 45 H 2.510911 4.179301 2.755027 9.206308 3.738938 46 H 5.626184 6.940567 3.005893 9.654592 6.647226 47 H 6.630826 7.919946 3.470581 10.541510 7.735751 48 H 6.094848 6.952461 4.187744 11.337943 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527142 1.506716 2.481795 17 C 7.231253 4.806205 4.827132 3.916586 4.667183 18 C 6.671948 4.391131 4.280202 3.673765 4.351442 19 C 10.336887 8.958731 8.936016 8.923498 9.275027 20 C 7.371754 5.364803 5.292376 4.938437 5.488198 21 C 8.350961 6.398471 6.529384 6.144780 6.774789 22 C 9.221283 7.474600 7.595043 7.342055 7.890841 23 C 9.219802 7.666259 7.631693 7.541354 7.940116 24 C 8.340908 6.828329 6.606659 6.600963 6.881517 25 C 7.374081 5.634983 5.353980 5.240918 5.571472 26 C 3.312535 2.514833 1.525451 2.537102 2.999974 27 C 3.715945 3.580502 2.535355 3.621629 3.665333 28 C 4.381832 4.716009 3.805715 4.764998 4.657181 29 C 4.702327 5.073127 4.347236 5.118540 5.097986 30 C 4.384550 4.384826 3.844026 4.417014 4.640881 31 C 3.694737 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342238 2.648810 1.931196 2.502542 3.100606 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155248 5.767178 5.886479 4.952468 5.664035 37 H 8.594298 6.547984 6.815911 6.306829 7.048565 38 H 10.055330 8.333203 8.554540 8.271958 8.869206 39 H 8.587950 7.285946 6.949534 7.077625 7.224043 40 H 6.829172 5.151109 4.640623 4.617629 4.799052 41 H 3.990297 3.823664 2.730554 3.865592 3.818440 42 H 5.532901 6.119875 5.430001 6.168892 6.061744 43 H 5.036893 5.061328 4.689296 5.087905 5.351953 44 H 2.734081 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732129 4.177779 46 H 6.056034 4.216842 2.778461 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767534 10.306996 6.776828 27 C 4.879857 7.248543 6.572462 10.556400 7.393288 28 C 6.129544 8.535117 7.920948 11.893991 8.770885 29 C 6.575779 8.987956 8.559432 12.933105 9.559751 30 C 5.868212 8.213348 7.964284 12.739837 9.098862 31 C 4.528701 6.855401 6.612107 11.493210 7.768670 32 H 6.751823 7.928909 7.026124 8.816066 7.098794 33 H 5.744780 7.656047 7.228767 11.259718 8.076926 34 H 2.467274 4.218275 3.204009 7.109714 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304344 9.804179 6.939062 42 H 7.639337 10.053451 9.635282 13.952133 10.629983 43 H 6.507180 8.765590 8.657462 13.625005 9.866910 44 H 3.397385 5.168258 5.019742 9.875355 6.133305 45 H 2.561054 3.946409 3.543886 8.121153 4.481844 46 H 2.769888 4.797994 4.201686 8.595271 5.103362 47 H 2.685930 4.466472 4.389509 9.436552 5.581864 48 H 3.436698 5.699854 5.407989 10.257102 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082105 9.041511 7.941072 6.731897 27 C 8.716786 9.626873 9.388702 8.175425 7.089924 28 C 10.096954 11.008859 10.748984 9.515145 8.452056 29 C 10.847963 11.858896 11.725690 10.547453 9.403856 30 C 10.320658 11.430097 11.458564 10.375083 9.144390 31 C 8.965942 10.097703 10.184757 9.151929 7.891076 32 H 7.860125 8.297162 8.025982 7.273352 6.779034 33 H 9.084987 10.039375 10.092994 9.195274 8.148751 34 H 5.125507 6.013250 5.855764 4.742153 3.559090 35 H 6.797689 8.066537 8.396159 7.543697 6.170764 36 H 2.929151 4.245965 5.260103 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281459 9.077281 8.707455 7.441523 6.456921 42 H 11.924997 12.925361 12.764090 11.565593 10.443194 43 H 11.041033 12.202611 12.315039 11.278531 10.015377 44 H 7.088303 8.241850 8.554299 7.783697 6.553544 45 H 5.413189 6.510402 6.809716 6.096537 4.911486 46 H 6.457078 7.444779 7.323663 6.168451 4.938073 47 H 6.777594 7.933574 8.086911 7.122874 5.810668 48 H 7.837589 8.941641 8.944133 7.835865 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647902 6.481404 7.248880 7.254953 33 H 3.143349 3.631256 4.037485 4.053792 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308631 8.323804 9.604950 10.027238 9.208450 37 H 8.336678 9.153061 10.518471 11.155157 10.503833 38 H 10.057368 10.647605 12.031182 12.851068 12.375867 39 H 8.167583 8.218641 9.506699 10.631981 10.600608 40 H 5.917583 6.159554 7.500012 8.501781 8.334668 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319371 3.650642 4.732860 5.439515 5.223029 47 H 4.010414 4.727006 5.639299 5.963909 5.412873 48 H 2.673588 3.195731 3.931863 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953895 4.925411 0.000000 35 H 2.823179 7.125533 4.807306 3.501508 0.000000 36 H 7.853492 8.734457 8.586604 5.257773 5.208230 37 H 9.127858 8.318776 9.264427 5.652923 6.806470 38 H 11.028369 9.047204 10.877916 7.035128 8.933801 39 H 9.452448 7.325336 9.465560 5.024970 8.083097 40 H 7.139337 6.424792 7.563079 2.775590 5.630851 41 H 3.363095 5.297698 4.176871 3.177368 4.518860 42 H 3.383894 8.033409 4.818172 6.932242 6.048319 43 H 2.131928 8.044217 4.130809 6.555809 4.557423 44 H 2.788376 5.156168 2.700322 3.637923 2.575058 45 H 4.093895 4.587230 3.794582 2.552577 3.023262 46 H 4.244817 7.389569 6.232604 2.674063 3.059627 47 H 4.434442 8.579522 6.846442 3.908776 2.518377 48 H 3.076380 7.890698 5.746282 3.772779 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829111 10.120245 7.382042 5.480852 42 H 11.088652 12.237540 13.922630 11.609454 9.521008 43 H 9.711311 11.140024 13.116341 11.557242 9.248377 44 H 6.064019 7.097131 9.046828 8.298517 6.114116 45 H 4.854897 5.511948 7.326717 6.668239 4.602298 46 H 5.806263 6.889201 8.469994 6.394389 4.056884 47 H 5.354070 6.961443 8.863531 7.541211 5.151366 48 H 6.693218 8.111947 9.929909 8.103401 5.716835 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491634 6.394375 6.056847 4.763876 4.403373 47 H 4.895420 6.878313 5.991851 4.922464 4.823801 48 H 3.557341 5.139903 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937575313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000012 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3133 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1110 587. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000000501 -0.000000501 2 9 0.000000108 0.000000122 -0.000000015 3 9 0.000000628 0.000000820 0.000000326 4 8 0.000000201 0.000000164 0.000000089 5 7 -0.000000359 0.000000488 0.000000429 6 7 -0.000000156 -0.000000049 0.000000468 7 7 -0.000000394 0.000000418 0.000000689 8 7 -0.000000100 -0.000000088 -0.000000284 9 7 -0.000000426 -0.000000404 -0.000000089 10 6 -0.000000268 0.000000226 0.000000887 11 6 -0.000000177 -0.000000042 0.000000456 12 6 -0.000000179 -0.000000013 0.000000142 13 6 0.000000009 0.000000139 0.000000072 14 6 0.000000202 0.000000094 -0.000000213 15 6 0.000000319 0.000000062 -0.000000365 16 6 0.000000106 -0.000000298 -0.000000273 17 6 -0.000000198 -0.000000607 -0.000000519 18 6 -0.000000127 -0.000000379 -0.000000266 19 6 -0.000000284 -0.000000500 -0.000000072 20 6 -0.000000214 -0.000000404 -0.000000321 21 6 -0.000000378 -0.000000647 -0.000000288 22 6 -0.000000494 -0.000000568 -0.000000243 23 6 -0.000000321 -0.000000418 -0.000000177 24 6 -0.000000163 -0.000000208 -0.000000219 25 6 -0.000000053 -0.000000220 -0.000000187 26 6 0.000000245 0.000000281 0.000000115 27 6 0.000000366 0.000000449 0.000000202 28 6 0.000000412 0.000000695 0.000000285 29 6 0.000000507 0.000000636 0.000000214 30 6 0.000000373 0.000000459 0.000000163 31 6 0.000000249 0.000000294 0.000000025 32 1 -0.000000352 0.000000273 0.000000864 33 1 -0.000000067 0.000000278 0.000000614 34 1 0.000000097 0.000000082 -0.000000017 35 1 0.000000111 -0.000000077 -0.000000250 36 1 -0.000000305 -0.000000705 -0.000000571 37 1 -0.000000455 -0.000000744 -0.000000355 38 1 -0.000000550 -0.000000744 -0.000000278 39 1 -0.000000029 -0.000000099 -0.000000066 40 1 0.000000049 -0.000000097 -0.000000136 41 1 0.000000356 0.000000504 0.000000223 42 1 0.000000579 0.000000777 0.000000306 43 1 0.000000353 0.000000435 0.000000131 44 1 -0.000000160 -0.000000057 0.000000165 45 1 -0.000000243 -0.000000149 0.000000092 46 1 0.000000435 0.000000147 -0.000000337 47 1 0.000000433 -0.000000022 -0.000000565 48 1 0.000000485 0.000000196 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 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 0.000000298 RMS 0.000000061 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= -1.09D-11 DEPred=-1.49D-12 R= 7.32D+00 Trust test= 7.32D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.55690434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 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 0.000318 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.603445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973928 7.928190 6.666773 2 9 0 -2.010731 10.807714 2.820777 3 9 0 2.348988 9.406333 -0.071963 4 8 0 1.087297 8.425751 4.448286 5 7 0 1.127557 11.186744 5.096731 6 7 0 2.119187 10.907623 5.972509 7 7 0 2.735391 12.581931 4.589413 8 7 0 -0.487358 7.382563 6.488940 9 7 0 3.761503 4.252830 11.999776 10 6 0 3.055921 11.767434 5.628265 11 6 0 1.517527 12.184049 4.282647 12 6 0 -0.104790 10.428540 5.106732 13 6 0 -0.056372 9.192565 4.169299 14 6 0 -1.346850 8.332265 4.367485 15 6 0 -1.354464 7.107861 3.441615 16 6 0 -1.471187 7.876917 5.798356 17 6 0 -2.190588 7.235577 8.031502 18 6 0 -0.870994 7.018628 7.765202 19 6 0 2.981998 4.723882 11.286264 20 6 0 0.123606 6.437375 8.684350 21 6 0 -0.112517 6.380280 10.061742 22 6 0 0.818356 5.817781 10.916920 23 6 0 2.013429 5.306470 10.402809 24 6 0 2.264362 5.366806 9.029877 25 6 0 1.324715 5.928482 8.182163 26 6 0 0.058714 9.653789 2.719806 27 6 0 1.168841 9.310334 1.952768 28 6 0 1.266841 9.753447 0.645383 29 6 0 0.295519 10.538327 0.050614 30 6 0 -0.817122 10.888833 0.804708 31 6 0 -0.912044 10.444230 2.109801 32 1 0 4.002443 11.814464 6.147875 33 1 0 0.888690 12.583444 3.500069 34 1 0 0.945309 8.005919 5.317349 35 1 0 -2.208112 8.961288 4.132538 36 1 0 -2.740536 7.011455 8.932573 37 1 0 -1.024927 6.794468 10.475493 38 1 0 0.629561 5.779353 11.983378 39 1 0 3.192256 4.971629 8.633088 40 1 0 1.514489 5.970970 7.116937 41 1 0 1.950828 8.700984 2.384524 42 1 0 0.412437 10.864246 -0.975662 43 1 0 -1.611950 11.500846 0.395506 44 1 0 -0.927114 11.085605 4.823366 45 1 0 -0.254328 10.104944 6.136245 46 1 0 -0.464755 6.500683 3.615385 47 1 0 -2.238592 6.494305 3.627258 48 1 0 -1.365867 7.414856 2.394491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900111 0.000000 3 F 8.713719 5.416545 0.000000 4 O 4.654331 4.233239 4.794378 0.000000 5 N 5.468582 3.895187 5.601532 2.836404 0.000000 6 N 5.941282 5.196115 6.232361 3.089942 1.352118 7 N 7.653042 5.366712 5.653508 4.473249 2.188389 8 N 2.551933 5.244783 7.428725 2.780656 4.360963 9 N 9.344262 12.670407 13.201541 9.032699 10.132565 10 C 7.223390 5.871457 6.210245 4.053970 2.082862 11 C 6.630954 4.059552 5.231602 3.786468 1.345148 12 C 4.113080 3.000329 5.821067 2.421939 1.446947 13 C 4.043285 2.871713 4.880549 1.404926 2.497713 14 C 2.845590 2.993475 5.875503 2.437282 3.847408 15 C 3.700980 3.808548 5.598549 2.951680 5.053427 16 C 1.736378 4.212678 7.168926 2.944444 4.266229 17 C 1.719250 6.320140 9.538662 5.000048 5.935882 18 C 2.540901 6.332733 8.802873 4.100833 5.337428 19 C 8.190259 11.558755 12.301844 8.003228 9.138810 20 C 3.985959 7.618185 9.509998 4.777717 6.036177 21 C 4.702076 8.696951 10.858544 6.093800 7.020770 22 C 6.074454 9.922232 11.660879 6.979761 7.924391 23 C 6.760556 10.195331 11.253548 6.785572 7.969747 24 C 6.291632 9.296926 9.958335 5.633259 7.115733 25 C 4.977306 7.979760 9.015275 4.498284 6.099843 26 C 5.268127 2.371569 3.619470 2.356630 3.023600 27 C 6.426095 3.620120 2.345527 2.648914 3.661574 28 C 7.587676 4.072628 1.343918 4.032008 4.678487 29 C 7.827877 3.614576 2.348014 4.942612 5.155194 30 C 6.912382 2.344316 3.604249 4.792625 4.721440 31 C 5.598912 1.358205 4.058528 3.679692 3.692296 32 H 8.002632 6.945602 6.871637 4.782264 3.124724 33 H 6.827827 3.467174 4.998592 4.269072 2.134750 34 H 4.145769 4.777144 5.742487 0.975546 3.193672 35 H 2.841850 2.273536 6.216354 3.353539 4.124199 36 H 2.455346 7.231752 10.616985 6.063115 6.863590 37 H 4.426091 8.699002 11.377784 6.591646 7.270238 38 H 6.772660 10.780019 12.706009 7.999410 8.770051 39 H 7.115439 9.742377 9.805897 5.820170 7.442880 40 H 4.917240 7.367378 8.011142 3.651047 5.606715 41 H 6.571764 4.508057 2.586576 2.254008 3.769992 42 H 8.859723 4.504208 2.586969 5.985057 6.122855 43 H 7.344906 2.553703 4.504947 5.759095 5.450237 44 H 4.190091 2.293864 6.125116 3.357583 2.075243 45 H 3.523626 3.817220 6.768099 2.732920 2.039728 46 H 4.200558 4.644562 5.473252 2.609306 5.166141 47 H 3.440261 4.394067 6.573434 3.932697 5.958968 48 H 4.593666 3.479807 4.883597 3.355294 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414388 6.405290 0.000000 9 N 9.127509 11.195548 7.630030 0.000000 10 C 1.317289 1.358439 5.702866 9.877412 0.000000 11 C 2.201565 1.317425 5.651686 11.291313 2.085884 12 C 2.434166 3.601575 3.366725 10.030039 3.471992 13 C 3.305457 4.411149 2.973650 10.014666 4.294752 14 C 4.606733 5.896915 2.478151 10.049325 5.724888 15 C 5.736712 6.928910 3.180177 10.371425 6.778241 16 C 4.701733 6.426041 1.299697 8.886657 5.971579 17 C 6.024743 8.043428 2.302628 7.750572 7.337515 18 C 5.222950 7.351325 1.381473 6.858665 6.522140 19 C 8.198725 10.327514 6.489941 1.156987 9.034934 20 C 5.596386 7.832336 2.467080 5.385033 6.807911 21 C 6.496088 8.747424 3.729610 4.825976 7.662646 22 C 7.214281 9.458652 4.874468 3.504820 8.268914 23 C 7.142245 9.340725 5.087482 2.591568 8.101057 24 C 6.330026 8.485141 4.253422 3.507517 7.291472 25 C 5.505052 7.691959 2.874885 4.829070 6.604001 26 C 4.049411 4.385664 4.434302 11.357766 4.680799 27 C 4.428635 4.484342 5.199630 11.543076 4.807045 28 C 5.516964 5.070733 6.545645 12.860885 5.664456 29 C 6.207333 5.543464 7.212752 13.939261 6.343556 30 C 5.943772 5.459938 6.686791 13.796010 6.248128 31 C 4.931897 4.901227 5.360133 12.569291 5.465821 32 H 2.097562 2.150169 6.317942 9.564576 1.080792 33 H 3.230396 2.144057 6.154350 12.243252 3.145152 34 H 3.197985 4.967310 1.952878 8.165259 4.324389 35 H 5.089129 6.144592 3.317529 10.940719 6.149935 36 H 6.896304 8.937506 3.344529 7.700277 8.193699 37 H 6.861513 9.070868 4.065395 5.629678 8.054770 38 H 8.040441 10.265491 5.831521 3.484193 9.062660 39 H 6.592889 8.629990 4.893826 3.489313 7.431723 40 H 5.103520 7.182185 2.528708 5.642977 6.179899 41 H 4.215594 4.531977 4.952698 10.747916 4.598499 42 H 7.154855 6.270297 8.285652 14.942860 7.170467 43 H 6.736190 6.136528 7.440088 14.699212 7.017254 44 H 3.260698 3.963290 4.084121 10.962244 4.120354 45 H 2.510911 4.179303 2.755005 9.206255 3.738939 46 H 5.626180 6.940550 3.005917 9.654642 6.647217 47 H 6.630823 7.919939 3.470598 10.541557 7.735747 48 H 6.094853 6.952457 4.187760 11.337982 6.996744 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382156 1.552018 0.000000 14 C 4.800843 2.546286 1.563563 0.000000 15 C 5.892652 3.919338 2.561358 1.535076 0.000000 16 C 5.457213 2.975931 2.527144 1.506716 2.481794 17 C 7.231279 4.806230 4.827141 3.916585 4.667171 18 C 6.671940 4.391131 4.280202 3.673767 4.351449 19 C 10.336799 8.958683 8.935995 8.923500 9.275062 20 C 7.371720 5.364785 5.292368 4.938439 5.488217 21 C 8.350971 6.398484 6.529394 6.144786 6.774799 22 C 9.221268 7.474596 7.595045 7.342060 7.890858 23 C 9.219729 7.666218 7.631676 7.541356 7.940148 24 C 8.340789 6.828258 6.606623 6.600962 6.881559 25 C 7.373975 5.634916 5.353944 5.240916 5.571511 26 C 3.312525 2.514834 1.525451 2.537101 2.999971 27 C 3.715933 3.580504 2.535355 3.621627 3.665326 28 C 4.381822 4.716011 3.805715 4.764996 4.657174 29 C 4.702319 5.073128 4.347236 5.118541 5.097982 30 C 4.384545 4.384826 3.844026 4.417016 4.640880 31 C 3.694732 3.103788 2.557415 3.121953 3.619506 32 H 3.128973 4.458041 5.221408 6.626495 7.627084 33 H 1.080455 2.865655 3.583165 4.880838 5.917530 34 H 4.342213 2.648804 1.931195 2.502546 3.100620 35 H 4.928398 2.743328 2.164446 1.092082 2.154364 36 H 8.155283 5.767208 5.886489 4.952467 5.664019 37 H 8.594358 6.548032 6.815941 6.306839 7.048564 38 H 10.055340 8.333215 8.554552 8.271965 8.869217 39 H 8.587785 7.285848 6.949482 7.077622 7.224094 40 H 6.829023 5.151012 4.640566 4.617625 4.799105 41 H 3.990283 3.823667 2.730554 3.865587 3.818433 42 H 5.532894 6.119875 5.430001 6.168892 6.061740 43 H 5.036890 5.061326 4.689296 5.087908 5.351953 44 H 2.734086 1.090067 2.183941 2.822214 4.232531 45 H 3.301208 1.089483 2.177269 2.732126 4.177779 46 H 6.056015 4.216841 2.778457 2.167587 1.091074 47 H 6.849171 4.713826 3.512335 2.172840 1.092061 48 H 5.884241 4.246040 2.832837 2.175938 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607400 5.701692 0.000000 20 C 3.597862 2.533541 1.473743 4.228051 0.000000 21 C 4.718302 3.028496 2.501375 3.717409 1.398650 22 C 5.973420 4.403354 3.772170 2.452423 2.418872 23 C 6.320660 5.197914 4.267125 1.434582 2.793471 24 C 5.540552 4.933116 3.762762 2.453494 2.418334 25 C 4.158846 3.753472 2.486647 3.719286 1.397793 26 C 3.869799 6.254696 5.767534 10.306977 6.776822 27 C 4.879854 7.248544 6.572460 10.556383 7.393281 28 C 6.129543 8.535118 7.920947 11.893975 8.770879 29 C 6.575781 8.987962 8.559433 12.933088 9.559747 30 C 5.868216 8.213358 7.964287 12.739817 9.098858 31 C 4.528706 6.855412 6.612110 11.493190 7.768665 32 H 6.751820 7.928927 7.026107 8.815934 7.098744 33 H 5.744784 7.656077 7.228764 11.259640 8.076899 34 H 2.467278 4.218282 3.204010 7.109698 3.804237 35 H 2.119875 4.263837 4.331058 9.801462 5.703161 36 H 3.490499 1.079167 2.204086 6.596988 2.931637 37 H 4.821458 2.743434 2.723898 4.582589 2.157507 38 H 6.860570 5.068644 4.645480 2.670945 3.401848 39 H 6.182564 5.870466 4.631785 2.673000 3.401125 40 H 3.779623 4.020355 2.684840 4.592613 2.146829 41 H 4.903419 7.154516 6.304339 9.804164 6.939054 42 H 7.639338 10.053456 9.635282 13.952115 10.629978 43 H 6.507186 8.765602 8.657466 13.624985 9.866906 44 H 3.397396 5.168289 5.019746 9.875309 6.133290 45 H 2.561058 3.946437 3.543885 8.121103 4.481822 46 H 2.769889 4.797985 4.201699 8.595319 5.103389 47 H 2.685925 4.466448 4.389512 9.436595 5.581882 48 H 3.436697 5.699842 5.407997 10.257138 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406761 1.384570 0.000000 26 C 8.040473 9.082109 9.041496 7.941040 6.731866 27 C 8.716797 9.626878 9.388688 8.175393 7.089893 28 C 10.096965 11.008864 10.748971 9.515115 8.452027 29 C 10.847974 11.858900 11.725677 10.547423 9.403829 30 C 10.320669 11.430100 11.458549 10.375054 9.144364 31 C 8.965953 10.097706 10.184742 9.151899 7.891049 32 H 7.860127 8.297133 8.025873 7.273181 6.778889 33 H 9.085000 10.039364 10.092930 9.195169 8.148659 34 H 5.125521 6.013257 5.855750 4.742118 3.559052 35 H 6.797690 8.066535 8.396155 7.543690 6.170757 36 H 2.929146 4.245963 5.260110 5.269093 4.273431 37 H 1.084082 2.132244 3.383936 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866256 3.389315 2.141650 1.082832 41 H 8.281469 9.077287 8.707442 7.441490 6.456888 42 H 11.925008 12.925366 12.764077 11.565564 10.443169 43 H 11.041043 12.202613 12.315023 11.278502 10.015352 44 H 7.088317 8.241846 8.554261 7.783631 6.553485 45 H 5.413202 6.510397 6.809673 6.096463 4.911414 46 H 6.457096 7.444806 7.323706 6.168507 4.938125 47 H 6.777594 7.933586 8.086948 7.122931 5.810721 48 H 7.837600 8.941659 8.944165 7.835906 6.553296 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654483 5.647910 6.481414 7.248890 7.254959 33 H 3.143335 3.631236 4.037464 4.053775 3.611990 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759324 4.034482 4.986288 5.041560 4.089589 36 H 7.308639 8.323806 9.604952 10.027245 9.208462 37 H 8.336707 9.153089 10.518499 11.155185 10.503861 38 H 10.057380 10.647619 12.031197 12.851081 12.375878 39 H 8.167534 8.218591 9.506652 10.631936 10.600564 40 H 5.917533 6.159502 7.499965 8.501739 8.334628 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973028 4.903431 4.957167 4.024976 45 H 3.460288 4.489799 5.708509 6.125770 5.418165 46 H 3.319361 3.650626 4.732844 5.439502 5.223019 47 H 4.010414 4.727001 5.639295 5.963909 5.412877 48 H 2.673589 3.195731 3.931862 4.243823 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122775 4.159046 0.000000 34 H 4.436608 4.953873 4.925389 0.000000 35 H 2.823185 7.125531 4.807309 3.501510 0.000000 36 H 7.853505 8.734484 8.586643 5.257780 5.208230 37 H 9.127886 8.318839 9.264487 5.652954 6.806476 38 H 11.028380 9.047209 10.877929 7.035143 8.933801 39 H 9.452402 7.325099 9.465413 5.024919 8.083088 40 H 7.139295 6.424595 7.562948 2.775518 5.630844 41 H 3.363095 5.297706 4.176850 3.177365 4.518860 42 H 3.383894 8.033420 4.818156 6.932241 6.048324 43 H 2.131927 8.044222 4.130802 6.555809 4.557431 44 H 2.788374 5.156170 2.700330 3.637919 2.575058 45 H 4.093893 4.587232 3.794586 2.552572 3.023254 46 H 4.244810 7.389562 6.232583 2.674079 3.059627 47 H 4.434446 8.579517 6.846436 3.908786 2.518381 48 H 3.076380 7.890703 5.746271 3.772796 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317542 0.000000 38 H 4.709889 2.457948 0.000000 39 H 6.280813 4.949932 4.294679 0.000000 40 H 4.741770 4.290300 4.949956 2.472306 0.000000 41 H 8.230452 8.829139 10.120261 7.381991 5.480794 42 H 11.088658 12.237567 13.922643 11.609410 9.520968 43 H 9.711326 11.140051 13.116350 11.557198 9.248340 44 H 6.064056 7.097180 9.046840 8.298427 6.114032 45 H 4.854930 5.512000 7.326729 6.668140 4.602196 46 H 5.806251 6.889207 8.470015 6.394456 4.056953 47 H 5.354041 6.961422 8.863533 7.541285 5.151442 48 H 6.693203 8.111949 9.929923 8.103452 5.716883 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955848 4.499708 0.000000 45 H 4.572661 7.183337 6.061994 1.771437 0.000000 46 H 3.491616 6.394361 6.056840 4.763875 4.403374 47 H 4.895412 6.878314 5.991857 4.922467 4.823799 48 H 3.557343 5.139901 4.555416 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306988 0.0724203 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4949457935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000012 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000160 -0.000000413 -0.000000478 2 9 0.000000151 0.000000050 0.000000047 3 9 0.000000491 0.000000907 0.000000451 4 8 -0.000000097 0.000000218 0.000000078 5 7 0.000000362 -0.000000966 -0.000000065 6 7 -0.000000728 0.000000792 0.000001091 7 7 -0.000000090 0.000000049 0.000000600 8 7 0.000000328 -0.000000369 0.000000086 9 7 -0.000000322 -0.000000509 -0.000000022 10 6 -0.000000462 -0.000000033 0.000000308 11 6 -0.000000106 0.000001453 0.000001251 12 6 -0.000000250 -0.000000162 0.000000213 13 6 0.000000480 0.000000089 -0.000000120 14 6 -0.000000032 -0.000000386 -0.000000288 15 6 0.000000659 0.000000117 -0.000000428 16 6 -0.000000353 0.000000062 -0.000000495 17 6 -0.000000097 -0.000000560 -0.000000371 18 6 -0.000000256 -0.000000366 -0.000000402 19 6 -0.000000455 -0.000000442 -0.000000154 20 6 -0.000000166 -0.000000426 -0.000000209 21 6 -0.000000368 -0.000000435 -0.000000492 22 6 -0.000000304 -0.000000672 -0.000000191 23 6 -0.000000398 -0.000000355 -0.000000272 24 6 -0.000000031 -0.000000284 -0.000000102 25 6 -0.000000320 -0.000000238 -0.000000083 26 6 0.000000121 0.000000368 0.000000114 27 6 0.000000289 0.000000620 0.000000163 28 6 0.000000737 0.000000531 0.000000124 29 6 0.000000398 0.000000679 0.000000348 30 6 0.000000313 0.000000467 0.000000022 31 6 0.000000235 0.000000160 0.000000216 32 1 -0.000000505 0.000000233 0.000000786 33 1 -0.000000290 0.000000232 0.000000455 34 1 -0.000000006 0.000000063 0.000000131 35 1 0.000000162 -0.000000096 -0.000000311 36 1 -0.000000269 -0.000000749 -0.000000549 37 1 -0.000000491 -0.000000687 -0.000000425 38 1 -0.000000531 -0.000000753 -0.000000313 39 1 -0.000000130 -0.000000136 -0.000000045 40 1 -0.000000007 -0.000000088 -0.000000219 41 1 0.000000381 0.000000519 0.000000194 42 1 0.000000585 0.000000778 0.000000237 43 1 0.000000369 0.000000403 0.000000069 44 1 -0.000000128 0.000000031 0.000000107 45 1 -0.000000164 -0.000000088 0.000000131 46 1 0.000000324 0.000000146 -0.000000363 47 1 0.000000337 -0.000000025 -0.000000539 48 1 0.000000471 0.000000274 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000118 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= 5.82D-11 DEPred=-3.60D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.79158183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30318 0.69682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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-0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.052405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973918 7.928202 6.666775 2 9 0 -2.010736 10.807701 2.820773 3 9 0 2.348998 9.406350 -0.071960 4 8 0 1.087303 8.425758 4.448289 5 7 0 1.127547 11.186753 5.096731 6 7 0 2.119173 10.907641 5.972514 7 7 0 2.735371 12.581954 4.589421 8 7 0 -0.487352 7.382557 6.488938 9 7 0 3.761491 4.252801 11.999773 10 6 0 3.055903 11.767457 5.628272 11 6 0 1.517510 12.184065 4.282652 12 6 0 -0.104797 10.428541 5.106730 13 6 0 -0.056369 9.192566 4.169297 14 6 0 -1.346843 8.332257 4.367481 15 6 0 -1.354445 7.107852 3.441614 16 6 0 -1.471181 7.876914 5.798354 17 6 0 -2.190579 7.235590 8.031506 18 6 0 -0.870988 7.018631 7.765202 19 6 0 2.981989 4.723858 11.286261 20 6 0 0.123610 6.437373 8.684350 21 6 0 -0.112492 6.380326 10.061747 22 6 0 0.818377 5.817819 10.916925 23 6 0 2.013423 5.306454 10.402808 24 6 0 2.264335 5.366743 9.029869 25 6 0 1.324692 5.928426 8.182156 26 6 0 0.058717 9.653789 2.719805 27 6 0 1.168848 9.310342 1.952769 28 6 0 1.266847 9.753456 0.645384 29 6 0 0.295520 10.538329 0.050614 30 6 0 -0.817125 10.888827 0.804705 31 6 0 -0.912045 10.444224 2.109798 32 1 0 4.002423 11.814494 6.147886 33 1 0 0.888671 12.583456 3.500072 34 1 0 0.945314 8.005923 5.317351 35 1 0 -2.208108 8.961275 4.132530 36 1 0 -2.740526 7.011472 8.932578 37 1 0 -1.024881 6.794558 10.475501 38 1 0 0.629600 5.779428 11.983388 39 1 0 3.192209 4.971523 8.633075 40 1 0 1.514448 5.970879 7.116925 41 1 0 1.950838 8.700998 2.384526 42 1 0 0.412437 10.864248 -0.975662 43 1 0 -1.611956 11.500834 0.395501 44 1 0 -0.927124 11.085601 4.823362 45 1 0 -0.254334 10.104945 6.136243 46 1 0 -0.464736 6.500678 3.615391 47 1 0 -2.238573 6.494294 3.627253 48 1 0 -1.365843 7.414846 2.394490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900098 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654327 4.233238 4.794380 0.000000 5 N 5.468565 3.895187 5.601530 2.836405 0.000000 6 N 5.941265 5.196115 6.232364 3.089945 1.352118 7 N 7.653024 5.366714 5.653513 4.473255 2.188389 8 N 2.551933 5.244782 7.428728 2.780658 4.360969 9 N 9.344259 12.670413 13.201551 9.032705 10.132589 10 C 7.223372 5.871457 6.210249 4.053973 2.082861 11 C 6.630937 4.059555 5.231607 3.786474 1.345149 12 C 4.113064 3.000327 5.821066 2.421939 1.446947 13 C 4.043279 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875504 2.437281 3.847409 15 C 3.700991 3.808548 5.598552 2.951679 5.053427 16 C 1.736377 4.212673 7.168927 2.944443 4.266227 17 C 1.719250 6.320131 9.538664 5.000046 5.935870 18 C 2.540900 6.332728 8.802875 4.100832 5.337426 19 C 8.190256 11.558760 12.301853 8.003234 9.138832 20 C 3.985957 7.618184 9.510002 4.777718 6.036183 21 C 4.702076 8.696935 10.858534 6.093785 7.020742 22 C 6.074453 9.922221 11.660872 6.979750 7.924373 23 C 6.760553 10.195333 11.253556 6.785577 7.969765 24 C 6.291628 9.296942 9.958358 5.633281 7.115784 25 C 4.977302 7.979776 9.015297 4.498308 6.099895 26 C 5.268121 2.371569 3.619470 2.356631 3.023599 27 C 6.426093 3.620120 2.345527 2.648916 3.661573 28 C 7.587674 4.072628 1.343918 4.032010 4.678486 29 C 7.827872 3.614576 2.348014 4.942613 5.155194 30 C 6.912375 2.344316 3.604249 4.792626 4.721440 31 C 5.598904 1.358205 4.058528 3.679693 3.692296 32 H 8.002615 6.945602 6.871641 4.782268 3.124724 33 H 6.827810 3.467176 4.998596 4.269077 2.134750 34 H 4.145765 4.777142 5.742490 0.975546 3.193675 35 H 2.841849 2.273532 6.216352 3.353538 4.124200 36 H 2.455347 7.231743 10.616986 6.063113 6.863577 37 H 4.426091 8.698970 11.377761 6.591617 7.270178 38 H 6.772661 10.780000 12.705994 7.999392 8.770015 39 H 7.115435 9.742405 9.805933 5.820206 7.442960 40 H 4.917233 7.367407 8.011180 3.651096 5.606801 41 H 6.571765 4.508056 2.586576 2.254011 3.769992 42 H 8.859719 4.504208 2.586969 5.985059 6.122855 43 H 7.344897 2.553704 4.504946 5.759096 5.450237 44 H 4.190073 2.293863 6.125115 3.357583 2.075243 45 H 3.523608 3.817218 6.768098 2.732920 2.039728 46 H 4.200567 4.644565 5.473261 2.609307 5.166143 47 H 3.440280 4.394064 6.573435 3.932697 5.958968 48 H 4.593676 3.479809 4.883595 3.355288 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414395 6.405297 0.000000 9 N 9.127538 11.195581 7.630030 0.000000 10 C 1.317289 1.358439 5.702872 9.877446 0.000000 11 C 2.201565 1.317425 5.651694 11.291340 2.085883 12 C 2.434165 3.601575 3.366729 10.030055 3.471991 13 C 3.305459 4.411152 2.973652 10.014673 4.294754 14 C 4.606734 5.896918 2.478151 10.049324 5.724890 15 C 5.736713 6.928913 3.180172 10.371413 6.778242 16 C 4.701731 6.426040 1.299697 8.886656 5.971578 17 C 6.024730 8.043416 2.302628 7.750569 7.337501 18 C 5.222948 7.351324 1.381473 6.858664 6.522138 19 C 8.198751 10.327543 6.489940 1.156987 9.034965 20 C 5.596394 7.832344 2.467080 5.385032 6.807918 21 C 6.496055 8.747391 3.729605 4.825977 7.662611 22 C 7.214260 9.458630 4.874464 3.504820 8.268891 23 C 7.142267 9.340748 5.087481 2.591568 8.101081 24 C 6.330090 8.485206 4.253425 3.507517 7.291542 25 C 5.505115 7.692020 2.874889 4.829070 6.604066 26 C 4.049413 4.385668 4.434304 11.357774 4.680801 27 C 4.428638 4.484347 5.199633 11.543085 4.807048 28 C 5.516967 5.070739 6.545647 12.860895 5.664459 29 C 6.207335 5.543469 7.212753 13.939270 6.343559 30 C 5.943774 5.459943 6.686791 13.796018 6.248130 31 C 4.931898 4.901231 5.360133 12.569299 5.465823 32 H 2.097562 2.150169 6.317948 9.564614 1.080792 33 H 3.230396 2.144058 6.154356 12.243277 3.145152 34 H 3.197992 4.967317 1.952879 8.165265 4.324396 35 H 5.089130 6.144595 3.317531 10.940720 6.149936 36 H 6.896288 8.937490 3.344529 7.700271 8.193682 37 H 6.861444 9.070798 4.065386 5.629679 8.054697 38 H 8.040398 10.265445 5.831516 3.484193 9.062611 39 H 6.592987 8.630092 4.893831 3.489313 7.431833 40 H 5.103625 7.182286 2.528717 5.642978 6.180007 41 H 4.215598 4.531983 4.952701 10.747926 4.598503 42 H 7.154858 6.270302 8.285653 14.942869 7.170471 43 H 6.736192 6.136533 7.440088 14.699220 7.017257 44 H 3.260697 3.963289 4.084125 10.962260 4.120353 45 H 2.510909 4.179302 2.755011 9.206271 3.738937 46 H 5.626184 6.940557 3.005909 9.654626 6.647222 47 H 6.630825 7.919942 3.470595 10.541545 7.735749 48 H 6.094851 6.952458 4.187755 11.337969 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892657 3.919338 2.561358 1.535075 0.000000 16 C 5.457212 2.975928 2.527144 1.506716 2.481795 17 C 7.231267 4.806219 4.827138 3.916586 4.667177 18 C 6.671939 4.391128 4.280201 3.673766 4.351448 19 C 10.336823 8.958697 8.936002 8.923499 9.275051 20 C 7.371727 5.364789 5.292370 4.938438 5.488212 21 C 8.350942 6.398461 6.529380 6.144780 6.774799 22 C 9.221249 7.474582 7.595036 7.342056 7.890856 23 C 9.219749 7.666229 7.631681 7.541355 7.940138 24 C 8.340845 6.828295 6.606644 6.600965 6.881543 25 C 7.374030 5.634955 5.353967 5.240920 5.571495 26 C 3.312531 2.514833 1.525451 2.537101 2.999972 27 C 3.715939 3.580504 2.535355 3.621628 3.665328 28 C 4.381827 4.716010 3.805715 4.764996 4.657177 29 C 4.702325 5.073127 4.347236 5.118540 5.097984 30 C 4.384549 4.384825 3.844026 4.417015 4.640881 31 C 3.694737 3.103787 2.557414 3.121952 3.619506 32 H 3.128973 4.458040 5.221409 6.626496 7.627085 33 H 1.080455 2.865656 3.583169 4.880841 5.917535 34 H 4.342220 2.648806 1.931195 2.502545 3.100615 35 H 4.928401 2.743329 2.164446 1.092082 2.154363 36 H 8.155268 5.767196 5.886485 4.952468 5.664027 37 H 8.594295 6.547984 6.815912 6.306828 7.048569 38 H 10.055301 8.333187 8.554535 8.271958 8.869219 39 H 8.587872 7.285904 6.949516 7.077628 7.224073 40 H 6.829113 5.151077 4.640608 4.617633 4.799080 41 H 3.990289 3.823667 2.730554 3.865589 3.818435 42 H 5.532899 6.119874 5.430001 6.168892 6.061742 43 H 5.036894 5.061326 4.689296 5.087906 5.351954 44 H 2.734085 1.090068 2.183941 2.822215 4.232531 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056024 4.216842 2.778459 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158849 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254693 5.767533 10.306984 6.776824 27 C 4.879855 7.248544 6.572461 10.556391 7.393285 28 C 6.129543 8.535118 7.920948 11.893983 8.770882 29 C 6.575780 8.987959 8.559432 12.933096 9.559749 30 C 5.868214 8.213353 7.964285 12.739824 9.098858 31 C 4.528703 6.855407 6.612107 11.493196 7.768665 32 H 6.751818 7.928913 7.026105 8.815969 7.098752 33 H 5.744783 7.656066 7.228762 11.259662 8.076904 34 H 2.467277 4.218279 3.204009 7.109704 3.804239 35 H 2.119875 4.263838 4.331058 9.801463 5.703162 36 H 3.490500 1.079167 2.204085 6.596983 2.931634 37 H 4.821450 2.743442 2.723896 4.582590 2.157506 38 H 6.860566 5.068648 4.645480 2.670945 3.401848 39 H 6.182568 5.870460 4.631784 2.673000 3.401125 40 H 3.779627 4.020346 2.684838 4.592614 2.146828 41 H 4.903422 7.154518 6.304342 9.804173 6.939059 42 H 7.639337 10.053454 9.635282 13.952124 10.629980 43 H 6.507183 8.765596 8.657463 13.624991 9.866906 44 H 3.397393 5.168278 5.019743 9.875323 6.133294 45 H 2.561056 3.946424 3.543882 8.121118 4.481827 46 H 2.769888 4.797989 4.201695 8.595304 5.103381 47 H 2.685928 4.466460 4.389515 9.436584 5.581880 48 H 3.436698 5.699848 5.407995 10.257127 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082099 9.041501 7.941060 6.731887 27 C 8.716786 9.626870 9.388694 8.175415 7.089915 28 C 10.096954 11.008856 10.748978 9.515137 8.452049 29 C 10.847961 11.858892 11.725682 10.547444 9.403849 30 C 10.320655 11.430091 11.458554 10.375073 9.144382 31 C 8.965938 10.097696 10.184746 9.151917 7.891067 32 H 7.860090 8.297108 8.025900 7.273258 6.778959 33 H 9.084972 10.039346 10.092947 9.195219 8.148707 34 H 5.125507 6.013247 5.855755 4.742139 3.559077 35 H 6.797685 8.066532 8.396156 7.543696 6.170763 36 H 2.929152 4.245966 5.260104 5.269083 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281459 9.077280 8.707450 7.441514 6.456913 42 H 11.924995 12.925357 12.764083 11.565585 10.443188 43 H 11.041029 12.202603 12.315028 11.278521 10.015369 44 H 7.088294 8.241833 8.554272 7.783666 6.553520 45 H 5.413177 6.510382 6.809685 6.096501 4.911455 46 H 6.457094 7.444801 7.323692 6.168485 4.938103 47 H 6.777605 7.933592 8.086939 7.122908 5.810698 48 H 7.837599 8.941655 8.944155 7.835890 6.553281 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647913 6.481418 7.248893 7.254962 33 H 3.143340 3.631242 4.037470 4.053780 3.611995 34 H 3.201369 3.615506 4.998452 5.879952 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089585 36 H 7.308636 8.323806 9.604952 10.027242 9.208457 37 H 8.336678 9.153063 10.518474 11.155158 10.503832 38 H 10.057363 10.647603 12.031181 12.851064 12.375860 39 H 8.167567 8.218627 9.506688 10.631970 10.600595 40 H 5.917571 6.159542 7.500003 8.501773 8.334661 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903429 4.957166 4.024975 45 H 3.460288 4.489799 5.708509 6.125769 5.418164 46 H 3.319366 3.650634 4.732852 5.439509 5.223025 47 H 4.010413 4.727001 5.639295 5.963908 5.412875 48 H 2.673587 3.195729 3.931860 4.243822 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506596 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953879 4.925395 0.000000 35 H 2.823182 7.125532 4.807310 3.501509 0.000000 36 H 7.853499 8.734466 8.586629 5.257777 5.208231 37 H 9.127857 8.318762 9.264428 5.652927 6.806465 38 H 11.028361 9.047156 10.877893 7.035126 8.933796 39 H 9.452433 7.325221 9.465491 5.024953 8.083097 40 H 7.139328 6.424710 7.563028 2.775570 5.630853 41 H 3.363095 5.297710 4.176855 3.177368 4.518859 42 H 3.383894 8.033424 4.818161 6.932243 6.048321 43 H 2.131928 8.044225 4.130807 6.555810 4.557427 44 H 2.788373 5.156169 2.700328 3.637921 2.575060 45 H 4.093892 4.587229 3.794585 2.552574 3.023257 46 H 4.244815 7.389566 6.232592 2.674074 3.059627 47 H 4.434443 8.579519 6.846438 3.908784 2.518378 48 H 3.076380 7.890701 5.746274 3.772788 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741755 4.290299 4.949956 2.472307 0.000000 41 H 8.230454 8.829116 10.120246 7.382029 5.480838 42 H 11.088656 12.237540 13.922626 11.609443 9.521001 43 H 9.711319 11.140022 13.116332 11.557229 9.248370 44 H 6.064043 7.097132 9.046813 8.298480 6.114089 45 H 4.854917 5.511947 7.326700 6.668197 4.602264 46 H 5.806256 6.889211 8.470014 6.394428 4.056920 47 H 5.354055 6.961444 8.863546 7.541252 5.151402 48 H 6.693210 8.111951 9.929921 8.103432 5.716862 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955846 4.499707 0.000000 45 H 4.572661 7.183337 6.061994 1.771437 0.000000 46 H 3.491624 6.394369 6.056845 4.763877 4.403375 47 H 4.895414 6.878312 5.991854 4.922467 4.823800 48 H 3.557338 5.139901 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724201 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4945464268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000016 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 -0.000000452 -0.000000447 2 9 0.000000076 0.000000088 -0.000000027 3 9 0.000000590 0.000000862 0.000000371 4 8 0.000000122 0.000000213 0.000000052 5 7 -0.000000170 -0.000000185 0.000000354 6 7 -0.000000373 0.000000275 0.000000554 7 7 -0.000000152 0.000000231 0.000000819 8 7 0.000000037 -0.000000222 -0.000000293 9 7 -0.000000430 -0.000000456 -0.000000112 10 6 -0.000000312 0.000000266 0.000000606 11 6 -0.000000234 0.000000444 0.000000764 12 6 -0.000000061 0.000000030 0.000000173 13 6 0.000000125 0.000000072 0.000000060 14 6 0.000000123 -0.000000088 -0.000000244 15 6 0.000000375 0.000000094 -0.000000371 16 6 -0.000000012 -0.000000175 -0.000000284 17 6 -0.000000267 -0.000000459 -0.000000432 18 6 -0.000000158 -0.000000405 -0.000000390 19 6 -0.000000383 -0.000000443 -0.000000116 20 6 -0.000000194 -0.000000401 -0.000000228 21 6 -0.000000376 -0.000000563 -0.000000279 22 6 -0.000000441 -0.000000597 -0.000000274 23 6 -0.000000268 -0.000000457 -0.000000154 24 6 -0.000000118 -0.000000258 -0.000000104 25 6 -0.000000077 -0.000000230 -0.000000229 26 6 0.000000234 0.000000313 0.000000100 27 6 0.000000371 0.000000514 0.000000185 28 6 0.000000503 0.000000659 0.000000244 29 6 0.000000460 0.000000629 0.000000255 30 6 0.000000357 0.000000430 0.000000130 31 6 0.000000259 0.000000287 0.000000043 32 1 -0.000000425 0.000000254 0.000000827 33 1 -0.000000196 0.000000304 0.000000490 34 1 0.000000054 0.000000074 0.000000037 35 1 0.000000127 -0.000000088 -0.000000262 36 1 -0.000000286 -0.000000705 -0.000000572 37 1 -0.000000459 -0.000000750 -0.000000382 38 1 -0.000000562 -0.000000771 -0.000000288 39 1 -0.000000052 -0.000000104 -0.000000074 40 1 0.000000040 -0.000000076 -0.000000166 41 1 0.000000374 0.000000523 0.000000236 42 1 0.000000581 0.000000770 0.000000288 43 1 0.000000346 0.000000415 0.000000112 44 1 -0.000000166 -0.000000040 0.000000141 45 1 -0.000000248 -0.000000130 0.000000134 46 1 0.000000429 0.000000134 -0.000000340 47 1 0.000000425 -0.000000023 -0.000000564 48 1 0.000000486 0.000000199 -0.000000346 ------------------------------------------------------------------- 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 0.000000113 RMS 0.000000031 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -4.09D-11 DEPred=-6.05D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.23628665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83604 0.16396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 -0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 0.00000 1.79006 A7 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 0.00000 -0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 0.00000 1.88885 A39 1.98297 0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 0.00000 2.20690 A48 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 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 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.931617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928236 6.666790 2 9 0 -2.010739 10.807688 2.820763 3 9 0 2.349010 9.406350 -0.071953 4 8 0 1.087309 8.425767 4.448296 5 7 0 1.127539 11.186770 5.096721 6 7 0 2.119172 10.907666 5.972500 7 7 0 2.735350 12.581983 4.589404 8 7 0 -0.487349 7.382558 6.488943 9 7 0 3.761475 4.252747 11.999762 10 6 0 3.055894 11.767488 5.628252 11 6 0 1.517489 12.184087 4.282643 12 6 0 -0.104799 10.428549 5.106726 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346837 8.332258 4.367486 15 6 0 -1.354434 7.107847 3.441626 16 6 0 -1.471175 7.876924 5.798361 17 6 0 -2.190571 7.235620 8.031520 18 6 0 -0.870983 7.018642 7.765210 19 6 0 2.981976 4.723816 11.286254 20 6 0 0.123611 6.437373 8.684355 21 6 0 -0.112492 6.380316 10.061751 22 6 0 0.818372 5.817796 10.916925 23 6 0 2.013416 5.306427 10.402804 24 6 0 2.264329 5.366725 9.029867 25 6 0 1.324690 5.928422 8.182157 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168856 9.310344 1.952774 28 6 0 1.266855 9.753452 0.645387 29 6 0 0.295524 10.538315 0.050610 30 6 0 -0.817125 10.888810 0.804697 31 6 0 -0.912045 10.444213 2.109792 32 1 0 4.002417 11.814531 6.147859 33 1 0 0.888642 12.583474 3.500067 34 1 0 0.945318 8.005931 5.317357 35 1 0 -2.208104 8.961271 4.132529 36 1 0 -2.740516 7.011513 8.932596 37 1 0 -1.024879 6.794549 10.475508 38 1 0 0.629594 5.779397 11.983387 39 1 0 3.192201 4.971502 8.633070 40 1 0 1.514447 5.970881 7.116927 41 1 0 1.950848 8.701008 2.384536 42 1 0 0.412441 10.864230 -0.975667 43 1 0 -1.611959 11.500811 0.395488 44 1 0 -0.927130 11.085603 4.823357 45 1 0 -0.254332 10.104957 6.136242 46 1 0 -0.464723 6.500676 3.615409 47 1 0 -2.238560 6.494288 3.627267 48 1 0 -1.365829 7.414835 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900088 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468549 3.895187 5.601524 2.836408 0.000000 6 N 5.941254 5.196115 6.232350 3.089945 1.352118 7 N 7.653007 5.366710 5.653508 4.473263 2.188389 8 N 2.551933 5.244785 7.428729 2.780660 4.360983 9 N 9.344259 12.670427 13.201552 9.032713 10.132634 10 C 7.223360 5.871455 6.210233 4.053976 2.082861 11 C 6.630918 4.059552 5.231612 3.786485 1.345149 12 C 4.113046 3.000331 5.821064 2.421939 1.446947 13 C 4.043272 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701002 3.808547 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266227 17 C 1.719250 6.320126 9.538665 5.000044 5.935864 18 C 2.540900 6.332729 8.802876 4.100832 5.337435 19 C 8.190256 11.558773 12.301855 8.003241 9.138874 20 C 3.985957 7.618189 9.510002 4.777721 6.036204 21 C 4.702076 8.696946 10.858537 6.093790 7.020769 22 C 6.074453 9.922234 11.660875 6.979757 7.924408 23 C 6.760553 10.195345 11.253556 6.785583 7.969801 24 C 6.291628 9.296948 9.958356 5.633286 7.115817 25 C 4.977302 7.979779 9.015295 4.498311 6.099919 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587673 4.072628 1.343918 4.032010 4.678481 29 C 7.827869 3.614576 2.348014 4.942613 5.155190 30 C 6.912369 2.344316 3.604249 4.792626 4.721437 31 C 5.598897 1.358205 4.058528 3.679693 3.692294 32 H 8.002605 6.945599 6.871620 4.782269 3.124723 33 H 6.827786 3.467172 4.998612 4.269090 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193684 35 H 2.841847 2.273530 6.216353 3.353538 4.124200 36 H 2.455346 7.231736 10.616987 6.063110 6.863567 37 H 4.426092 8.698984 11.377766 6.591623 7.270203 38 H 6.772661 10.780016 12.705999 7.999399 8.770051 39 H 7.115435 9.742410 9.805930 5.820210 7.442992 40 H 4.917234 7.367405 8.011175 3.651096 5.606820 41 H 6.571765 4.508057 2.586576 2.254011 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344891 2.553704 4.504946 5.759096 5.450235 44 H 4.190049 2.293868 6.125116 3.357583 2.075242 45 H 3.523590 3.817223 6.768096 2.732918 2.039728 46 H 4.200578 4.644564 5.473269 2.609306 5.166145 47 H 3.440297 4.394061 6.573441 3.932697 5.958969 48 H 4.593686 3.479808 4.883600 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414414 6.405315 0.000000 9 N 9.127595 11.195648 7.630030 0.000000 10 C 1.317288 1.358439 5.702892 9.877516 0.000000 11 C 2.201565 1.317425 5.651709 11.291393 2.085883 12 C 2.434166 3.601575 3.366738 10.030082 3.471991 13 C 3.305458 4.411155 2.973656 10.014684 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724891 15 C 5.736713 6.928917 3.180163 10.371394 6.778243 16 C 4.701735 6.426042 1.299698 8.886656 5.971581 17 C 6.024729 8.043410 2.302629 7.750569 7.337500 18 C 5.222963 7.351336 1.381473 6.858665 6.522154 19 C 8.198805 10.327604 6.489940 1.156987 9.035030 20 C 5.596422 7.832372 2.467080 5.385032 6.807950 21 C 6.496091 8.747426 3.729607 4.825977 7.662650 22 C 7.214305 9.458676 4.874466 3.504821 8.268942 23 C 7.142315 9.340800 5.087481 2.591568 8.101138 24 C 6.330133 8.485253 4.253424 3.507516 7.291593 25 C 5.505148 7.692055 2.874887 4.829069 6.604104 26 C 4.049407 4.385667 4.434306 11.357783 4.680795 27 C 4.428627 4.484344 5.199635 11.543091 4.807038 28 C 5.516955 5.070734 6.545649 12.860899 5.664446 29 C 6.207326 5.543463 7.212754 13.939276 6.343548 30 C 5.943768 5.459937 6.686793 13.796028 6.248122 31 C 4.931894 4.901226 5.360136 12.569310 5.465817 32 H 2.097562 2.150169 6.317968 9.564696 1.080791 33 H 3.230396 2.144058 6.154369 12.243324 3.145152 34 H 3.198001 4.967332 1.952880 8.165272 4.324408 35 H 5.089132 6.144593 3.317532 10.940723 6.149936 36 H 6.896285 8.937481 3.344529 7.700272 8.193678 37 H 6.861477 9.070829 4.065390 5.629679 8.054733 38 H 8.040445 10.265495 5.831519 3.484193 9.062666 39 H 6.593031 8.630143 4.893829 3.489312 7.431886 40 H 5.103651 7.182315 2.528712 5.642978 6.180038 41 H 4.215585 4.531982 4.952703 10.747928 4.598492 42 H 7.154848 6.270295 8.285654 14.942875 7.170458 43 H 6.736187 6.136526 7.440090 14.699231 7.017249 44 H 3.260698 3.963287 4.084131 10.962287 4.120353 45 H 2.510912 4.179302 2.755023 9.206299 3.738939 46 H 5.626184 6.940564 3.005898 9.654600 6.647224 47 H 6.630826 7.919945 3.470584 10.541518 7.735750 48 H 6.094849 6.952460 4.187747 11.337949 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919338 2.561358 1.535075 0.000000 16 C 5.457213 2.975926 2.527143 1.506716 2.481795 17 C 7.231259 4.806210 4.827134 3.916586 4.667180 18 C 6.671948 4.391132 4.280202 3.673765 4.351443 19 C 10.336872 8.958723 8.936012 8.923499 9.275033 20 C 7.371749 5.364801 5.292374 4.938437 5.488201 21 C 8.350969 6.398478 6.529388 6.144782 6.774790 22 C 9.221286 7.474603 7.595045 7.342057 7.890843 23 C 9.219790 7.666252 7.631690 7.541354 7.940121 24 C 8.340883 6.828313 6.606650 6.600962 6.881524 25 C 7.374058 5.634968 5.353971 5.240916 5.571479 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715943 3.580502 2.535355 3.621629 3.665333 28 C 4.381831 4.716009 3.805715 4.764998 4.657181 29 C 4.702326 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384827 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627084 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342235 2.648809 1.931196 2.502542 3.100609 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155255 5.767185 5.886481 4.952467 5.664031 37 H 8.594320 6.548001 6.815921 6.306832 7.048564 38 H 10.055341 8.333212 8.554546 8.271961 8.869207 39 H 8.587913 7.285922 6.949521 7.077623 7.224053 40 H 6.829137 5.151084 4.640608 4.617627 4.799063 41 H 3.990295 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061328 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177780 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306992 6.776827 27 C 4.879857 7.248543 6.572462 10.556396 7.393287 28 C 6.129544 8.535117 7.920948 11.893987 8.770884 29 C 6.575779 8.987958 8.559433 12.933102 9.559751 30 C 5.868213 8.213350 7.964285 12.739833 9.098862 31 C 4.528702 6.855403 6.612108 11.493206 7.768669 32 H 6.751823 7.928915 7.026123 8.816044 7.098787 33 H 5.744781 7.656053 7.228767 11.259705 8.076922 34 H 2.467275 4.218276 3.204009 7.109711 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821454 2.743439 2.723897 4.582590 2.157506 38 H 6.860568 5.068646 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631785 2.673000 3.401125 40 H 3.779624 4.020349 2.684838 4.592614 2.146828 41 H 4.903424 7.154519 6.304343 9.804175 6.939060 42 H 7.639337 10.053452 9.635282 13.952129 10.629982 43 H 6.507181 8.765593 8.657463 13.625002 9.866910 44 H 3.397387 5.168264 5.019743 9.875347 6.133303 45 H 2.561055 3.946415 3.543887 8.121145 4.481841 46 H 2.769888 4.797991 4.201688 8.595279 5.103367 47 H 2.685929 4.466467 4.389509 9.436560 5.581866 48 H 3.436698 5.699851 5.407990 10.257108 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040467 9.082108 9.041508 7.941064 6.731889 27 C 8.716790 9.626876 9.388698 8.175417 7.089916 28 C 10.096958 11.008861 10.748981 9.515137 8.452048 29 C 10.847967 11.858899 11.725687 10.547445 9.403848 30 C 10.320663 11.430100 11.458562 10.375076 9.144383 31 C 8.965947 10.097706 10.184755 9.151922 7.891069 32 H 7.860135 8.297166 8.025965 7.273316 6.779002 33 H 9.084995 10.039378 10.092984 9.195252 8.148731 34 H 5.125511 6.013253 5.855761 4.742144 3.559080 35 H 6.797691 8.066537 8.396158 7.543695 6.170762 36 H 2.929149 4.245964 5.260105 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281462 9.077283 8.707452 7.441514 6.456912 42 H 11.925001 12.925364 12.764087 11.565585 10.443187 43 H 11.041037 12.202614 12.315036 11.278524 10.015370 44 H 7.088310 8.241853 8.554293 7.783682 6.553530 45 H 5.413196 6.510405 6.809709 6.096521 4.911469 46 H 6.457080 7.444783 7.323670 6.168462 4.938083 47 H 6.777592 7.933574 8.086917 7.122885 5.810679 48 H 7.837590 8.941643 8.944139 7.835872 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481401 7.248878 7.254951 33 H 3.143349 3.631255 4.037484 4.053791 3.612000 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308632 8.323805 9.604951 10.027240 9.208453 37 H 8.336688 9.153070 10.518481 11.155167 10.503843 38 H 10.057373 10.647610 12.031188 12.851073 12.375872 39 H 8.167570 8.218627 9.506686 10.631969 10.600596 40 H 5.917569 6.159540 7.499999 8.501768 8.334657 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650640 4.732858 5.439513 5.223027 47 H 4.010415 4.727006 5.639299 5.963909 5.412874 48 H 2.673589 3.195733 3.931864 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953890 4.925409 0.000000 35 H 2.823181 7.125533 4.807307 3.501508 0.000000 36 H 7.853495 8.734465 8.586612 5.257774 5.208230 37 H 9.127868 8.318802 9.264447 5.652932 6.806474 38 H 11.028374 9.047219 10.877927 7.035133 8.933803 39 H 9.452436 7.325283 9.465527 5.024957 8.083094 40 H 7.139325 6.424744 7.563048 2.775570 5.630848 41 H 3.363095 5.297695 4.176870 3.177367 4.518861 42 H 3.383894 8.033407 4.818171 6.932242 6.048321 43 H 2.131928 8.044216 4.130808 6.555809 4.557425 44 H 2.788376 5.156169 2.700323 3.637922 2.575058 45 H 4.093895 4.587231 3.794582 2.552576 3.023261 46 H 4.244816 7.389567 6.232602 2.674067 3.059627 47 H 4.434443 8.579521 6.846442 3.908778 2.518378 48 H 3.076380 7.890697 5.746282 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317555 0.000000 38 H 4.709892 2.457950 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741759 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829120 10.120250 7.382028 5.480836 42 H 11.088654 12.237549 13.922636 11.609441 9.520996 43 H 9.711315 11.140034 13.116346 11.557230 9.248366 44 H 6.064027 7.097148 9.046836 8.298495 6.114094 45 H 4.854905 5.511966 7.326726 6.668216 4.602272 46 H 5.806260 6.889201 8.469996 6.394402 4.056898 47 H 5.354064 6.961436 8.863528 7.541227 5.151383 48 H 6.693214 8.111947 9.929910 8.103410 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491632 6.394373 6.056846 4.763876 4.403374 47 H 4.895420 6.878314 5.991852 4.922465 4.823801 48 H 3.557343 5.139903 4.555418 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939211699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000029 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2442 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000122 -0.000000507 -0.000000531 2 9 0.000000170 0.000000096 -0.000000008 3 9 0.000000614 0.000000829 0.000000331 4 8 0.000000140 0.000000164 0.000000094 5 7 -0.000000363 0.000000427 0.000000734 6 7 -0.000000143 -0.000000107 0.000000223 7 7 -0.000000299 0.000000451 0.000000943 8 7 -0.000000050 -0.000000164 -0.000000157 9 7 -0.000000327 -0.000000473 0.000000011 10 6 -0.000000367 0.000000281 0.000000847 11 6 -0.000000136 -0.000000123 0.000000222 12 6 -0.000000168 0.000000064 0.000000213 13 6 0.000000058 0.000000169 -0.000000037 14 6 0.000000208 0.000000081 -0.000000219 15 6 0.000000388 0.000000089 -0.000000357 16 6 0.000000037 -0.000000256 -0.000000328 17 6 -0.000000153 -0.000000666 -0.000000516 18 6 -0.000000117 -0.000000351 -0.000000262 19 6 -0.000000592 -0.000000299 -0.000000363 20 6 -0.000000216 -0.000000419 -0.000000303 21 6 -0.000000354 -0.000000617 -0.000000337 22 6 -0.000000247 -0.000000662 -0.000000300 23 6 -0.000000263 -0.000000453 -0.000000127 24 6 -0.000000194 -0.000000254 0.000000010 25 6 -0.000000117 -0.000000249 -0.000000136 26 6 0.000000238 0.000000292 0.000000082 27 6 0.000000330 0.000000463 0.000000215 28 6 0.000000471 0.000000646 0.000000298 29 6 0.000000520 0.000000659 0.000000205 30 6 0.000000350 0.000000468 0.000000162 31 6 0.000000195 0.000000269 0.000000139 32 1 -0.000000382 0.000000274 0.000000862 33 1 -0.000000131 0.000000290 0.000000539 34 1 0.000000083 0.000000067 0.000000011 35 1 0.000000126 -0.000000063 -0.000000282 36 1 -0.000000290 -0.000000709 -0.000000557 37 1 -0.000000464 -0.000000694 -0.000000374 38 1 -0.000000543 -0.000000713 -0.000000316 39 1 -0.000000099 -0.000000088 -0.000000062 40 1 0.000000022 -0.000000094 -0.000000162 41 1 0.000000345 0.000000503 0.000000198 42 1 0.000000580 0.000000781 0.000000280 43 1 0.000000355 0.000000439 0.000000116 44 1 -0.000000186 -0.000000039 0.000000132 45 1 -0.000000224 -0.000000147 0.000000104 46 1 0.000000419 0.000000151 -0.000000338 47 1 0.000000412 -0.000000027 -0.000000557 48 1 0.000000487 0.000000220 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 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 0.000000238 RMS 0.000000061 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.55D-11 DEPred=-6.93D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.08744517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. 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 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 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 0.000220 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.294363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973927 7.928164 6.666757 2 9 0 -2.010735 10.807710 2.820784 3 9 0 2.348988 9.406360 -0.071966 4 8 0 1.087300 8.425750 4.448282 5 7 0 1.127549 11.186737 5.096743 6 7 0 2.119167 10.907620 5.972534 7 7 0 2.735385 12.581929 4.589447 8 7 0 -0.487353 7.382553 6.488930 9 7 0 3.761505 4.252853 11.999785 10 6 0 3.055904 11.767432 5.628301 11 6 0 1.517526 12.184045 4.282666 12 6 0 -0.104798 10.428532 5.106733 13 6 0 -0.056372 9.192561 4.169294 14 6 0 -1.346846 8.332252 4.367474 15 6 0 -1.354449 7.107853 3.441598 16 6 0 -1.471184 7.876900 5.798343 17 6 0 -2.190586 7.235556 8.031489 18 6 0 -0.870991 7.018618 7.765191 19 6 0 2.982000 4.723898 11.286269 20 6 0 0.123610 6.437373 8.684344 21 6 0 -0.112477 6.380366 10.061745 22 6 0 0.818395 5.817872 10.916927 23 6 0 2.013430 5.306479 10.402810 24 6 0 2.264327 5.366728 9.029868 25 6 0 1.324681 5.928399 8.182149 26 6 0 0.058713 9.653792 2.719804 27 6 0 1.168842 9.310345 1.952764 28 6 0 1.266840 9.753466 0.645382 29 6 0 0.295516 10.538347 0.050618 30 6 0 -0.817126 10.888845 0.804714 31 6 0 -0.912047 10.444233 2.109804 32 1 0 4.002419 11.814464 6.147923 33 1 0 0.888696 12.583438 3.500079 34 1 0 0.945312 8.005916 5.317344 35 1 0 -2.208111 8.961272 4.132526 36 1 0 -2.740534 7.011425 8.932558 37 1 0 -1.024856 6.794622 10.475496 38 1 0 0.629631 5.779513 11.983393 39 1 0 3.192192 4.971487 8.633074 40 1 0 1.514425 5.970822 7.116915 41 1 0 1.950830 8.700994 2.384516 42 1 0 0.412433 10.864273 -0.975655 43 1 0 -1.611956 11.500859 0.395515 44 1 0 -0.927121 11.085597 4.823366 45 1 0 -0.254339 10.104931 6.136244 46 1 0 -0.464742 6.500676 3.615372 47 1 0 -2.238579 6.494295 3.627232 48 1 0 -1.365846 7.414855 2.394477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900106 0.000000 3 F 8.713718 5.416546 0.000000 4 O 4.654330 4.233237 4.794382 0.000000 5 N 5.468579 3.895187 5.601536 2.836401 0.000000 6 N 5.941272 5.196114 6.232382 3.089947 1.352118 7 N 7.653039 5.366720 5.653522 4.473247 2.188389 8 N 2.551933 5.244778 7.428727 2.780654 4.360954 9 N 9.344257 12.670397 13.201554 9.032699 10.132545 10 C 7.223381 5.871460 6.210268 4.053971 2.082861 11 C 6.630955 4.059559 5.231604 3.786463 1.345149 12 C 4.113079 3.000322 5.821067 2.421939 1.446947 13 C 4.043284 2.871711 4.880549 1.404926 2.497713 14 C 2.845590 2.993474 5.875502 2.437281 3.847408 15 C 3.700982 3.808551 5.598546 2.951678 5.053426 16 C 1.736377 4.212674 7.168926 2.944443 4.266226 17 C 1.719250 6.320133 9.538664 5.000047 5.935874 18 C 2.540900 6.332724 8.802875 4.100830 5.337415 19 C 8.190254 11.558745 12.301856 8.003228 9.138791 20 C 3.985956 7.618176 9.510003 4.777715 6.036161 21 C 4.702076 8.696912 10.858524 6.093770 7.020692 22 C 6.074453 9.922197 11.660864 6.979736 7.924320 23 C 6.760551 10.195321 11.253558 6.785571 7.969729 24 C 6.291625 9.296944 9.958372 5.633288 7.115775 25 C 4.977299 7.979781 9.015311 4.498320 6.099895 26 C 5.268125 2.371569 3.619470 2.356631 3.023602 27 C 6.426094 3.620119 2.345527 2.648918 3.661578 28 C 7.587674 4.072628 1.343918 4.032011 4.678491 29 C 7.827874 3.614577 2.348014 4.942614 5.155197 30 C 6.912378 2.344317 3.604249 4.792626 4.721442 31 C 5.598909 1.358205 4.058528 3.679693 3.692298 32 H 8.002620 6.945605 6.871668 4.782267 3.124723 33 H 6.827832 3.467182 4.998578 4.269063 2.134750 34 H 4.145768 4.777141 5.742492 0.975546 3.193666 35 H 2.841851 2.273534 6.216350 3.353538 4.124202 36 H 2.455348 7.231747 10.616987 6.063114 6.863583 37 H 4.426092 8.698934 11.377740 6.591593 7.270111 38 H 6.772662 10.779968 12.705979 7.999371 8.769946 39 H 7.115431 9.742415 9.805958 5.820222 7.442965 40 H 4.917229 7.367427 8.011207 3.651125 5.606830 41 H 6.571764 4.508056 2.586576 2.254013 3.769998 42 H 8.859720 4.504208 2.586970 5.985059 6.122858 43 H 7.344902 2.553705 4.504946 5.759096 5.450239 44 H 4.190095 2.293856 6.125112 3.357583 2.075243 45 H 3.523623 3.817211 6.768101 2.732922 2.039727 46 H 4.200557 4.644567 5.473257 2.609307 5.166142 47 H 3.440266 4.394066 6.573428 3.932698 5.958967 48 H 4.593669 3.479811 4.883587 3.355287 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414375 6.405279 0.000000 9 N 9.127484 11.195515 7.630029 0.000000 10 C 1.317288 1.358439 5.702852 9.877377 0.000000 11 C 2.201565 1.317425 5.651679 11.291288 2.085883 12 C 2.434165 3.601576 3.366721 10.030029 3.471991 13 C 3.305461 4.411151 2.973648 10.014664 4.294755 14 C 4.606733 5.896918 2.478152 10.049325 5.724889 15 C 5.736713 6.928911 3.180180 10.371431 6.778241 16 C 4.701726 6.426038 1.299698 8.886655 5.971573 17 C 6.024726 8.043417 2.302629 7.750567 7.337497 18 C 5.222930 7.351308 1.381473 6.858663 6.522119 19 C 8.198699 10.327482 6.489939 1.156987 9.034900 20 C 5.596362 7.832313 2.467080 5.385031 6.807883 21 C 6.495991 8.747328 3.729600 4.825976 7.662541 22 C 7.214192 9.458559 4.874460 3.504820 8.268813 23 C 7.142220 9.340695 5.087480 2.591568 8.101024 24 C 6.330075 8.485185 4.253429 3.507516 7.291520 25 C 5.505111 7.692013 2.874895 4.829069 6.604057 26 C 4.049421 4.385673 4.434301 11.357766 4.680810 27 C 4.428652 4.484353 5.199631 11.543083 4.807063 28 C 5.516982 5.070747 6.545646 12.860893 5.664476 29 C 6.207347 5.543478 7.212752 13.939265 6.343574 30 C 5.943782 5.459952 6.686789 13.796010 6.248141 31 C 4.931903 4.901238 5.360130 12.569288 5.465831 32 H 2.097562 2.150169 6.317925 9.564533 1.080791 33 H 3.230396 2.144058 6.154344 12.243230 3.145152 34 H 3.197983 4.967303 1.952876 8.165258 4.324384 35 H 5.089129 6.144598 3.317530 10.940718 6.149937 36 H 6.896286 8.937495 3.344529 7.700267 8.193680 37 H 6.861363 9.070718 4.065376 5.629680 8.054610 38 H 8.040312 10.265355 5.831510 3.484192 9.062514 39 H 6.592991 8.630088 4.893837 3.489312 7.431830 40 H 5.103655 7.182310 2.528728 5.642978 6.180033 41 H 4.215615 4.531987 4.952700 10.747926 4.598518 42 H 7.154870 6.270312 8.285652 14.942866 7.170487 43 H 6.736197 6.136542 7.440086 14.699209 7.017266 44 H 3.260695 3.963291 4.084121 10.962236 4.120352 45 H 2.510905 4.179301 2.755001 9.206245 3.738934 46 H 5.626184 6.940553 3.005920 9.654649 6.647221 47 H 6.630824 7.919941 3.470607 10.541571 7.735748 48 H 6.094852 6.952456 4.187761 11.337986 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382157 1.552018 0.000000 14 C 4.800847 2.546287 1.563563 0.000000 15 C 5.892653 3.919338 2.561357 1.535075 0.000000 16 C 5.457212 2.975930 2.527144 1.506716 2.481795 17 C 7.231274 4.806226 4.827141 3.916586 4.667176 18 C 6.671929 4.391123 4.280199 3.673766 4.351454 19 C 10.336776 8.958673 8.935993 8.923500 9.275068 20 C 7.371704 5.364776 5.292365 4.938439 5.488222 21 C 8.350890 6.398425 6.529361 6.144774 6.774812 22 C 9.221191 7.474545 7.595017 7.342051 7.890871 23 C 9.219707 7.666208 7.631673 7.541356 7.940153 24 C 8.340831 6.828294 6.606649 6.600972 6.881556 25 C 7.374027 5.634961 5.353976 5.240927 5.571506 26 C 3.312530 2.514833 1.525451 2.537101 2.999970 27 C 3.715936 3.580505 2.535355 3.621626 3.665323 28 C 4.381825 4.716011 3.805715 4.764995 4.657172 29 C 4.702324 5.073126 4.347236 5.118540 5.097982 30 C 4.384552 4.384822 3.844025 4.417016 4.640881 31 C 3.694739 3.103784 2.557413 3.121952 3.619507 32 H 3.128973 4.458040 5.221411 6.626495 7.627085 33 H 1.080455 2.865657 3.583163 4.880841 5.917529 34 H 4.342206 2.648803 1.931195 2.502546 3.100619 35 H 4.928405 2.743329 2.164446 1.092082 2.154363 36 H 8.155278 5.767205 5.886489 4.952468 5.664024 37 H 8.594227 6.547933 6.815882 6.306816 7.048579 38 H 10.055227 8.333140 8.554510 8.271951 8.869235 39 H 8.587873 7.285915 6.949529 7.077638 7.224087 40 H 6.829138 5.151106 4.640633 4.617646 4.799087 41 H 3.990285 3.823670 2.730555 3.865586 3.818428 42 H 5.532899 6.119873 5.430001 6.168891 6.061740 43 H 5.036898 5.061322 4.689295 5.087908 5.351956 44 H 2.734089 1.090068 2.183942 2.822218 4.232533 45 H 3.301208 1.089483 2.177270 2.732126 4.177779 46 H 6.056018 4.216843 2.778460 2.167588 1.091073 47 H 6.849173 4.713826 3.512335 2.172839 1.092061 48 H 5.884239 4.246036 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718293 3.028503 2.501373 3.717409 1.398650 22 C 5.973414 4.403357 3.772169 2.452422 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540556 4.933106 3.762760 2.453493 2.418334 25 C 4.158852 3.753460 2.486646 3.719285 1.397793 26 C 3.869798 6.254695 5.767532 10.306977 6.776821 27 C 4.879854 7.248545 6.572460 10.556389 7.393284 28 C 6.129543 8.535119 7.920947 11.893982 8.770882 29 C 6.575779 8.987960 8.559431 12.933091 9.559747 30 C 5.868214 8.213354 7.964283 12.739816 9.098855 31 C 4.528704 6.855408 6.612105 11.493186 7.768661 32 H 6.751811 7.928905 7.026081 8.815893 7.098711 33 H 5.744785 7.656076 7.228755 11.259620 8.076885 34 H 2.467278 4.218281 3.204008 7.109697 3.804236 35 H 2.119876 4.263839 4.331057 9.801460 5.703161 36 H 3.490501 1.079167 2.204084 6.596978 2.931632 37 H 4.821441 2.743450 2.723895 4.582591 2.157505 38 H 6.860561 5.068652 4.645479 2.670944 3.401847 39 H 6.182573 5.870453 4.631784 2.672999 3.401124 40 H 3.779634 4.020337 2.684837 4.592614 2.146828 41 H 4.903420 7.154519 6.304342 9.804173 6.939059 42 H 7.639337 10.053455 9.635281 13.952120 10.629979 43 H 6.507184 8.765598 8.657461 13.624982 9.866902 44 H 3.397400 5.168290 5.019742 9.875300 6.133285 45 H 2.561057 3.946431 3.543876 8.121093 4.481812 46 H 2.769888 4.797986 4.201702 8.595325 5.103395 47 H 2.685929 4.466458 4.389524 9.436609 5.581895 48 H 3.436698 5.699847 5.407999 10.257142 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040443 9.082083 9.041495 7.941067 6.731897 27 C 8.716772 9.626858 9.388692 8.175426 7.089928 28 C 10.096941 11.008844 10.748977 9.515149 8.452062 29 C 10.847945 11.858877 11.725679 10.547454 9.403861 30 C 10.320636 11.430072 11.458547 10.375080 9.144393 31 C 8.965918 10.097676 10.184738 9.151923 7.891076 32 H 7.860012 8.297019 8.025834 7.273230 6.778947 33 H 9.084927 10.039296 10.092911 9.195207 8.148706 34 H 5.125492 6.013233 5.855749 4.742146 3.559088 35 H 6.797676 8.066524 8.396153 7.543700 6.170769 36 H 2.929161 4.245970 5.260100 5.269073 4.273410 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281449 9.077271 8.707450 7.441526 6.456926 42 H 11.924981 12.925343 12.764080 11.565596 10.443201 43 H 11.041009 12.202584 12.315020 11.278527 10.015379 44 H 7.088262 8.241799 8.554253 7.783667 6.553528 45 H 5.413138 6.510343 6.809663 6.096500 4.911461 46 H 6.457111 7.444821 7.323712 6.168502 4.938116 47 H 6.777628 7.933618 8.086962 7.122924 5.810708 48 H 7.837608 8.941668 8.944169 7.835904 6.553292 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654495 5.647932 6.481440 7.248912 7.254976 33 H 3.143331 3.631227 4.037454 4.053769 3.611990 34 H 3.201369 3.615508 4.998454 5.879953 5.637491 35 H 2.759322 4.034479 4.986284 5.041555 4.089585 36 H 7.308638 8.323807 9.604953 10.027244 9.208460 37 H 8.336650 9.153039 10.518450 11.155131 10.503801 38 H 10.057339 10.647584 12.031161 12.851041 12.375833 39 H 8.167584 8.218648 9.506710 10.631990 10.600612 40 H 5.917597 6.159569 7.500029 8.501799 8.334685 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728902 3.973026 4.903426 4.957161 4.024969 45 H 3.460288 4.489801 5.708510 6.125768 5.418161 46 H 3.319365 3.650630 4.732849 5.439509 5.223026 47 H 4.010411 4.726996 5.639290 5.963905 5.412874 48 H 2.673583 3.195721 3.931853 4.243819 3.859669 31 32 33 34 35 31 C 0.000000 32 H 6.506605 0.000000 33 H 3.122777 4.159047 0.000000 34 H 4.436608 4.953868 4.925380 0.000000 35 H 2.823182 7.125532 4.807316 3.501510 0.000000 36 H 7.853503 8.734459 8.586644 5.257779 5.208233 37 H 9.127825 8.318666 9.264368 5.652904 6.806449 38 H 11.028334 9.047046 10.877827 7.035107 8.933784 39 H 9.452448 7.325215 9.465491 5.024967 8.083105 40 H 7.139351 6.424734 7.563051 2.775600 5.630866 41 H 3.363095 5.297731 4.176839 3.177370 4.518857 42 H 3.383894 8.033445 4.818149 6.932244 6.048320 43 H 2.131928 8.044237 4.130806 6.555810 4.557428 44 H 2.788367 5.156167 2.700334 3.637919 2.575064 45 H 4.093889 4.587225 3.794587 2.552573 3.023255 46 H 4.244816 7.389566 6.232582 2.674080 3.059627 47 H 4.434443 8.579518 6.846435 3.908789 2.518377 48 H 3.076379 7.890703 5.746266 3.772791 2.474193 36 37 38 39 40 36 H 0.000000 37 H 2.317587 0.000000 38 H 4.709906 2.457952 0.000000 39 H 6.280786 4.949933 4.294679 0.000000 40 H 4.741739 4.290299 4.949957 2.472308 0.000000 41 H 8.230455 8.829095 10.120230 7.382051 5.480866 42 H 11.088658 12.237513 13.922604 11.609465 9.521027 43 H 9.711323 11.139990 13.116304 11.557245 9.248394 44 H 6.064058 7.097084 9.046767 8.298491 6.114119 45 H 4.854927 5.511892 7.326650 6.668207 4.602293 46 H 5.806251 6.889226 8.470036 6.394444 4.056926 47 H 5.354052 6.961468 8.863576 7.541265 5.151403 48 H 6.693208 8.111956 9.929934 8.103447 5.716871 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955840 4.499700 0.000000 45 H 4.572666 7.183335 6.061989 1.771438 0.000000 46 H 3.491618 6.394369 6.056848 4.763879 4.403376 47 H 4.895406 6.878309 5.991855 4.922470 4.823799 48 H 3.557329 5.139898 4.555419 4.423385 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306988 0.0724203 0.0654101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4951249618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000077 -0.000009 0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2577. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 761. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000130 -0.000000412 -0.000000435 2 9 -0.000000022 0.000000107 -0.000000096 3 9 0.000000596 0.000000855 0.000000357 4 8 0.000000198 0.000000221 0.000000016 5 7 -0.000000113 -0.000000123 -0.000000058 6 7 -0.000000297 0.000000328 0.000000879 7 7 -0.000000386 0.000000121 0.000000486 8 7 -0.000000051 -0.000000225 -0.000000450 9 7 -0.000000457 -0.000000464 -0.000000162 10 6 -0.000000199 0.000000171 0.000000707 11 6 -0.000000411 0.000000667 0.000000970 12 6 -0.000000051 -0.000000033 0.000000077 13 6 0.000000062 0.000000037 0.000000309 14 6 0.000000162 -0.000000126 -0.000000221 15 6 0.000000244 0.000000019 -0.000000418 16 6 -0.000000047 -0.000000118 -0.000000224 17 6 -0.000000219 -0.000000248 -0.000000440 18 6 -0.000000175 -0.000000547 -0.000000333 19 6 -0.000000359 -0.000000468 -0.000000043 20 6 -0.000000202 -0.000000340 -0.000000347 21 6 -0.000000377 -0.000000628 -0.000000154 22 6 -0.000000591 -0.000000549 -0.000000283 23 6 -0.000000189 -0.000000499 -0.000000105 24 6 -0.000000186 -0.000000183 -0.000000222 25 6 0.000000134 -0.000000237 -0.000000263 26 6 0.000000306 0.000000278 0.000000097 27 6 0.000000430 0.000000495 0.000000194 28 6 0.000000471 0.000000709 0.000000264 29 6 0.000000419 0.000000594 0.000000212 30 6 0.000000370 0.000000423 0.000000143 31 6 0.000000310 0.000000367 -0.000000075 32 1 -0.000000358 0.000000254 0.000000851 33 1 -0.000000068 0.000000277 0.000000644 34 1 0.000000074 0.000000120 -0.000000039 35 1 0.000000095 -0.000000099 -0.000000189 36 1 -0.000000311 -0.000000680 -0.000000583 37 1 -0.000000458 -0.000000791 -0.000000343 38 1 -0.000000595 -0.000000783 -0.000000276 39 1 -0.000000009 -0.000000124 -0.000000105 40 1 0.000000067 -0.000000093 -0.000000120 41 1 0.000000391 0.000000553 0.000000291 42 1 0.000000584 0.000000760 0.000000321 43 1 0.000000324 0.000000398 0.000000129 44 1 -0.000000083 -0.000000110 0.000000201 45 1 -0.000000305 -0.000000116 0.000000121 46 1 0.000000457 0.000000135 -0.000000341 47 1 0.000000467 -0.000000023 -0.000000580 48 1 0.000000488 0.000000130 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000970 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 0.000000331 RMS 0.000000093 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.14D-11 DEPred=-3.29D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.87847655D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32165 0.67835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 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0.00000 -0.00039 D98 -3.13522 0.00000 0.00000 -0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D100 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.12505 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 0.00000 -0.01395 D106 3.12432 0.00000 0.00000 -0.00000 0.00000 3.12433 D107 -3.13803 -0.00000 0.00000 -0.00000 0.00000 -3.13803 D108 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 0.00000 0.00000 -3.13757 D113 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D114 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 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=-5.492850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973920 7.928199 6.666774 2 9 0 -2.010735 10.807703 2.820774 3 9 0 2.348996 9.406348 -0.071960 4 8 0 1.087302 8.425756 4.448288 5 7 0 1.127548 11.186751 5.096731 6 7 0 2.119175 10.907638 5.972513 7 7 0 2.735373 12.581950 4.589421 8 7 0 -0.487353 7.382557 6.488938 9 7 0 3.761493 4.252807 11.999774 10 6 0 3.055905 11.767453 5.628271 11 6 0 1.517511 12.184063 4.282652 12 6 0 -0.104796 10.428540 5.106730 13 6 0 -0.056370 9.192565 4.169298 14 6 0 -1.346844 8.332258 4.367481 15 6 0 -1.354447 7.107853 3.441614 16 6 0 -1.471182 7.876914 5.798354 17 6 0 -2.190581 7.235587 8.031505 18 6 0 -0.870989 7.018630 7.765201 19 6 0 2.981990 4.723863 11.286262 20 6 0 0.123609 6.437373 8.684350 21 6 0 -0.112494 6.380322 10.061747 22 6 0 0.818375 5.817817 10.916924 23 6 0 2.013424 5.306457 10.402808 24 6 0 2.264338 5.366749 9.029870 25 6 0 1.324694 5.928432 8.182156 26 6 0 0.058716 9.653789 2.719805 27 6 0 1.168847 9.310341 1.952769 28 6 0 1.266846 9.753455 0.645384 29 6 0 0.295520 10.538330 0.050614 30 6 0 -0.817124 10.888829 0.804706 31 6 0 -0.912045 10.444225 2.109799 32 1 0 4.002426 11.814489 6.147884 33 1 0 0.888672 12.583455 3.500073 34 1 0 0.945313 8.005922 5.317350 35 1 0 -2.208109 8.961276 4.132530 36 1 0 -2.740528 7.011468 8.932577 37 1 0 -1.024886 6.794549 10.475499 38 1 0 0.629597 5.779423 11.983387 39 1 0 3.192214 4.971534 8.633076 40 1 0 1.514452 5.970887 7.116926 41 1 0 1.950836 8.700996 2.384526 42 1 0 0.412438 10.864249 -0.975661 43 1 0 -1.611955 11.500838 0.395503 44 1 0 -0.927122 11.085601 4.823363 45 1 0 -0.254333 10.104944 6.136244 46 1 0 -0.464739 6.500678 3.615390 47 1 0 -2.238575 6.494295 3.627252 48 1 0 -1.365845 7.414847 2.394490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900100 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654328 4.233238 4.794380 0.000000 5 N 5.468568 3.895186 5.601530 2.836405 0.000000 6 N 5.941268 5.196114 6.232363 3.089945 1.352118 7 N 7.653027 5.366713 5.653513 4.473254 2.188389 8 N 2.551933 5.244782 7.428727 2.780657 4.360967 9 N 9.344259 12.670411 13.201549 9.032704 10.132584 10 C 7.223376 5.871457 6.210248 4.053973 2.082861 11 C 6.630940 4.059554 5.231607 3.786473 1.345149 12 C 4.113067 3.000327 5.821066 2.421939 1.446947 13 C 4.043280 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875504 2.437282 3.847409 15 C 3.700989 3.808549 5.598551 2.951679 5.053427 16 C 1.736377 4.212674 7.168927 2.944443 4.266227 17 C 1.719250 6.320132 9.538664 5.000046 5.935872 18 C 2.540900 6.332729 8.802875 4.100832 5.337426 19 C 8.190256 11.558758 12.301852 8.003233 9.138827 20 C 3.985957 7.618184 9.510001 4.777718 6.036182 21 C 4.702076 8.696936 10.858535 6.093786 7.020744 22 C 6.074454 9.922221 11.660872 6.979751 7.924373 23 C 6.760553 10.195332 11.253554 6.785575 7.969761 24 C 6.291628 9.296940 9.958355 5.633279 7.115778 25 C 4.977302 7.979774 9.015295 4.498306 6.099889 26 C 5.268122 2.371569 3.619470 2.356631 3.023599 27 C 6.426094 3.620120 2.345527 2.648916 3.661573 28 C 7.587674 4.072628 1.343918 4.032010 4.678486 29 C 7.827873 3.614576 2.348014 4.942613 5.155193 30 C 6.912376 2.344316 3.604249 4.792625 4.721439 31 C 5.598905 1.358205 4.058528 3.679693 3.692296 32 H 8.002618 6.945601 6.871640 4.782267 3.124724 33 H 6.827812 3.467175 4.998597 4.269077 2.134750 34 H 4.145766 4.777142 5.742490 0.975546 3.193675 35 H 2.841849 2.273533 6.216352 3.353538 4.124200 36 H 2.455347 7.231744 10.616986 6.063113 6.863579 37 H 4.426091 8.698972 11.377762 6.591620 7.270183 38 H 6.772661 10.780001 12.705995 7.999393 8.770016 39 H 7.115435 9.742402 9.805930 5.820202 7.442950 40 H 4.917234 7.367405 8.011176 3.651091 5.606793 41 H 6.571764 4.508056 2.586576 2.254010 3.769992 42 H 8.859720 4.504208 2.586969 5.985058 6.122854 43 H 7.344899 2.553704 4.504946 5.759096 5.450236 44 H 4.190075 2.293863 6.125115 3.357583 2.075243 45 H 3.523611 3.817218 6.768099 2.732920 2.039728 46 H 4.200565 4.644565 5.473260 2.609306 5.166143 47 H 3.440277 4.394065 6.573435 3.932697 5.958968 48 H 4.593675 3.479810 4.883595 3.355288 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414394 6.405296 0.000000 9 N 9.127532 11.195574 7.630029 0.000000 10 C 1.317288 1.358439 5.702871 9.877440 0.000000 11 C 2.201565 1.317425 5.651693 11.291334 2.085883 12 C 2.434165 3.601575 3.366728 10.030051 3.471991 13 C 3.305459 4.411152 2.973652 10.014671 4.294754 14 C 4.606734 5.896918 2.478151 10.049324 5.724890 15 C 5.736713 6.928913 3.180173 10.371415 6.778242 16 C 4.701732 6.426040 1.299697 8.886656 5.971578 17 C 6.024732 8.043418 2.302628 7.750569 7.337504 18 C 5.222949 7.351324 1.381473 6.858664 6.522139 19 C 8.198746 10.327538 6.489940 1.156987 9.034959 20 C 5.596392 7.832342 2.467080 5.385032 6.807917 21 C 6.496057 8.747393 3.729606 4.825976 7.662613 22 C 7.214261 9.458630 4.874464 3.504820 8.268892 23 C 7.142263 9.340743 5.087481 2.591568 8.101077 24 C 6.330083 8.485198 4.253425 3.507516 7.291534 25 C 5.505108 7.692014 2.874889 4.829069 6.604059 26 C 4.049412 4.385668 4.434304 11.357772 4.680800 27 C 4.428637 4.484346 5.199632 11.543083 4.807048 28 C 5.516966 5.070738 6.545647 12.860893 5.664458 29 C 6.207334 5.543467 7.212752 13.939268 6.343558 30 C 5.943773 5.459941 6.686791 13.796016 6.248129 31 C 4.931897 4.901229 5.360133 12.569297 5.465822 32 H 2.097562 2.150169 6.317947 9.564607 1.080792 33 H 3.230396 2.144058 6.154355 12.243272 3.145152 34 H 3.197991 4.967316 1.952878 8.165263 4.324395 35 H 5.089130 6.144594 3.317530 10.940720 6.149936 36 H 6.896291 8.937492 3.344529 7.700272 8.193685 37 H 6.861450 9.070804 4.065387 5.629679 8.054704 38 H 8.040400 10.265447 5.831517 3.484192 9.062614 39 H 6.592976 8.630081 4.893831 3.489312 7.431820 40 H 5.103614 7.182276 2.528717 5.642978 6.179997 41 H 4.215597 4.531983 4.952701 10.747924 4.598502 42 H 7.154856 6.270300 8.285653 14.942867 7.170469 43 H 6.736191 6.136531 7.440088 14.699218 7.017255 44 H 3.260697 3.963289 4.084124 10.962256 4.120353 45 H 2.510909 4.179302 2.755010 9.206267 3.738937 46 H 5.626183 6.940557 3.005910 9.654628 6.647221 47 H 6.630825 7.919942 3.470595 10.541547 7.735748 48 H 6.094851 6.952458 4.187755 11.337971 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382160 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892656 3.919338 2.561358 1.535075 0.000000 16 C 5.457213 2.975929 2.527144 1.506716 2.481795 17 C 7.231269 4.806220 4.827138 3.916586 4.667176 18 C 6.671939 4.391128 4.280201 3.673766 4.351448 19 C 10.336818 8.958694 8.936000 8.923499 9.275053 20 C 7.371726 5.364787 5.292369 4.938438 5.488212 21 C 8.350943 6.398462 6.529381 6.144780 6.774800 22 C 9.221249 7.474581 7.595036 7.342056 7.890857 23 C 9.219745 7.666227 7.631680 7.541355 7.940139 24 C 8.340838 6.828290 6.606642 6.600965 6.881545 25 C 7.374024 5.634950 5.353965 5.240920 5.571497 26 C 3.312530 2.514834 1.525451 2.537101 2.999972 27 C 3.715939 3.580504 2.535355 3.621627 3.665328 28 C 4.381827 4.716010 3.805715 4.764996 4.657176 29 C 4.702323 5.073127 4.347236 5.118540 5.097984 30 C 4.384548 4.384825 3.844026 4.417016 4.640881 31 C 3.694735 3.103787 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221409 6.626496 7.627084 33 H 1.080455 2.865656 3.583169 4.880841 5.917535 34 H 4.342220 2.648805 1.931195 2.502545 3.100615 35 H 4.928401 2.743329 2.164446 1.092082 2.154363 36 H 8.155270 5.767198 5.886486 4.952467 5.664025 37 H 8.594300 6.547987 6.815914 6.306829 7.048569 38 H 10.055303 8.333188 8.554535 8.271958 8.869219 39 H 8.587863 7.285898 6.949512 7.077627 7.224076 40 H 6.829105 5.151070 4.640604 4.617633 4.799083 41 H 3.990289 3.823667 2.730554 3.865588 3.818434 42 H 5.532898 6.119874 5.430001 6.168892 6.061742 43 H 5.036892 5.061325 4.689296 5.087907 5.351955 44 H 2.734085 1.090068 2.183941 2.822215 4.232531 45 H 3.301207 1.089483 2.177270 2.732127 4.177779 46 H 6.056023 4.216842 2.778459 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246038 2.832834 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158849 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254694 5.767533 10.306982 6.776824 27 C 4.879855 7.248544 6.572461 10.556389 7.393284 28 C 6.129543 8.535118 7.920947 11.893981 8.770881 29 C 6.575780 8.987960 8.559432 12.933094 9.559748 30 C 5.868214 8.213354 7.964285 12.739822 9.098858 31 C 4.528704 6.855407 6.612107 11.493194 7.768665 32 H 6.751818 7.928916 7.026105 8.815962 7.098750 33 H 5.744783 7.656067 7.228762 11.259657 8.076903 34 H 2.467277 4.218280 3.204009 7.109702 3.804238 35 H 2.119875 4.263838 4.331058 9.801463 5.703162 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821451 2.743441 2.723897 4.582590 2.157506 38 H 6.860566 5.068647 4.645480 2.670944 3.401847 39 H 6.182568 5.870460 4.631784 2.673000 3.401125 40 H 3.779627 4.020347 2.684838 4.592613 2.146828 41 H 4.903421 7.154518 6.304341 9.804171 6.939058 42 H 7.639337 10.053454 9.635282 13.952122 10.629980 43 H 6.507184 8.765597 8.657463 13.624990 9.866906 44 H 3.397393 5.168279 5.019743 9.875319 6.133292 45 H 2.561056 3.946426 3.543882 8.121114 4.481825 46 H 2.769888 4.797988 4.201695 8.595306 5.103382 47 H 2.685928 4.466459 4.389515 9.436586 5.581880 48 H 3.436698 5.699847 5.407995 10.257128 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082099 9.041500 7.941058 6.731885 27 C 8.716786 9.626871 9.388693 8.175413 7.089913 28 C 10.096954 11.008856 10.748976 9.515135 8.452046 29 C 10.847962 11.858892 11.725681 10.547441 9.403847 30 C 10.320656 11.430091 11.458553 10.375071 9.144381 31 C 8.965939 10.097696 10.184745 9.151915 7.891066 32 H 7.860093 8.297108 8.025895 7.273249 6.778952 33 H 9.084973 10.039346 10.092944 9.195213 8.148702 34 H 5.125508 6.013248 5.855754 4.742137 3.559074 35 H 6.797686 8.066532 8.396155 7.543695 6.170763 36 H 2.929152 4.245966 5.260105 5.269084 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281460 9.077280 8.707449 7.441511 6.456910 42 H 11.924996 12.925357 12.764082 11.565583 10.443186 43 H 11.041029 12.202604 12.315027 11.278519 10.015368 44 H 7.088295 8.241832 8.554269 7.783661 6.553516 45 H 5.413178 6.510381 6.809682 6.096496 4.911450 46 H 6.457095 7.444802 7.323694 6.168488 4.938106 47 H 6.777605 7.933592 8.086941 7.122911 5.810701 48 H 7.837599 8.941656 8.944156 7.835892 6.553283 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654484 5.647912 6.481416 7.248891 7.254960 33 H 3.143339 3.631242 4.037470 4.053780 3.611994 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041557 4.089586 36 H 7.308636 8.323806 9.604952 10.027243 9.208457 37 H 8.336681 9.153065 10.518476 11.155160 10.503834 38 H 10.057364 10.647604 12.031181 12.851064 12.375861 39 H 8.167564 8.218623 9.506684 10.631966 10.600592 40 H 5.917568 6.159539 7.499999 8.501770 8.334658 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957166 4.024975 45 H 3.460288 4.489799 5.708509 6.125769 5.418164 46 H 3.319366 3.650633 4.732852 5.439509 5.223025 47 H 4.010413 4.727001 5.639295 5.963908 5.412876 48 H 2.673587 3.195728 3.931860 4.243823 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506594 0.000000 33 H 3.122779 4.159047 0.000000 34 H 4.436608 4.953878 4.925394 0.000000 35 H 2.823183 7.125532 4.807310 3.501510 0.000000 36 H 7.853500 8.734469 8.586631 5.257778 5.208231 37 H 9.127859 8.318769 9.264432 5.652929 6.806466 38 H 11.028362 9.047159 10.877894 7.035127 8.933796 39 H 9.452430 7.325207 9.465483 5.024949 8.083096 40 H 7.139325 6.424698 7.563020 2.775565 5.630853 41 H 3.363095 5.297709 4.176856 3.177367 4.518859 42 H 3.383894 8.033422 4.818160 6.932243 6.048321 43 H 2.131928 8.044223 4.130805 6.555810 4.557428 44 H 2.788373 5.156169 2.700328 3.637920 2.575060 45 H 4.093892 4.587229 3.794585 2.552574 3.023257 46 H 4.244815 7.389565 6.232591 2.674074 3.059627 47 H 4.434444 8.579519 6.846438 3.908784 2.518378 48 H 3.076380 7.890700 5.746274 3.772789 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741756 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829117 10.120247 7.382025 5.480834 42 H 11.088656 12.237542 13.922627 11.609440 9.520998 43 H 9.711321 11.140024 13.116333 11.557225 9.248368 44 H 6.064045 7.097135 9.046814 8.298473 6.114084 45 H 4.854919 5.511951 7.326701 6.668190 4.602257 46 H 5.806255 6.889211 8.470014 6.394432 4.056923 47 H 5.354053 6.961443 8.863545 7.541256 5.151407 48 H 6.693209 8.111950 9.929922 8.103434 5.716864 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955846 4.499707 0.000000 45 H 4.572661 7.183337 6.061993 1.771437 0.000000 46 H 3.491623 6.394369 6.056846 4.763877 4.403375 47 H 4.895413 6.878313 5.991855 4.922467 4.823800 48 H 3.557338 5.139901 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724201 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4946465005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000048 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1672. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3561 2387. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000114 -0.000000462 -0.000000493 2 9 0.000000137 0.000000078 -0.000000029 3 9 0.000000592 0.000000858 0.000000361 4 8 0.000000105 0.000000195 0.000000073 5 7 -0.000000034 -0.000000245 0.000000438 6 7 -0.000000503 0.000000374 0.000000501 7 7 -0.000000051 0.000000333 0.000000746 8 7 0.000000049 -0.000000227 -0.000000039 9 7 -0.000000471 -0.000000400 -0.000000138 10 6 -0.000000379 0.000000140 0.000000666 11 6 -0.000000322 0.000000386 0.000000782 12 6 -0.000000053 0.000000032 0.000000178 13 6 0.000000134 0.000000135 0.000000006 14 6 0.000000135 -0.000000090 -0.000000275 15 6 0.000000414 0.000000079 -0.000000388 16 6 -0.000000042 -0.000000169 -0.000000323 17 6 -0.000000082 -0.000000582 -0.000000459 18 6 -0.000000132 -0.000000376 -0.000000379 19 6 -0.000000013 -0.000000685 0.000000212 20 6 -0.000000221 -0.000000397 -0.000000276 21 6 -0.000000387 -0.000000468 -0.000000488 22 6 -0.000000599 -0.000000448 -0.000000145 23 6 -0.000000403 -0.000000364 -0.000000283 24 6 -0.000000153 -0.000000274 -0.000000443 25 6 -0.000000251 -0.000000246 -0.000000164 26 6 0.000000240 0.000000298 0.000000083 27 6 0.000000334 0.000000515 0.000000201 28 6 0.000000537 0.000000619 0.000000270 29 6 0.000000472 0.000000653 0.000000231 30 6 0.000000339 0.000000458 0.000000118 31 6 0.000000198 0.000000263 0.000000145 32 1 -0.000000406 0.000000273 0.000000832 33 1 -0.000000187 0.000000309 0.000000475 34 1 0.000000048 0.000000068 0.000000047 35 1 0.000000121 -0.000000078 -0.000000271 36 1 -0.000000294 -0.000000717 -0.000000577 37 1 -0.000000412 -0.000000671 -0.000000361 38 1 -0.000000500 -0.000000690 -0.000000218 39 1 -0.000000051 -0.000000206 -0.000000064 40 1 0.000000005 -0.000000168 -0.000000141 41 1 0.000000365 0.000000517 0.000000214 42 1 0.000000585 0.000000783 0.000000272 43 1 0.000000349 0.000000428 0.000000104 44 1 -0.000000163 -0.000000039 0.000000136 45 1 -0.000000235 -0.000000127 0.000000097 46 1 0.000000408 0.000000143 -0.000000341 47 1 0.000000406 -0.000000024 -0.000000558 48 1 0.000000484 0.000000215 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 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 0.000000496 RMS 0.000000109 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 4.23D-11 DEPred=-5.49D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.23525820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35314 0.64686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 -0.00000 0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 -0.00000 0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 0.00000 1.89773 A21 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 -0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 0.00000 -0.00000 0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A57 2.09356 0.00000 -0.00000 0.00000 -0.00000 2.09356 A58 2.09612 0.00000 -0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 -0.00000 -0.00000 -0.00000 -0.00000 2.09192 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09995 A63 2.10701 0.00000 -0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A65 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 -0.00000 0.00000 2.10485 A67 2.13561 -0.00000 -0.00000 0.00000 -0.00000 2.13561 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 -0.00000 -0.00000 2.08936 A71 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A73 2.07429 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0.00000 0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.216574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928234 6.666787 2 9 0 -2.010743 10.807680 2.820763 3 9 0 2.349016 9.406366 -0.071951 4 8 0 1.087312 8.425771 4.448297 5 7 0 1.127531 11.186772 5.096725 6 7 0 2.119160 10.907674 5.972509 7 7 0 2.735335 12.581996 4.589417 8 7 0 -0.487346 7.382552 6.488938 9 7 0 3.761470 4.252738 11.999762 10 6 0 3.055879 11.767501 5.628266 11 6 0 1.517478 12.184095 4.282651 12 6 0 -0.104805 10.428547 5.106726 13 6 0 -0.056364 9.192569 4.169298 14 6 0 -1.346833 8.332251 4.367481 15 6 0 -1.354420 7.107840 3.441622 16 6 0 -1.471172 7.876918 5.798357 17 6 0 -2.190566 7.235621 8.031518 18 6 0 -0.870980 7.018641 7.765207 19 6 0 2.981973 4.723809 11.286253 20 6 0 0.123613 6.437370 8.684352 21 6 0 -0.112466 6.380366 10.061755 22 6 0 0.818396 5.817844 10.916929 23 6 0 2.013414 5.306421 10.402803 24 6 0 2.264304 5.366668 9.029859 25 6 0 1.324668 5.928367 8.182149 26 6 0 0.058722 9.653789 2.719805 27 6 0 1.168859 9.310352 1.952774 28 6 0 1.266859 9.753462 0.645388 29 6 0 0.295525 10.538322 0.050612 30 6 0 -0.817126 10.888811 0.804698 31 6 0 -0.912046 10.444212 2.109792 32 1 0 4.002399 11.814549 6.147878 33 1 0 0.888633 12.583478 3.500072 34 1 0 0.945321 8.005932 5.317356 35 1 0 -2.208102 8.961260 4.132521 36 1 0 -2.740510 7.011514 8.932595 37 1 0 -1.024833 6.794642 10.475513 38 1 0 0.629636 5.779485 11.983396 39 1 0 3.192157 4.971404 8.633058 40 1 0 1.514406 5.970788 7.116913 41 1 0 1.950854 8.701017 2.384536 42 1 0 0.412443 10.864240 -0.975665 43 1 0 -1.611962 11.500809 0.395489 44 1 0 -0.927138 11.085599 4.823356 45 1 0 -0.254339 10.104954 6.136241 46 1 0 -0.464709 6.500671 3.615409 47 1 0 -2.238546 6.494278 3.627257 48 1 0 -1.365812 7.414828 2.394496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900080 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233238 4.794382 0.000000 5 N 5.468539 3.895186 5.601525 2.836407 0.000000 6 N 5.941243 5.196114 6.232356 3.089948 1.352118 7 N 7.652997 5.366711 5.653514 4.473265 2.188389 8 N 2.551933 5.244784 7.428730 2.780660 4.360984 9 N 9.344257 12.670428 13.201559 9.032716 10.132640 10 C 7.223348 5.871455 6.210240 4.053979 2.082861 11 C 6.630908 4.059554 5.231614 3.786486 1.345149 12 C 4.113037 3.000329 5.821064 2.421938 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875506 2.437281 3.847410 15 C 3.701008 3.808548 5.598558 2.951676 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320120 9.538665 5.000042 5.935855 18 C 2.540900 6.332725 8.802877 4.100831 5.337430 19 C 8.190254 11.558773 12.301860 8.003244 9.138879 20 C 3.985956 7.618186 9.510005 4.777721 6.036202 21 C 4.702076 8.696927 10.858524 6.093772 7.020731 22 C 6.074453 9.922218 11.660865 6.979743 7.924376 23 C 6.760551 10.195343 11.253561 6.785584 7.969805 24 C 6.291625 9.296963 9.958377 5.633306 7.115856 25 C 4.977298 7.979794 9.015316 4.498334 6.099961 26 C 5.268113 2.371569 3.619470 2.356632 3.023597 27 C 6.426091 3.620120 2.345527 2.648918 3.661569 28 C 7.587671 4.072628 1.343917 4.032011 4.678482 29 C 7.827866 3.614576 2.348014 4.942614 5.155189 30 C 6.912365 2.344317 3.604249 4.792626 4.721437 31 C 5.598892 1.358205 4.058528 3.679693 3.692294 32 H 8.002593 6.945600 6.871629 4.782272 3.124723 33 H 6.827778 3.467174 4.998610 4.269090 2.134750 34 H 4.145758 4.777142 5.742491 0.975546 3.193685 35 H 2.841847 2.273528 6.216351 3.353538 4.124201 36 H 2.455348 7.231731 10.616988 6.063108 6.863557 37 H 4.426093 8.698948 11.377739 6.591591 7.270134 38 H 6.772662 10.779991 12.705980 7.999376 8.770000 39 H 7.115431 9.742436 9.805965 5.820245 7.443060 40 H 4.917227 7.367436 8.011213 3.651146 5.606900 41 H 6.571765 4.508056 2.586576 2.254013 3.769988 42 H 8.859714 4.504208 2.586969 5.985060 6.122850 43 H 7.344886 2.553704 4.504946 5.759097 5.450235 44 H 4.190040 2.293865 6.125115 3.357583 2.075242 45 H 3.523580 3.817221 6.768096 2.732918 2.039728 46 H 4.200583 4.644567 5.473274 2.609307 5.166146 47 H 3.440308 4.394060 6.573440 3.932697 5.958969 48 H 4.593693 3.479811 4.883597 3.355282 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405316 0.000000 9 N 9.127603 11.195655 7.630029 0.000000 10 C 1.317288 1.358439 5.702892 9.877524 0.000000 11 C 2.201565 1.317425 5.651711 11.291400 2.085883 12 C 2.434165 3.601575 3.366740 10.030087 3.471991 13 C 3.305459 4.411156 2.973657 10.014687 4.294755 14 C 4.606737 5.896922 2.478150 10.049323 5.724892 15 C 5.736714 6.928919 3.180161 10.371389 6.778244 16 C 4.701733 6.426040 1.299698 8.886655 5.971579 17 C 6.024718 8.043400 2.302629 7.750566 7.337489 18 C 5.222957 7.351331 1.381473 6.858663 6.522148 19 C 8.198812 10.327611 6.489939 1.156987 9.035036 20 C 5.596420 7.832369 2.467079 5.385031 6.807947 21 C 6.496045 8.747381 3.729602 4.825977 7.662602 22 C 7.214267 9.458638 4.874462 3.504821 8.268900 23 C 7.142319 9.340804 5.087480 2.591568 8.101142 24 C 6.330182 8.485302 4.253427 3.507516 7.291645 25 C 5.505200 7.692105 2.874893 4.829069 6.604157 26 C 4.049410 4.385670 4.434307 11.357786 4.680799 27 C 4.428632 4.484349 5.199636 11.543096 4.807043 28 C 5.516960 5.070739 6.545650 12.860905 5.664453 29 C 6.207329 5.543467 7.212754 13.939281 6.343553 30 C 5.943770 5.459941 6.686793 13.796031 6.248126 31 C 4.931895 4.901230 5.360135 12.569312 5.465820 32 H 2.097562 2.150169 6.317969 9.564705 1.080791 33 H 3.230396 2.144058 6.154370 12.243331 3.145152 34 H 3.198004 4.967334 1.952880 8.165275 4.324410 35 H 5.089133 6.144595 3.317532 10.940724 6.149938 36 H 6.896271 8.937469 3.344529 7.700266 8.193664 37 H 6.861397 9.070747 4.065379 5.629681 8.054647 38 H 8.040384 10.265430 5.831513 3.484193 9.062598 39 H 6.593114 8.630228 4.893835 3.489312 7.431977 40 H 5.103747 7.182408 2.528723 5.642978 6.180137 41 H 4.215592 4.531987 4.952705 10.747934 4.598498 42 H 7.154851 6.270299 8.285654 14.942879 7.170463 43 H 6.736189 6.136529 7.440089 14.699233 7.017252 44 H 3.260696 3.963287 4.084132 10.962291 4.120351 45 H 2.510909 4.179301 2.755025 9.206304 3.738936 46 H 5.626187 6.940568 3.005894 9.654594 6.647227 47 H 6.630827 7.919947 3.470584 10.541515 7.735752 48 H 6.094848 6.952460 4.187744 11.337944 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800851 2.546287 1.563564 0.000000 15 C 5.892664 3.919338 2.561358 1.535075 0.000000 16 C 5.457212 2.975924 2.527142 1.506716 2.481796 17 C 7.231250 4.806203 4.827132 3.916586 4.667185 18 C 6.671944 4.391128 4.280201 3.673764 4.351443 19 C 10.336878 8.958727 8.936014 8.923498 9.275028 20 C 7.371748 5.364800 5.292374 4.938437 5.488200 21 C 8.350930 6.398448 6.529370 6.144775 6.774794 22 C 9.221253 7.474580 7.595031 7.342052 7.890845 23 C 9.219794 7.666255 7.631691 7.541353 7.940117 24 C 8.340925 6.828343 6.606669 6.600966 6.881515 25 C 7.374102 5.635001 5.353992 5.240922 5.571469 26 C 3.312537 2.514833 1.525451 2.537102 2.999975 27 C 3.715946 3.580502 2.535355 3.621630 3.665333 28 C 4.381834 4.716009 3.805715 4.764998 4.657182 29 C 4.702328 5.073126 4.347236 5.118541 5.097988 30 C 4.384551 4.384825 3.844026 4.417015 4.640883 31 C 3.694739 3.103788 2.557414 3.121951 3.619508 32 H 3.128972 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583175 4.880844 5.917542 34 H 4.342237 2.648810 1.931196 2.502542 3.100606 35 H 4.928402 2.743331 2.164447 1.092082 2.154363 36 H 8.155245 5.767177 5.886479 4.952468 5.664037 37 H 8.594247 6.547946 6.815888 6.306819 7.048570 38 H 10.055286 8.333173 8.554523 8.271953 8.869212 39 H 8.587986 7.285972 6.949552 7.077631 7.224038 40 H 6.829219 5.151147 4.640649 4.617637 4.799044 41 H 3.990299 3.823665 2.730554 3.865592 3.818440 42 H 5.532902 6.119874 5.430001 6.168892 6.061746 43 H 5.036894 5.061327 4.689296 5.087905 5.351956 44 H 2.734081 1.090068 2.183941 2.822213 4.232531 45 H 3.301205 1.089483 2.177270 2.732129 4.177780 46 H 6.056036 4.216843 2.778462 2.167588 1.091073 47 H 6.849180 4.713826 3.512335 2.172839 1.092061 48 H 5.884249 4.246037 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607394 5.701690 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718295 3.028501 2.501374 3.717409 1.398650 22 C 5.973415 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933107 3.762760 2.453494 2.418334 25 C 4.158850 3.753461 2.486645 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306995 6.776827 27 C 4.879857 7.248543 6.572462 10.556400 7.393288 28 C 6.129544 8.535117 7.920948 11.893992 8.770885 29 C 6.575779 8.987956 8.559432 12.933105 9.559751 30 C 5.868211 8.213347 7.964283 12.739836 9.098861 31 C 4.528700 6.855399 6.612105 11.493208 7.768668 32 H 6.751820 7.928902 7.026116 8.816051 7.098784 33 H 5.744780 7.656046 7.228763 11.259711 8.076921 34 H 2.467274 4.218274 3.204007 7.109713 3.804241 35 H 2.119875 4.263838 4.331058 9.801466 5.703164 36 H 3.490500 1.079167 2.204085 6.596977 2.931632 37 H 4.821445 2.743448 2.723895 4.582591 2.157505 38 H 6.860564 5.068650 4.645479 2.670944 3.401847 39 H 6.182570 5.870454 4.631784 2.673000 3.401125 40 H 3.779629 4.020339 2.684836 4.592614 2.146828 41 H 4.903424 7.154520 6.304344 9.804181 6.939063 42 H 7.639337 10.053451 9.635281 13.952133 10.629982 43 H 6.507180 8.765589 8.657461 13.625003 9.866909 44 H 3.397386 5.168257 5.019740 9.875351 6.133302 45 H 2.561053 3.946406 3.543883 8.121149 4.481840 46 H 2.769888 4.797995 4.201686 8.595273 5.103363 47 H 2.685932 4.466476 4.389513 9.436557 5.581868 48 H 3.436698 5.699855 5.407990 10.257103 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040450 9.082094 9.041510 7.941082 6.731908 27 C 8.716776 9.626864 9.388702 8.175437 7.089937 28 C 10.096944 11.008850 10.748985 9.515157 8.452068 29 C 10.847951 11.858886 11.725690 10.547463 9.403867 30 C 10.320646 11.430086 11.458563 10.375093 9.144401 31 C 8.965929 10.097691 10.184755 9.151938 7.891087 32 H 7.860082 8.297120 8.025969 7.273373 6.779059 33 H 9.084959 10.039348 10.092987 9.195290 8.148771 34 H 5.125495 6.013240 5.855762 4.742163 3.559103 35 H 6.797684 8.066532 8.396158 7.543701 6.170768 36 H 2.929157 4.245968 5.260100 5.269075 4.273412 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281449 9.077273 8.707457 7.441535 6.456935 42 H 11.924986 12.925351 12.764090 11.565604 10.443205 43 H 11.041020 12.202600 12.315037 11.278540 10.015387 44 H 7.088281 8.241830 8.554296 7.783710 6.553561 45 H 5.413164 6.510380 6.809712 6.096552 4.911505 46 H 6.457083 7.444784 7.323664 6.168448 4.938068 47 H 6.777607 7.933585 8.086915 7.122870 5.810662 48 H 7.837591 8.941643 8.944134 7.835863 6.553256 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481409 7.248884 7.254956 33 H 3.143349 3.631255 4.037483 4.053790 3.612001 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759321 4.034480 4.986285 5.041554 4.089582 36 H 7.308630 8.323805 9.604951 10.027239 9.208450 37 H 8.336655 9.153041 10.518452 11.155136 10.503810 38 H 10.057351 10.647590 12.031167 12.851051 12.375849 39 H 8.167601 8.218661 9.506720 10.632001 10.600626 40 H 5.917608 6.159580 7.500036 8.501803 8.334690 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319373 3.650645 4.732864 5.439519 5.223032 47 H 4.010414 4.727005 5.639298 5.963908 5.412873 48 H 2.673587 3.195729 3.931862 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953893 4.925410 0.000000 35 H 2.823179 7.125534 4.807309 3.501508 0.000000 36 H 7.853491 8.734450 8.586603 5.257772 5.208231 37 H 9.127834 8.318711 9.264380 5.652903 6.806460 38 H 11.028351 9.047143 10.877876 7.035113 8.933795 39 H 9.452465 7.325384 9.465592 5.024989 8.083104 40 H 7.139359 6.424849 7.563121 2.775622 5.630860 41 H 3.363095 5.297703 4.176869 3.177369 4.518860 42 H 3.383894 8.033414 4.818170 6.932243 6.048318 43 H 2.131928 8.044219 4.130809 6.555810 4.557423 44 H 2.788374 5.156167 2.700323 3.637923 2.575060 45 H 4.093894 4.587229 3.794582 2.552577 3.023263 46 H 4.244820 7.389570 6.232605 2.674064 3.059627 47 H 4.434442 8.579523 6.846442 3.908778 2.518376 48 H 3.076381 7.890697 5.746282 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317580 0.000000 38 H 4.709902 2.457952 0.000000 39 H 6.280789 4.949933 4.294679 0.000000 40 H 4.741743 4.290299 4.949957 2.472309 0.000000 41 H 8.230455 8.829093 10.120231 7.382064 5.480879 42 H 11.088653 12.237519 13.922614 11.609474 9.521030 43 H 9.711311 11.140001 13.116322 11.557259 9.248398 44 H 6.064019 7.097093 9.046799 8.298542 6.114150 45 H 4.854896 5.511906 7.326686 6.668266 4.602337 46 H 5.806263 6.889208 8.470001 6.394383 4.056872 47 H 5.354074 6.961460 8.863547 7.541202 5.151349 48 H 6.693220 8.111950 9.929913 8.103398 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955847 4.499710 0.000000 45 H 4.572659 7.183336 6.061995 1.771437 0.000000 46 H 3.491635 6.394379 6.056852 4.763878 4.403374 47 H 4.895419 6.878313 5.991851 4.922465 4.823801 48 H 3.557338 5.139904 4.555421 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4938119586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000002 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3496 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000240 -0.000000429 -0.000000451 2 9 0.000000087 0.000000116 -0.000000059 3 9 0.000000715 0.000000807 0.000000281 4 8 0.000000367 0.000000169 0.000000055 5 7 -0.000000867 0.000000834 0.000000890 6 7 0.000000194 -0.000000436 0.000000031 7 7 -0.000000261 0.000000466 0.000001181 8 7 -0.000000285 -0.000000162 -0.000000520 9 7 -0.000000500 -0.000000446 -0.000000143 10 6 -0.000000226 0.000000634 0.000000869 11 6 -0.000000117 -0.000000648 0.000000034 12 6 -0.000000064 0.000000081 0.000000104 13 6 -0.000000233 0.000000114 0.000000102 14 6 0.000000277 0.000000261 -0.000000196 15 6 0.000000167 0.000000093 -0.000000316 16 6 0.000000266 -0.000000452 -0.000000198 17 6 -0.000000275 -0.000000537 -0.000000574 18 6 -0.000000084 -0.000000360 -0.000000186 19 6 -0.000000273 -0.000000414 -0.000000093 20 6 -0.000000230 -0.000000373 -0.000000294 21 6 -0.000000349 -0.000000715 -0.000000175 22 6 -0.000000493 -0.000000572 -0.000000344 23 6 -0.000000304 -0.000000484 -0.000000137 24 6 -0.000000223 -0.000000243 -0.000000112 25 6 0.000000082 -0.000000206 -0.000000240 26 6 0.000000293 0.000000271 0.000000093 27 6 0.000000443 0.000000413 0.000000212 28 6 0.000000265 0.000000766 0.000000392 29 6 0.000000555 0.000000607 0.000000148 30 6 0.000000381 0.000000406 0.000000222 31 6 0.000000225 0.000000365 -0.000000025 32 1 -0.000000405 0.000000273 0.000000854 33 1 -0.000000116 0.000000368 0.000000543 34 1 0.000000123 0.000000056 -0.000000024 35 1 0.000000104 -0.000000066 -0.000000239 36 1 -0.000000295 -0.000000646 -0.000000573 37 1 -0.000000430 -0.000000743 -0.000000333 38 1 -0.000000568 -0.000000749 -0.000000271 39 1 -0.000000013 -0.000000089 -0.000000086 40 1 0.000000078 -0.000000076 -0.000000136 41 1 0.000000360 0.000000526 0.000000243 42 1 0.000000569 0.000000765 0.000000319 43 1 0.000000323 0.000000419 0.000000139 44 1 -0.000000238 -0.000000064 0.000000159 45 1 -0.000000274 -0.000000178 0.000000134 46 1 0.000000506 0.000000136 -0.000000314 47 1 0.000000488 -0.000000016 -0.000000575 48 1 0.000000497 0.000000158 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000085 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= -1.96D-11 DEPred=-8.22D-11 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.30813699D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.70733 0.29267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.918243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973910 7.928218 6.666781 2 9 0 -2.010740 10.807689 2.820767 3 9 0 2.349009 9.406360 -0.071953 4 8 0 1.087308 8.425766 4.448294 5 7 0 1.127536 11.186764 5.096728 6 7 0 2.119164 10.907660 5.972513 7 7 0 2.735350 12.581977 4.589421 8 7 0 -0.487349 7.382554 6.488938 9 7 0 3.761479 4.252764 11.999766 10 6 0 3.055887 11.767483 5.628272 11 6 0 1.517493 12.184079 4.282650 12 6 0 -0.104802 10.428545 5.106728 13 6 0 -0.056367 9.192568 4.169298 14 6 0 -1.346838 8.332254 4.367481 15 6 0 -1.354431 7.107846 3.441618 16 6 0 -1.471176 7.876916 5.798355 17 6 0 -2.190572 7.235605 8.031512 18 6 0 -0.870983 7.018636 7.765204 19 6 0 2.981980 4.723830 11.286256 20 6 0 0.123612 6.437372 8.684351 21 6 0 -0.112475 6.380353 10.061752 22 6 0 0.818390 5.817838 10.916927 23 6 0 2.013419 5.306435 10.402804 24 6 0 2.264316 5.366696 9.029862 25 6 0 1.324677 5.928389 8.182151 26 6 0 0.058719 9.653790 2.719805 27 6 0 1.168855 9.310348 1.952773 28 6 0 1.266854 9.753460 0.645387 29 6 0 0.295524 10.538325 0.050613 30 6 0 -0.817125 10.888818 0.804701 31 6 0 -0.912046 10.444217 2.109795 32 1 0 4.002406 11.814527 6.147886 33 1 0 0.888652 12.583465 3.500069 34 1 0 0.945318 8.005929 5.317354 35 1 0 -2.208105 8.961267 4.132525 36 1 0 -2.740517 7.011493 8.932587 37 1 0 -1.024849 6.794614 10.475508 38 1 0 0.629626 5.779468 11.983393 39 1 0 3.192176 4.971448 8.633063 40 1 0 1.514421 5.970820 7.116917 41 1 0 1.950847 8.701010 2.384533 42 1 0 0.412442 10.864243 -0.975663 43 1 0 -1.611960 11.500820 0.395494 44 1 0 -0.927133 11.085601 4.823357 45 1 0 -0.254339 10.104951 6.136242 46 1 0 -0.464720 6.500676 3.615401 47 1 0 -2.238557 6.494285 3.627255 48 1 0 -1.365826 7.414837 2.394493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900089 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233238 4.794381 0.000000 5 N 5.468552 3.895187 5.601527 2.836405 0.000000 6 N 5.941253 5.196115 6.232359 3.089946 1.352118 7 N 7.653010 5.366714 5.653513 4.473260 2.188389 8 N 2.551933 5.244783 7.428728 2.780659 4.360977 9 N 9.344258 12.670422 13.201554 9.032711 10.132618 10 C 7.223359 5.871457 6.210245 4.053976 2.082861 11 C 6.630923 4.059555 5.231607 3.786478 1.345149 12 C 4.113050 3.000328 5.821064 2.421939 1.446947 13 C 4.043273 2.871712 4.880549 1.404926 2.497713 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701000 3.808547 5.598555 2.951677 5.053427 16 C 1.736377 4.212671 7.168928 2.944443 4.266226 17 C 1.719250 6.320126 9.538664 5.000043 5.935862 18 C 2.540900 6.332727 8.802875 4.100831 5.337428 19 C 8.190255 11.558768 12.301856 8.003239 9.138859 20 C 3.985957 7.618186 9.510002 4.777719 6.036194 21 C 4.702076 8.696929 10.858526 6.093776 7.020732 22 C 6.074454 9.922218 11.660865 6.979744 7.924372 23 C 6.760552 10.195339 11.253557 6.785580 7.969787 24 C 6.291626 9.296955 9.958368 5.633296 7.115828 25 C 4.977299 7.979788 9.015307 4.498324 6.099935 26 C 5.268117 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648917 3.661571 28 C 7.587673 4.072628 1.343918 4.032010 4.678484 29 C 7.827870 3.614576 2.348014 4.942613 5.155191 30 C 6.912370 2.344317 3.604249 4.792626 4.721438 31 C 5.598898 1.358205 4.058528 3.679693 3.692295 32 H 8.002602 6.945602 6.871637 4.782271 3.124723 33 H 6.827794 3.467176 4.998598 4.269081 2.134750 34 H 4.145762 4.777142 5.742490 0.975546 3.193680 35 H 2.841848 2.273530 6.216352 3.353538 4.124201 36 H 2.455348 7.231737 10.616987 6.063110 6.863566 37 H 4.426093 8.698955 11.377745 6.591599 7.270146 38 H 6.772662 10.779993 12.705983 7.999380 8.770001 39 H 7.115432 9.742425 9.805952 5.820230 7.443021 40 H 4.917229 7.367426 8.011200 3.651128 5.606864 41 H 6.571764 4.508056 2.586576 2.254011 3.769989 42 H 8.859717 4.504208 2.586969 5.985059 6.122852 43 H 7.344892 2.553704 4.504946 5.759096 5.450236 44 H 4.190057 2.293864 6.125114 3.357583 2.075242 45 H 3.523593 3.817219 6.768097 2.732919 2.039728 46 H 4.200575 4.644565 5.473267 2.609306 5.166144 47 H 3.440295 4.394061 6.573438 3.932697 5.958968 48 H 4.593685 3.479808 4.883597 3.355285 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414406 6.405307 0.000000 9 N 9.127575 11.195622 7.630030 0.000000 10 C 1.317288 1.358439 5.702883 9.877490 0.000000 11 C 2.201565 1.317425 5.651703 11.291373 2.085883 12 C 2.434165 3.601575 3.366736 10.030074 3.471991 13 C 3.305459 4.411155 2.973655 10.014681 4.294755 14 C 4.606735 5.896920 2.478150 10.049324 5.724891 15 C 5.736713 6.928916 3.180166 10.371400 6.778243 16 C 4.701732 6.426040 1.299698 8.886656 5.971579 17 C 6.024723 8.043407 2.302629 7.750567 7.337494 18 C 5.222952 7.351327 1.381473 6.858664 6.522143 19 C 8.198785 10.327580 6.489940 1.156987 9.035004 20 C 5.596407 7.832357 2.467080 5.385032 6.807933 21 C 6.496045 8.747380 3.729603 4.825977 7.662600 22 C 7.214260 9.458629 4.874462 3.504821 8.268891 23 C 7.142296 9.340778 5.087481 2.591568 8.101114 24 C 6.330145 8.485263 4.253427 3.507516 7.291603 25 C 5.505166 7.692071 2.874892 4.829070 6.604121 26 C 4.049411 4.385670 4.434305 11.357781 4.680801 27 C 4.428634 4.484348 5.199634 11.543090 4.807047 28 C 5.516963 5.070739 6.545648 12.860899 5.664457 29 C 6.207332 5.543469 7.212753 13.939275 6.343557 30 C 5.943772 5.459943 6.686792 13.796025 6.248129 31 C 4.931897 4.901231 5.360134 12.569306 5.465822 32 H 2.097562 2.150169 6.317959 9.564664 1.080791 33 H 3.230396 2.144058 6.154363 12.243307 3.145152 34 H 3.197998 4.967326 1.952879 8.165270 4.324403 35 H 5.089131 6.144595 3.317532 10.940723 6.149937 36 H 6.896279 8.937478 3.344529 7.700268 8.193671 37 H 6.861409 9.070761 4.065381 5.629680 8.054660 38 H 8.040383 10.265429 5.831514 3.484193 9.062595 39 H 6.593065 8.630174 4.893834 3.489312 7.431921 40 H 5.103701 7.182361 2.528721 5.642978 6.180088 41 H 4.215594 4.531985 4.952702 10.747929 4.598501 42 H 7.154854 6.270301 8.285653 14.942874 7.170468 43 H 6.736190 6.136532 7.440089 14.699227 7.017255 44 H 3.260697 3.963288 4.084131 10.962280 4.120352 45 H 2.510909 4.179301 2.755020 9.206292 3.738937 46 H 5.626184 6.940562 3.005900 9.654608 6.647225 47 H 6.630825 7.919944 3.470588 10.541527 7.735750 48 H 6.094849 6.952459 4.187749 11.337955 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892659 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975927 2.527143 1.506716 2.481795 17 C 7.231259 4.806211 4.827135 3.916586 4.667181 18 C 6.671942 4.391129 4.280201 3.673765 4.351445 19 C 10.336853 8.958715 8.936009 8.923499 9.275039 20 C 7.371738 5.364795 5.292372 4.938437 5.488205 21 C 8.350931 6.398452 6.529373 6.144777 6.774797 22 C 9.221248 7.474579 7.595032 7.342053 7.890851 23 C 9.219773 7.666245 7.631687 7.541354 7.940126 24 C 8.340892 6.828325 6.606659 6.600966 6.881526 25 C 7.374073 5.634984 5.353983 5.240921 5.571480 26 C 3.312532 2.514833 1.525451 2.537102 2.999973 27 C 3.715940 3.580503 2.535355 3.621629 3.665330 28 C 4.381828 4.716009 3.805715 4.764997 4.657179 29 C 4.702324 5.073126 4.347236 5.118540 5.097985 30 C 4.384550 4.384825 3.844026 4.417015 4.640881 31 C 3.694737 3.103787 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221410 6.626498 7.627086 33 H 1.080455 2.865655 3.583170 4.880841 5.917536 34 H 4.342227 2.648809 1.931196 2.502543 3.100610 35 H 4.928401 2.743330 2.164446 1.092082 2.154363 36 H 8.155257 5.767186 5.886482 4.952468 5.664032 37 H 8.594262 6.547958 6.815895 6.306822 7.048571 38 H 10.055287 8.333177 8.554526 8.271955 8.869216 39 H 8.587940 7.285947 6.949539 7.077631 7.224053 40 H 6.829178 5.151122 4.640635 4.617636 4.799058 41 H 3.990291 3.823666 2.730554 3.865590 3.818437 42 H 5.532899 6.119874 5.430001 6.168892 6.061743 43 H 5.036894 5.061326 4.689296 5.087906 5.351954 44 H 2.734084 1.090068 2.183941 2.822214 4.232531 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056028 4.216842 2.778460 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246037 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434583 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158850 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254691 5.767533 10.306990 6.776825 27 C 4.879856 7.248543 6.572461 10.556395 7.393285 28 C 6.129544 8.535117 7.920947 11.893987 8.770883 29 C 6.575779 8.987958 8.559432 12.933100 9.559749 30 C 5.868213 8.213350 7.964284 12.739830 9.098860 31 C 4.528702 6.855403 6.612106 11.493203 7.768667 32 H 6.751819 7.928906 7.026110 8.816014 7.098768 33 H 5.744781 7.656056 7.228763 11.259689 8.076913 34 H 2.467276 4.218276 3.204008 7.109708 3.804239 35 H 2.119875 4.263838 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821446 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182570 5.870456 4.631784 2.673000 3.401125 40 H 3.779629 4.020341 2.684837 4.592614 2.146828 41 H 4.903423 7.154518 6.304342 9.804176 6.939060 42 H 7.639337 10.053452 9.635281 13.952128 10.629981 43 H 6.507182 8.765593 8.657462 13.624998 9.866908 44 H 3.397391 5.168269 5.019743 9.875341 6.133300 45 H 2.561055 3.946415 3.543884 8.121138 4.481835 46 H 2.769888 4.797992 4.201690 8.595287 5.103372 47 H 2.685930 4.466468 4.389513 9.436568 5.581873 48 H 3.436698 5.699852 5.407992 10.257114 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040452 9.082095 9.041505 7.941073 6.731900 27 C 8.716778 9.626865 9.388698 8.175428 7.089928 28 C 10.096946 11.008850 10.748980 9.515148 8.452060 29 C 10.847954 11.858886 11.725686 10.547455 9.403860 30 C 10.320648 11.430087 11.458559 10.375085 9.144394 31 C 8.965931 10.097692 10.184751 9.151930 7.891080 32 H 7.860079 8.297108 8.025937 7.273326 6.779019 33 H 9.084962 10.039344 10.092969 9.195261 8.148745 34 H 5.125498 6.013241 5.855759 4.742154 3.559093 35 H 6.797684 8.066532 8.396157 7.543699 6.170767 36 H 2.929157 4.245968 5.260102 5.269077 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281451 9.077273 8.707452 7.441526 6.456925 42 H 11.924988 12.925352 12.764086 11.565596 10.443198 43 H 11.041022 12.202600 12.315033 11.278533 10.015380 44 H 7.088286 8.241831 8.554287 7.783694 6.553547 45 H 5.413168 6.510380 6.809702 6.096534 4.911487 46 H 6.457089 7.444793 7.323676 6.168464 4.938083 47 H 6.777607 7.933589 8.086925 7.122885 5.810676 48 H 7.837595 8.941649 8.944143 7.835875 6.553267 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647912 6.481415 7.248890 7.254961 33 H 3.143342 3.631244 4.037471 4.053781 3.611996 34 H 3.201369 3.615507 4.998453 5.879952 5.637490 35 H 2.759322 4.034481 4.986285 5.041555 4.089583 36 H 7.308633 8.323805 9.604951 10.027241 9.208454 37 H 8.336662 9.153047 10.518458 11.155143 10.503817 38 H 10.057354 10.647592 12.031170 12.851054 12.375852 39 H 8.167588 8.218648 9.506707 10.631989 10.600615 40 H 5.917594 6.159565 7.500023 8.501792 8.334679 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728904 3.973026 4.903429 4.957165 4.024975 45 H 3.460288 4.489798 5.708508 6.125769 5.418164 46 H 3.319369 3.650638 4.732857 5.439513 5.223027 47 H 4.010413 4.727003 5.639296 5.963908 5.412873 48 H 2.673586 3.195729 3.931861 4.243823 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506595 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953887 4.925401 0.000000 35 H 2.823180 7.125533 4.807309 3.501509 0.000000 36 H 7.853496 8.734456 8.586617 5.257774 5.208231 37 H 9.127841 8.318722 9.264396 5.652910 6.806461 38 H 11.028353 9.047139 10.877879 7.035116 8.933794 39 H 9.452453 7.325320 9.465551 5.024975 8.083102 40 H 7.139348 6.424796 7.563084 2.775603 5.630858 41 H 3.363095 5.297708 4.176857 3.177368 4.518860 42 H 3.383894 8.033421 4.818161 6.932243 6.048320 43 H 2.131928 8.044224 4.130807 6.555810 4.557425 44 H 2.788373 5.156168 2.700326 3.637923 2.575060 45 H 4.093893 4.587229 3.794584 2.552577 3.023259 46 H 4.244816 7.389569 6.232595 2.674069 3.059627 47 H 4.434442 8.579521 6.846439 3.908781 2.518377 48 H 3.076379 7.890700 5.746275 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317576 0.000000 38 H 4.709901 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741746 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829099 10.120234 7.382050 5.480863 42 H 11.088654 12.237525 13.922617 11.609462 9.521019 43 H 9.711316 11.140007 13.116325 11.557248 9.248388 44 H 6.064032 7.097107 9.046803 8.298520 6.114130 45 H 4.854906 5.511919 7.326689 6.668242 4.602312 46 H 5.806260 6.889210 8.470008 6.394402 4.056891 47 H 5.354065 6.961455 8.863548 7.541221 5.151369 48 H 6.693215 8.111951 9.929917 8.103412 5.716843 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955846 4.499708 0.000000 45 H 4.572660 7.183336 6.061994 1.771437 0.000000 46 H 3.491629 6.394373 6.056847 4.763877 4.403374 47 H 4.895416 6.878313 5.991852 4.922466 4.823800 48 H 3.557338 5.139902 4.555418 4.423385 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941730416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000005 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3139 761. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000117 -0.000000366 -0.000000455 2 9 0.000000097 0.000000086 -0.000000075 3 9 0.000000626 0.000000846 0.000000342 4 8 0.000000220 0.000000210 0.000000054 5 7 -0.000000145 0.000000123 0.000000340 6 7 -0.000000207 0.000000108 0.000000671 7 7 -0.000000264 0.000000266 0.000000703 8 7 -0.000000039 -0.000000262 -0.000000234 9 7 -0.000000328 -0.000000538 -0.000000012 10 6 -0.000000390 0.000000215 0.000000703 11 6 -0.000000312 0.000000380 0.000000614 12 6 -0.000000117 -0.000000064 0.000000083 13 6 0.000000008 0.000000101 0.000000106 14 6 0.000000176 -0.000000032 -0.000000233 15 6 0.000000300 0.000000039 -0.000000412 16 6 -0.000000062 -0.000000177 -0.000000363 17 6 -0.000000058 -0.000000475 -0.000000527 18 6 -0.000000188 -0.000000488 -0.000000141 19 6 -0.000000610 -0.000000282 -0.000000331 20 6 -0.000000208 -0.000000355 -0.000000392 21 6 -0.000000350 -0.000000592 -0.000000318 22 6 -0.000000372 -0.000000613 -0.000000263 23 6 -0.000000212 -0.000000493 -0.000000137 24 6 -0.000000214 -0.000000253 -0.000000102 25 6 -0.000000023 -0.000000256 -0.000000125 26 6 0.000000301 0.000000265 0.000000099 27 6 0.000000402 0.000000492 0.000000219 28 6 0.000000477 0.000000674 0.000000303 29 6 0.000000482 0.000000626 0.000000178 30 6 0.000000339 0.000000452 0.000000130 31 6 0.000000192 0.000000335 0.000000089 32 1 -0.000000380 0.000000260 0.000000856 33 1 -0.000000120 0.000000318 0.000000593 34 1 0.000000059 0.000000081 -0.000000009 35 1 0.000000117 -0.000000094 -0.000000217 36 1 -0.000000290 -0.000000662 -0.000000572 37 1 -0.000000444 -0.000000699 -0.000000336 38 1 -0.000000561 -0.000000714 -0.000000293 39 1 -0.000000089 -0.000000139 -0.000000082 40 1 0.000000044 -0.000000125 -0.000000131 41 1 0.000000370 0.000000539 0.000000236 42 1 0.000000573 0.000000769 0.000000291 43 1 0.000000326 0.000000406 0.000000112 44 1 -0.000000141 -0.000000069 0.000000181 45 1 -0.000000242 -0.000000134 0.000000115 46 1 0.000000441 0.000000141 -0.000000335 47 1 0.000000449 -0.000000018 -0.000000571 48 1 0.000000485 0.000000166 -0.000000353 ------------------------------------------------------------------- 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 0.000000402 RMS 0.000000076 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= -6.82D-12 DEPred=-1.92D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.12843413D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58846 0.41154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13803 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 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 0.000021 0.000004 NO Predicted change in Energy=-2.175540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973897 7.928255 6.666796 2 9 0 -2.010744 10.807674 2.820757 3 9 0 2.349022 9.406364 -0.071947 4 8 0 1.087315 8.425776 4.448300 5 7 0 1.127527 11.186781 5.096720 6 7 0 2.119161 10.907684 5.972499 7 7 0 2.735325 12.582011 4.589408 8 7 0 -0.487345 7.382551 6.488941 9 7 0 3.761461 4.252709 11.999756 10 6 0 3.055875 11.767517 5.628255 11 6 0 1.517469 12.184103 4.282644 12 6 0 -0.104806 10.428552 5.106725 13 6 0 -0.056363 9.192571 4.169300 14 6 0 -1.346830 8.332252 4.367484 15 6 0 -1.354415 7.107839 3.441628 16 6 0 -1.471169 7.876923 5.798361 17 6 0 -2.190561 7.235640 8.031526 18 6 0 -0.870978 7.018647 7.765211 19 6 0 2.981966 4.723787 11.286249 20 6 0 0.123614 6.437371 8.684355 21 6 0 -0.112469 6.380355 10.061757 22 6 0 0.818391 5.817826 10.916929 23 6 0 2.013410 5.306407 10.402801 24 6 0 2.264304 5.366666 9.029858 25 6 0 1.324670 5.928372 8.182150 26 6 0 0.058724 9.653788 2.719805 27 6 0 1.168863 9.310352 1.952777 28 6 0 1.266862 9.753459 0.645389 29 6 0 0.295527 10.538315 0.050609 30 6 0 -0.817126 10.888802 0.804694 31 6 0 -0.912046 10.444206 2.109789 32 1 0 4.002396 11.814568 6.147865 33 1 0 0.888619 12.583485 3.500067 34 1 0 0.945323 8.005935 5.317359 35 1 0 -2.208100 8.961259 4.132522 36 1 0 -2.740505 7.011541 8.932606 37 1 0 -1.024837 6.794627 10.475516 38 1 0 0.629629 5.779458 11.983395 39 1 0 3.192157 4.971405 8.633057 40 1 0 1.514411 5.970801 7.116916 41 1 0 1.950859 8.701021 2.384541 42 1 0 0.412445 10.864229 -0.975668 43 1 0 -1.611964 11.500796 0.395482 44 1 0 -0.927141 11.085599 4.823353 45 1 0 -0.254338 10.104960 6.136240 46 1 0 -0.464703 6.500672 3.615418 47 1 0 -2.238540 6.494275 3.627266 48 1 0 -1.365807 7.414823 2.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900074 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654319 4.233238 4.794381 0.000000 5 N 5.468529 3.895186 5.601522 2.836409 0.000000 6 N 5.941236 5.196114 6.232346 3.089945 1.352118 7 N 7.652986 5.366709 5.653511 4.473269 2.188389 8 N 2.551933 5.244786 7.428731 2.780663 4.360992 9 N 9.344257 12.670435 13.201559 9.032720 10.132663 10 C 7.223341 5.871454 6.210233 4.053981 2.082861 11 C 6.630897 4.059551 5.231613 3.786489 1.345149 12 C 4.113027 3.000330 5.821063 2.421939 1.446947 13 C 4.043264 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875507 2.437281 3.847410 15 C 3.701014 3.808547 5.598560 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266225 17 C 1.719250 6.320117 9.538665 5.000041 5.935850 18 C 2.540900 6.332726 8.802877 4.100832 5.337434 19 C 8.190255 11.558780 12.301860 8.003247 9.138901 20 C 3.985957 7.618189 9.510005 4.777723 6.036213 21 C 4.702076 8.696935 10.858527 6.093777 7.020749 22 C 6.074454 9.922227 11.660867 6.979748 7.924398 23 C 6.760552 10.195349 11.253561 6.785588 7.969824 24 C 6.291626 9.296964 9.958374 5.633306 7.115868 25 C 4.977299 7.979794 9.015312 4.498333 6.099968 26 C 5.268110 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648917 3.661567 28 C 7.587670 4.072628 1.343918 4.032011 4.678479 29 C 7.827865 3.614576 2.348014 4.942614 5.155188 30 C 6.912362 2.344317 3.604249 4.792626 4.721436 31 C 5.598888 1.358205 4.058528 3.679693 3.692293 32 H 8.002586 6.945598 6.871619 4.782273 3.124723 33 H 6.827764 3.467171 4.998616 4.269095 2.134750 34 H 4.145757 4.777143 5.742490 0.975546 3.193690 35 H 2.841846 2.273526 6.216352 3.353538 4.124200 36 H 2.455347 7.231726 10.616987 6.063106 6.863550 37 H 4.426093 8.698959 11.377745 6.591598 7.270154 38 H 6.772662 10.780003 12.705984 7.999383 8.770025 39 H 7.115432 9.742435 9.805959 5.820243 7.443069 40 H 4.917229 7.367431 8.011206 3.651140 5.606899 41 H 6.571765 4.508056 2.586576 2.254012 3.769985 42 H 8.859712 4.504208 2.586969 5.985059 6.122848 43 H 7.344882 2.553704 4.504946 5.759096 5.450234 44 H 4.190026 2.293867 6.125115 3.357583 2.075242 45 H 3.523568 3.817224 6.768095 2.732917 2.039728 46 H 4.200589 4.644566 5.473276 2.609306 5.166146 47 H 3.440318 4.394059 6.573443 3.932697 5.958969 48 H 4.593698 3.479809 4.883601 3.355282 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414425 6.405326 0.000000 9 N 9.127632 11.195690 7.630029 0.000000 10 C 1.317288 1.358439 5.702904 9.877561 0.000000 11 C 2.201565 1.317425 5.651719 11.291427 2.085883 12 C 2.434166 3.601575 3.366746 10.030101 3.471991 13 C 3.305457 4.411158 2.973660 10.014692 4.294755 14 C 4.606736 5.896922 2.478149 10.049322 5.724893 15 C 5.736712 6.928920 3.180156 10.371379 6.778245 16 C 4.701735 6.426041 1.299698 8.886656 5.971582 17 C 6.024717 8.043396 2.302629 7.750567 7.337487 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198839 10.327642 6.489940 1.156987 9.035070 20 C 5.596434 7.832383 2.467079 5.385031 6.807963 21 C 6.496069 8.747404 3.729604 4.825977 7.662627 22 C 7.214295 9.458666 4.874463 3.504820 8.268932 23 C 7.142343 9.340831 5.087481 2.591568 8.101171 24 C 6.330198 8.485321 4.253426 3.507516 7.291666 25 C 5.505209 7.692117 2.874891 4.829069 6.604170 26 C 4.049405 4.385669 4.434309 11.357791 4.680796 27 C 4.428624 4.484348 5.199637 11.543098 4.807038 28 C 5.516951 5.070737 6.545650 12.860906 5.664446 29 C 6.207323 5.543464 7.212755 13.939284 6.343547 30 C 5.943766 5.459938 6.686794 13.796036 6.248121 31 C 4.931892 4.901227 5.360137 12.569318 5.465817 32 H 2.097562 2.150169 6.317981 9.564748 1.080791 33 H 3.230396 2.144058 6.154377 12.243355 3.145152 34 H 3.198007 4.967342 1.952882 8.165278 4.324417 35 H 5.089133 6.144594 3.317533 10.940725 6.149937 36 H 6.896268 8.937461 3.344529 7.700268 8.193659 37 H 6.861423 9.070772 4.065383 5.629680 8.054675 38 H 8.040415 10.265463 5.831515 3.484193 9.062633 39 H 6.593125 8.630244 4.893833 3.489312 7.431995 40 H 5.103747 7.182411 2.528719 5.642978 6.180141 41 H 4.215582 4.531987 4.952706 10.747935 4.598493 42 H 7.154844 6.270296 8.285655 14.942882 7.170457 43 H 6.736186 6.136526 7.440090 14.699239 7.017248 44 H 3.260698 3.963286 4.084136 10.962305 4.120352 45 H 2.510911 4.179301 2.755032 9.206318 3.738938 46 H 5.626184 6.940570 3.005887 9.654581 6.647228 47 H 6.630827 7.919948 3.470577 10.541500 7.735752 48 H 6.094846 6.952462 4.187740 11.337934 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975923 2.527142 1.506716 2.481796 17 C 7.231244 4.806197 4.827129 3.916586 4.667187 18 C 6.671948 4.391130 4.280201 3.673764 4.351441 19 C 10.336903 8.958740 8.936020 8.923498 9.275019 20 C 7.371759 5.364806 5.292376 4.938436 5.488195 21 C 8.350948 6.398461 6.529377 6.144777 6.774789 22 C 9.221276 7.474594 7.595038 7.342053 7.890839 23 C 9.219815 7.666266 7.631696 7.541353 7.940109 24 C 8.340939 6.828349 6.606670 6.600964 6.881506 25 C 7.374110 5.635003 5.353991 5.240919 5.571462 26 C 3.312536 2.514833 1.525451 2.537102 2.999975 27 C 3.715946 3.580501 2.535355 3.621630 3.665335 28 C 4.381833 4.716009 3.805715 4.764998 4.657183 29 C 4.702327 5.073127 4.347236 5.118541 5.097988 30 C 4.384550 4.384826 3.844026 4.417014 4.640883 31 C 3.694737 3.103789 2.557414 3.121950 3.619507 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583177 4.880843 5.917543 34 H 4.342243 2.648812 1.931196 2.502541 3.100603 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155236 5.767169 5.886475 4.952468 5.664040 37 H 8.594268 6.547961 6.815897 6.306824 7.048568 38 H 10.055313 8.333190 8.554532 8.271955 8.869205 39 H 8.587997 7.285975 6.949551 7.077627 7.224029 40 H 6.829219 5.151143 4.640644 4.617632 4.799037 41 H 3.990299 3.823663 2.730554 3.865593 3.818442 42 H 5.532901 6.119874 5.430001 6.168892 6.061746 43 H 5.036892 5.061328 4.689296 5.087904 5.351954 44 H 2.734080 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089484 2.177270 2.732129 4.177779 46 H 6.056037 4.216842 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228049 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254687 5.767533 10.306999 6.776829 27 C 4.879857 7.248542 6.572462 10.556402 7.393289 28 C 6.129545 8.535116 7.920948 11.893993 8.770885 29 C 6.575779 8.987955 8.559432 12.933108 9.559752 30 C 5.868211 8.213345 7.964283 12.739840 9.098862 31 C 4.528700 6.855397 6.612106 11.493213 7.768670 32 H 6.751824 7.928902 7.026126 8.816091 7.098802 33 H 5.744778 7.656038 7.228766 11.259733 8.076930 34 H 2.467274 4.218274 3.204008 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743445 2.723896 4.582591 2.157505 38 H 6.860566 5.068649 4.645480 2.670944 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779627 4.020342 2.684836 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804182 6.939063 42 H 7.639336 10.053450 9.635281 13.952135 10.629983 43 H 6.507179 8.765587 8.657461 13.625008 9.866910 44 H 3.397383 5.168249 5.019740 9.875364 6.133307 45 H 2.561052 3.946399 3.543885 8.121163 4.481847 46 H 2.769888 4.797997 4.201684 8.595261 5.103357 47 H 2.685931 4.466479 4.389509 9.436543 5.581860 48 H 3.436698 5.699857 5.407988 10.257094 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040456 9.082100 9.041513 7.941082 6.731907 27 C 8.716780 9.626868 9.388704 8.175435 7.089934 28 C 10.096948 11.008854 10.748986 9.515155 8.452065 29 C 10.847956 11.858891 11.725692 10.547462 9.403864 30 C 10.320652 11.430093 11.458567 10.375092 9.144399 31 C 8.965935 10.097699 10.184760 9.151938 7.891085 32 H 7.860111 8.297155 8.026003 7.273397 6.779074 33 H 9.084975 10.039368 10.093005 9.195302 8.148777 34 H 5.125500 6.013245 5.855766 4.742163 3.559102 35 H 6.797688 8.066536 8.396160 7.543700 6.170767 36 H 2.929155 4.245966 5.260101 5.269078 4.273416 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281452 9.077276 8.707457 7.441533 6.456932 42 H 11.924991 12.925356 12.764092 11.565602 10.443202 43 H 11.041027 12.202607 12.315041 11.278540 10.015385 44 H 7.088292 8.241844 8.554306 7.783715 6.553562 45 H 5.413177 6.510396 6.809724 6.096558 4.911507 46 H 6.457076 7.444775 7.323653 6.168438 4.938060 47 H 6.777598 7.933574 8.086903 7.122859 5.810653 48 H 7.837588 8.941638 8.944126 7.835855 6.553250 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654478 5.647900 6.481400 7.248877 7.254951 33 H 3.143351 3.631259 4.037487 4.053793 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089581 36 H 7.308628 8.323803 9.604950 10.027237 9.208447 37 H 8.336664 9.153048 10.518459 11.155144 10.503820 38 H 10.057359 10.647596 12.031173 12.851059 12.375858 39 H 8.167599 8.218657 9.506715 10.631996 10.600623 40 H 5.917601 6.159573 7.500029 8.501797 8.334684 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125769 5.418167 46 H 3.319373 3.650646 4.732865 5.439519 5.223031 47 H 4.010415 4.727007 5.639300 5.963910 5.412873 48 H 2.673588 3.195732 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953899 4.925416 0.000000 35 H 2.823178 7.125534 4.807305 3.501508 0.000000 36 H 7.853488 8.734447 8.586592 5.257771 5.208230 37 H 9.127844 8.318741 9.264399 5.652910 6.806466 38 H 11.028360 9.047184 10.877900 7.035119 8.933799 39 H 9.452463 7.325405 9.465602 5.024987 8.083101 40 H 7.139353 6.424854 7.563121 2.775615 5.630856 41 H 3.363095 5.297696 4.176874 3.177368 4.518860 42 H 3.383894 8.033406 4.818173 6.932243 6.048318 43 H 2.131928 8.044215 4.130809 6.555810 4.557422 44 H 2.788376 5.156168 2.700321 3.637925 2.575058 45 H 4.093895 4.587231 3.794581 2.552579 3.023264 46 H 4.244819 7.389571 6.232608 2.674060 3.059627 47 H 4.434442 8.579523 6.846443 3.908774 2.518377 48 H 3.076381 7.890697 5.746284 3.772775 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709898 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829099 10.120236 7.382060 5.480872 42 H 11.088651 12.237527 13.922621 11.609469 9.521023 43 H 9.711308 11.140011 13.116332 11.557256 9.248391 44 H 6.064008 7.097108 9.046816 8.298544 6.114145 45 H 4.854887 5.511923 7.326704 6.668269 4.602333 46 H 5.806268 6.889203 8.469992 6.394372 4.056864 47 H 5.354079 6.961453 8.863535 7.541190 5.151342 48 H 6.693223 8.111948 9.929907 8.103388 5.716822 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572656 7.183337 6.061997 1.771437 0.000000 46 H 3.491638 6.394379 6.056850 4.763876 4.403373 47 H 4.895422 6.878315 5.991851 4.922464 4.823801 48 H 3.557342 5.139905 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724196 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936075835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000025 0.000009 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2791 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000000508 -0.000000488 2 9 0.000000126 0.000000131 -0.000000045 3 9 0.000000663 0.000000795 0.000000293 4 8 0.000000264 0.000000150 0.000000066 5 7 -0.000000465 0.000000513 0.000000597 6 7 -0.000000149 -0.000000080 0.000000421 7 7 -0.000000195 0.000000353 0.000000851 8 7 -0.000000136 -0.000000006 -0.000000278 9 7 -0.000000471 -0.000000367 -0.000000130 10 6 -0.000000324 0.000000373 0.000000738 11 6 -0.000000205 -0.000000184 0.000000403 12 6 -0.000000089 0.000000014 0.000000143 13 6 -0.000000118 0.000000159 0.000000077 14 6 0.000000244 0.000000128 -0.000000220 15 6 0.000000278 0.000000063 -0.000000366 16 6 0.000000234 -0.000000334 -0.000000204 17 6 -0.000000181 -0.000000641 -0.000000555 18 6 -0.000000120 -0.000000389 -0.000000283 19 6 -0.000000132 -0.000000595 0.000000059 20 6 -0.000000253 -0.000000393 -0.000000332 21 6 -0.000000395 -0.000000673 -0.000000289 22 6 -0.000000588 -0.000000535 -0.000000236 23 6 -0.000000351 -0.000000393 -0.000000205 24 6 -0.000000157 -0.000000183 -0.000000296 25 6 -0.000000034 -0.000000208 -0.000000212 26 6 0.000000296 0.000000260 0.000000103 27 6 0.000000381 0.000000422 0.000000208 28 6 0.000000345 0.000000713 0.000000341 29 6 0.000000538 0.000000631 0.000000178 30 6 0.000000377 0.000000468 0.000000190 31 6 0.000000205 0.000000328 0.000000033 32 1 -0.000000387 0.000000262 0.000000855 33 1 -0.000000105 0.000000334 0.000000559 34 1 0.000000081 0.000000069 -0.000000015 35 1 0.000000103 -0.000000076 -0.000000235 36 1 -0.000000311 -0.000000707 -0.000000576 37 1 -0.000000452 -0.000000760 -0.000000346 38 1 -0.000000558 -0.000000751 -0.000000256 39 1 -0.000000000 -0.000000090 -0.000000073 40 1 0.000000063 -0.000000089 -0.000000125 41 1 0.000000350 0.000000495 0.000000218 42 1 0.000000573 0.000000778 0.000000306 43 1 0.000000348 0.000000445 0.000000132 44 1 -0.000000163 -0.000000064 0.000000175 45 1 -0.000000248 -0.000000157 0.000000087 46 1 0.000000449 0.000000145 -0.000000332 47 1 0.000000441 -0.000000027 -0.000000567 48 1 0.000000486 0.000000181 -0.000000373 ------------------------------------------------------------------- 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 0.000000497 RMS 0.000000094 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= -5.05D-11 DEPred=-2.18D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.38037938D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40314 0.59686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 -0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 -0.00000 2.63120 R44 2.63159 0.00000 -0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 -0.00000 0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90164 0.00000 0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 0.00000 -0.00000 0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 -0.00000 1.90850 A31 1.90260 0.00000 -0.00000 0.00000 -0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 -0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 0.00000 -0.00000 0.00000 2.11095 A44 2.24362 0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 0.00000 0.00000 0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 0.00000 -0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 -0.00000 0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -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 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.506917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973905 7.928231 6.666786 2 9 0 -2.010741 10.807684 2.820764 3 9 0 2.349013 9.406362 -0.071952 4 8 0 1.087311 8.425769 4.448295 5 7 0 1.127533 11.186769 5.096726 6 7 0 2.119163 10.907667 5.972508 7 7 0 2.735340 12.581989 4.589417 8 7 0 -0.487348 7.382552 6.488938 9 7 0 3.761473 4.252747 11.999764 10 6 0 3.055883 11.767494 5.628266 11 6 0 1.517483 12.184088 4.282649 12 6 0 -0.104803 10.428546 5.106727 13 6 0 -0.056365 9.192569 4.169299 14 6 0 -1.346835 8.332253 4.367482 15 6 0 -1.354425 7.107843 3.441621 16 6 0 -1.471174 7.876917 5.798356 17 6 0 -2.190568 7.235618 8.031517 18 6 0 -0.870981 7.018639 7.765206 19 6 0 2.981975 4.723817 11.286254 20 6 0 0.123612 6.437371 8.684352 21 6 0 -0.112473 6.380355 10.061753 22 6 0 0.818391 5.817835 10.916928 23 6 0 2.013416 5.306426 10.402804 24 6 0 2.264311 5.366685 9.029861 25 6 0 1.324674 5.928381 8.182150 26 6 0 0.058721 9.653789 2.719805 27 6 0 1.168857 9.310350 1.952774 28 6 0 1.266857 9.753460 0.645388 29 6 0 0.295525 10.538323 0.050612 30 6 0 -0.817125 10.888814 0.804699 31 6 0 -0.912046 10.444214 2.109793 32 1 0 4.002403 11.814540 6.147877 33 1 0 0.888639 12.583473 3.500071 34 1 0 0.945320 8.005930 5.317355 35 1 0 -2.208103 8.961263 4.132523 36 1 0 -2.740513 7.011512 8.932593 37 1 0 -1.024844 6.794620 10.475511 38 1 0 0.629627 5.779468 11.983394 39 1 0 3.192169 4.971431 8.633061 40 1 0 1.514417 5.970811 7.116916 41 1 0 1.950851 8.701013 2.384535 42 1 0 0.412442 10.864240 -0.975665 43 1 0 -1.611961 11.500813 0.395491 44 1 0 -0.927136 11.085599 4.823357 45 1 0 -0.254338 10.104952 6.136242 46 1 0 -0.464714 6.500674 3.615406 47 1 0 -2.238551 6.494281 3.627258 48 1 0 -1.365818 7.414831 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900083 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233238 4.794381 0.000000 5 N 5.468542 3.895186 5.601526 2.836407 0.000000 6 N 5.941246 5.196114 6.232354 3.089945 1.352118 7 N 7.653000 5.366711 5.653513 4.473263 2.188389 8 N 2.551933 5.244784 7.428730 2.780661 4.360982 9 N 9.344258 12.670426 13.201557 9.032714 10.132632 10 C 7.223352 5.871455 6.210241 4.053978 2.082861 11 C 6.630912 4.059552 5.231611 3.786482 1.345149 12 C 4.113041 3.000329 5.821064 2.421939 1.446947 13 C 4.043270 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437281 3.847409 15 C 3.701006 3.808549 5.598556 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266226 17 C 1.719250 6.320122 9.538665 5.000042 5.935856 18 C 2.540900 6.332726 8.802876 4.100832 5.337430 19 C 8.190255 11.558771 12.301858 8.003242 9.138872 20 C 3.985957 7.618187 9.510004 4.777721 6.036199 21 C 4.702076 8.696930 10.858527 6.093776 7.020736 22 C 6.074454 9.922220 11.660866 6.979745 7.924379 23 C 6.760552 10.195342 11.253559 6.785583 7.969799 24 C 6.291626 9.296958 9.958372 5.633300 7.115842 25 C 4.977299 7.979790 9.015310 4.498328 6.099947 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648917 3.661570 28 C 7.587672 4.072628 1.343918 4.032011 4.678483 29 C 7.827867 3.614576 2.348014 4.942614 5.155190 30 C 6.912366 2.344316 3.604249 4.792626 4.721437 31 C 5.598894 1.358205 4.058528 3.679693 3.692294 32 H 8.002596 6.945599 6.871630 4.782271 3.124723 33 H 6.827782 3.467173 4.998607 4.269087 2.134750 34 H 4.145760 4.777142 5.742490 0.975546 3.193684 35 H 2.841847 2.273529 6.216352 3.353538 4.124201 36 H 2.455348 7.231732 10.616987 6.063109 6.863559 37 H 4.426093 8.698955 11.377745 6.591599 7.270146 38 H 6.772662 10.779995 12.705983 7.999381 8.770007 39 H 7.115432 9.742429 9.805956 5.820236 7.443038 40 H 4.917229 7.367429 8.011204 3.651134 5.606877 41 H 6.571764 4.508056 2.586576 2.254012 3.769989 42 H 8.859715 4.504208 2.586969 5.985059 6.122851 43 H 7.344888 2.553704 4.504946 5.759096 5.450235 44 H 4.190043 2.293865 6.125115 3.357583 2.075242 45 H 3.523583 3.817221 6.768097 2.732918 2.039728 46 H 4.200581 4.644566 5.473270 2.609306 5.166145 47 H 3.440304 4.394062 6.573439 3.932697 5.958968 48 H 4.593690 3.479811 4.883598 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414413 6.405314 0.000000 9 N 9.127593 11.195645 7.630029 0.000000 10 C 1.317288 1.358439 5.702891 9.877513 0.000000 11 C 2.201565 1.317425 5.651708 11.291391 2.085883 12 C 2.434165 3.601575 3.366739 10.030082 3.471991 13 C 3.305458 4.411155 2.973657 10.014685 4.294755 14 C 4.606735 5.896920 2.478150 10.049323 5.724892 15 C 5.736712 6.928917 3.180162 10.371393 6.778243 16 C 4.701733 6.426040 1.299698 8.886656 5.971579 17 C 6.024720 8.043402 2.302629 7.750567 7.337491 18 C 5.222956 7.351330 1.381473 6.858664 6.522147 19 C 8.198802 10.327601 6.489940 1.156987 9.035026 20 C 5.596416 7.832366 2.467079 5.385032 6.807943 21 C 6.496052 8.747387 3.729603 4.825977 7.662608 22 C 7.214270 9.458640 4.874463 3.504820 8.268903 23 C 7.142311 9.340796 5.087481 2.591568 8.101133 24 C 6.330163 8.485283 4.253426 3.507516 7.291625 25 C 5.505181 7.692088 2.874891 4.829069 6.604139 26 C 4.049408 4.385669 4.434307 11.357784 4.680798 27 C 4.428630 4.484348 5.199635 11.543093 4.807043 28 C 5.516958 5.070738 6.545649 12.860902 5.664453 29 C 6.207328 5.543466 7.212754 13.939278 6.343553 30 C 5.943769 5.459940 6.686793 13.796029 6.248125 31 C 4.931894 4.901229 5.360136 12.569310 5.465819 32 H 2.097562 2.150169 6.317967 9.564692 1.080791 33 H 3.230396 2.144058 6.154368 12.243322 3.145152 34 H 3.198001 4.967332 1.952881 8.165273 4.324408 35 H 5.089132 6.144594 3.317532 10.940723 6.149937 36 H 6.896273 8.937470 3.344529 7.700268 8.193666 37 H 6.861412 9.070762 4.065382 5.629680 8.054663 38 H 8.040392 10.265438 5.831514 3.484193 9.062606 39 H 6.593086 8.630200 4.893834 3.489312 7.431948 40 H 5.103718 7.182380 2.528721 5.642978 6.180108 41 H 4.215590 4.531986 4.952704 10.747932 4.598498 42 H 7.154850 6.270299 8.285654 14.942877 7.170463 43 H 6.736188 6.136529 7.440090 14.699231 7.017252 44 H 3.260697 3.963287 4.084131 10.962286 4.120352 45 H 2.510910 4.179301 2.755023 9.206298 3.738937 46 H 5.626183 6.940565 3.005896 9.654599 6.647225 47 H 6.630826 7.919945 3.470584 10.541518 7.735751 48 H 6.094848 6.952460 4.187746 11.337948 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975925 2.527143 1.506716 2.481795 17 C 7.231252 4.806204 4.827132 3.916586 4.667184 18 C 6.671943 4.391128 4.280201 3.673765 4.351444 19 C 10.336869 8.958722 8.936012 8.923498 9.275032 20 C 7.371745 5.364798 5.292373 4.938437 5.488202 21 C 8.350935 6.398453 6.529373 6.144777 6.774794 22 C 9.221256 7.474582 7.595033 7.342053 7.890847 23 C 9.219787 7.666250 7.631689 7.541354 7.940121 24 C 8.340909 6.828333 6.606663 6.600966 6.881519 25 C 7.374086 5.634990 5.353986 5.240921 5.571474 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715943 3.580503 2.535355 3.621629 3.665332 28 C 4.381830 4.716009 3.805715 4.764997 4.657181 29 C 4.702325 5.073127 4.347236 5.118541 5.097987 30 C 4.384549 4.384826 3.844026 4.417015 4.640883 31 C 3.694736 3.103788 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583173 4.880842 5.917540 34 H 4.342233 2.648810 1.931196 2.502542 3.100607 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155247 5.767178 5.886479 4.952468 5.664036 37 H 8.594261 6.547956 6.815895 6.306822 7.048570 38 H 10.055293 8.333179 8.554527 8.271954 8.869212 39 H 8.587961 7.285957 6.949543 7.077630 7.224045 40 H 6.829194 5.151130 4.640639 4.617635 4.799051 41 H 3.990295 3.823665 2.730554 3.865591 3.818439 42 H 5.532900 6.119874 5.430001 6.168892 6.061745 43 H 5.036892 5.061327 4.689296 5.087905 5.351955 44 H 2.734082 1.090068 2.183941 2.822213 4.232531 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056031 4.216842 2.778461 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718296 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540554 4.933108 3.762760 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767533 10.306993 6.776827 27 C 4.879856 7.248543 6.572462 10.556398 7.393287 28 C 6.129544 8.535117 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559432 12.933103 9.559750 30 C 5.868212 8.213348 7.964284 12.739834 9.098861 31 C 4.528701 6.855400 6.612106 11.493206 7.768668 32 H 6.751821 7.928904 7.026115 8.816039 7.098780 33 H 5.744780 7.656048 7.228763 11.259703 8.076918 34 H 2.467275 4.218276 3.204008 7.109711 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821447 2.743446 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020341 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304343 9.804179 6.939061 42 H 7.639337 10.053451 9.635281 13.952131 10.629982 43 H 6.507181 8.765590 8.657462 13.625001 9.866908 44 H 3.397387 5.168259 5.019740 9.875346 6.133300 45 H 2.561053 3.946408 3.543882 8.121144 4.481837 46 H 2.769888 4.797994 4.201688 8.595278 5.103367 47 H 2.685930 4.466473 4.389512 9.436560 5.581868 48 H 3.436698 5.699854 5.407991 10.257107 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040453 9.082096 9.041508 7.941077 6.731903 27 C 8.716778 9.626866 9.388700 8.175431 7.089931 28 C 10.096947 11.008851 10.748983 9.515152 8.452063 29 C 10.847954 11.858888 11.725688 10.547458 9.403862 30 C 10.320649 11.430088 11.458561 10.375088 9.144396 31 C 8.965932 10.097693 10.184754 9.151934 7.891082 32 H 7.860089 8.297123 8.025959 7.273351 6.779039 33 H 9.084964 10.039351 10.092980 9.195275 8.148757 34 H 5.125499 6.013243 5.855761 4.742157 3.559097 35 H 6.797685 8.066533 8.396158 7.543699 6.170767 36 H 2.929156 4.245967 5.260102 5.269078 4.273415 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077275 8.707455 7.441530 6.456929 42 H 11.924989 12.925353 12.764088 11.565599 10.443201 43 H 11.041023 12.202602 12.315035 11.278536 10.015383 44 H 7.088285 8.241832 8.554291 7.783700 6.553551 45 H 5.413168 6.510382 6.809707 6.096541 4.911493 46 H 6.457085 7.444787 7.323669 6.168455 4.938075 47 H 6.777604 7.933584 8.086918 7.122876 5.810667 48 H 7.837593 8.941645 8.944138 7.835868 6.553261 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647907 6.481409 7.248884 7.254956 33 H 3.143346 3.631251 4.037479 4.053787 3.611998 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041554 4.089582 36 H 7.308631 8.323804 9.604951 10.027239 9.208451 37 H 8.336662 9.153047 10.518458 11.155142 10.503817 38 H 10.057355 10.647593 12.031171 12.851055 12.375853 39 H 8.167593 8.218652 9.506711 10.631993 10.600619 40 H 5.917598 6.159570 7.500027 8.501795 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903430 4.957168 4.024977 45 H 3.460288 4.489798 5.708508 6.125769 5.418166 46 H 3.319371 3.650641 4.732860 5.439516 5.223030 47 H 4.010414 4.727004 5.639298 5.963909 5.412875 48 H 2.673588 3.195730 3.931862 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122782 4.159047 0.000000 34 H 4.436608 4.953891 4.925407 0.000000 35 H 2.823180 7.125534 4.807308 3.501509 0.000000 36 H 7.853492 8.734452 8.586606 5.257773 5.208231 37 H 9.127841 8.318727 9.264394 5.652910 6.806462 38 H 11.028355 9.047153 10.877883 7.035117 8.933796 39 H 9.452458 7.325351 9.465570 5.024980 8.083102 40 H 7.139351 6.424818 7.563099 2.775609 5.630858 41 H 3.363095 5.297704 4.176866 3.177368 4.518859 42 H 3.383894 8.033414 4.818167 6.932243 6.048319 43 H 2.131928 8.044219 4.130807 6.555810 4.557424 44 H 2.788375 5.156168 2.700324 3.637923 2.575059 45 H 4.093894 4.587229 3.794583 2.552577 3.023261 46 H 4.244819 7.389569 6.232601 2.674065 3.059627 47 H 4.434443 8.579522 6.846441 3.908778 2.518377 48 H 3.076381 7.890698 5.746279 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280792 4.949933 4.294679 0.000000 40 H 4.741747 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829099 10.120235 7.382055 5.480868 42 H 11.088653 12.237525 13.922618 11.609466 9.521022 43 H 9.711312 11.140007 13.116326 11.557251 9.248390 44 H 6.064020 7.097104 9.046804 8.298528 6.114135 45 H 4.854897 5.511917 7.326691 6.668250 4.602319 46 H 5.806264 6.889208 8.470003 6.394391 4.056881 47 H 5.354071 6.961455 8.863544 7.541210 5.151359 48 H 6.693219 8.111950 9.929914 8.103404 5.716835 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955848 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491632 6.394376 6.056849 4.763876 4.403373 47 H 4.895418 6.878314 5.991853 4.922465 4.823800 48 H 3.557339 5.139904 4.555420 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940176821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000017 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3550. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3550. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3046 2477. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000116 -0.000000424 -0.000000448 2 9 0.000000095 0.000000103 -0.000000040 3 9 0.000000633 0.000000840 0.000000340 4 8 0.000000220 0.000000178 0.000000062 5 7 -0.000000333 0.000000221 0.000000376 6 7 -0.000000166 0.000000056 0.000000572 7 7 -0.000000284 0.000000295 0.000000805 8 7 -0.000000057 -0.000000208 -0.000000363 9 7 -0.000000433 -0.000000467 -0.000000103 10 6 -0.000000300 0.000000308 0.000000695 11 6 -0.000000187 0.000000203 0.000000562 12 6 -0.000000133 -0.000000041 0.000000113 13 6 0.000000000 0.000000112 0.000000091 14 6 0.000000171 0.000000006 -0.000000231 15 6 0.000000318 0.000000074 -0.000000374 16 6 0.000000039 -0.000000243 -0.000000291 17 6 -0.000000208 -0.000000494 -0.000000501 18 6 -0.000000173 -0.000000400 -0.000000231 19 6 -0.000000348 -0.000000433 -0.000000110 20 6 -0.000000206 -0.000000378 -0.000000316 21 6 -0.000000368 -0.000000621 -0.000000247 22 6 -0.000000471 -0.000000581 -0.000000271 23 6 -0.000000296 -0.000000453 -0.000000157 24 6 -0.000000161 -0.000000238 -0.000000156 25 6 -0.000000013 -0.000000228 -0.000000200 26 6 0.000000263 0.000000283 0.000000110 27 6 0.000000391 0.000000480 0.000000206 28 6 0.000000423 0.000000693 0.000000285 29 6 0.000000492 0.000000625 0.000000214 30 6 0.000000363 0.000000433 0.000000148 31 6 0.000000226 0.000000310 0.000000031 32 1 -0.000000401 0.000000259 0.000000847 33 1 -0.000000122 0.000000303 0.000000578 34 1 0.000000085 0.000000072 0.000000004 35 1 0.000000114 -0.000000085 -0.000000240 36 1 -0.000000295 -0.000000683 -0.000000570 37 1 -0.000000450 -0.000000737 -0.000000356 38 1 -0.000000564 -0.000000749 -0.000000285 39 1 -0.000000045 -0.000000115 -0.000000082 40 1 0.000000051 -0.000000092 -0.000000153 41 1 0.000000374 0.000000526 0.000000239 42 1 0.000000574 0.000000769 0.000000301 43 1 0.000000338 0.000000413 0.000000119 44 1 -0.000000157 -0.000000052 0.000000165 45 1 -0.000000247 -0.000000145 0.000000116 46 1 0.000000441 0.000000142 -0.000000334 47 1 0.000000440 -0.000000019 -0.000000565 48 1 0.000000486 0.000000184 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 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 0.000000146 RMS 0.000000029 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.55D-11 DEPred=-2.51D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.14189795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 0.00000 0.00000 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D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.050959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928258 6.666799 2 9 0 -2.010741 10.807680 2.820757 3 9 0 2.349018 9.406352 -0.071948 4 8 0 1.087313 8.425773 4.448300 5 7 0 1.127532 11.186780 5.096718 6 7 0 2.119169 10.907680 5.972493 7 7 0 2.735332 12.582004 4.589398 8 7 0 -0.487348 7.382555 6.488943 9 7 0 3.761464 4.252713 11.999754 10 6 0 3.055884 11.767510 5.628245 11 6 0 1.517474 12.184100 4.282639 12 6 0 -0.104802 10.428553 5.106725 13 6 0 -0.056364 9.192572 4.169301 14 6 0 -1.346833 8.332257 4.367488 15 6 0 -1.354424 7.107843 3.441632 16 6 0 -1.471172 7.876928 5.798364 17 6 0 -2.190564 7.235642 8.031529 18 6 0 -0.870980 7.018649 7.765214 19 6 0 2.981969 4.723790 11.286248 20 6 0 0.123612 6.437372 8.684356 21 6 0 -0.112486 6.380321 10.061754 22 6 0 0.818375 5.817793 10.916926 23 6 0 2.013412 5.306409 10.402802 24 6 0 2.264320 5.366702 9.029863 25 6 0 1.324684 5.928407 8.182156 26 6 0 0.058723 9.653787 2.719805 27 6 0 1.168861 9.310347 1.952777 28 6 0 1.266861 9.753451 0.645389 29 6 0 0.295528 10.538309 0.050608 30 6 0 -0.817124 10.888801 0.804693 31 6 0 -0.912045 10.444207 2.109789 32 1 0 4.002408 11.814559 6.147851 33 1 0 0.888623 12.583484 3.500065 34 1 0 0.945321 8.005935 5.317359 35 1 0 -2.208101 8.961267 4.132527 36 1 0 -2.740508 7.011544 8.932608 37 1 0 -1.024867 6.794564 10.475513 38 1 0 0.629601 5.779398 11.983389 39 1 0 3.192186 4.971469 8.633063 40 1 0 1.514437 5.970862 7.116924 41 1 0 1.950856 8.701014 2.384542 42 1 0 0.412446 10.864221 -0.975669 43 1 0 -1.611960 11.500797 0.395481 44 1 0 -0.927137 11.085602 4.823355 45 1 0 -0.254334 10.104962 6.136241 46 1 0 -0.464712 6.500676 3.615419 47 1 0 -2.238548 6.494281 3.627273 48 1 0 -1.365819 7.414826 2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794379 0.000000 5 N 5.468533 3.895186 5.601522 2.836410 0.000000 6 N 5.941243 5.196114 6.232341 3.089944 1.352118 7 N 7.652991 5.366706 5.653508 4.473269 2.188389 8 N 2.551933 5.244787 7.428729 2.780663 4.360992 9 N 9.344259 12.670436 13.201553 9.032717 10.132660 10 C 7.223347 5.871453 6.210228 4.053979 2.082861 11 C 6.630900 4.059548 5.231613 3.786489 1.345149 12 C 4.113031 3.000332 5.821063 2.421939 1.446947 13 C 4.043266 2.871713 4.880549 1.404926 2.497714 14 C 2.845592 2.993471 5.875507 2.437282 3.847410 15 C 3.701011 3.808547 5.598560 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266227 17 C 1.719250 6.320121 9.538664 5.000042 5.935854 18 C 2.540901 6.332729 8.802876 4.100833 5.337437 19 C 8.190256 11.558780 12.301855 8.003245 9.138898 20 C 3.985958 7.618192 9.510002 4.777723 6.036214 21 C 4.702076 8.696949 10.858535 6.093789 7.020775 22 C 6.074454 9.922238 11.660873 6.979757 7.924419 23 C 6.760553 10.195351 11.253556 6.785586 7.969822 24 C 6.291628 9.296955 9.958358 5.633292 7.115843 25 C 4.977302 7.979784 9.015297 4.498317 6.099941 26 C 5.268112 2.371569 3.619470 2.356631 3.023595 27 C 6.426090 3.620120 2.345527 2.648916 3.661567 28 C 7.587671 4.072628 1.343918 4.032009 4.678480 29 C 7.827866 3.614576 2.348014 4.942613 5.155188 30 C 6.912364 2.344316 3.604249 4.792625 4.721435 31 C 5.598891 1.358205 4.058528 3.679693 3.692293 32 H 8.002593 6.945597 6.871612 4.782271 3.124724 33 H 6.827767 3.467168 4.998619 4.269096 2.134750 34 H 4.145758 4.777144 5.742488 0.975546 3.193690 35 H 2.841846 2.273528 6.216353 3.353538 4.124199 36 H 2.455346 7.231730 10.616986 6.063107 6.863554 37 H 4.426093 8.698985 11.377762 6.591619 7.270201 38 H 6.772662 10.780020 12.705995 7.999397 8.770060 39 H 7.115435 9.742418 9.805934 5.820219 7.443025 40 H 4.917233 7.367411 8.011180 3.651107 5.606847 41 H 6.571764 4.508057 2.586576 2.254010 3.769985 42 H 8.859714 4.504208 2.586969 5.985058 6.122849 43 H 7.344885 2.553704 4.504946 5.759096 5.450234 44 H 4.190029 2.293869 6.125117 3.357583 2.075242 45 H 3.523573 3.817226 6.768095 2.732917 2.039729 46 H 4.200588 4.644564 5.473272 2.609305 5.166146 47 H 3.440312 4.394061 6.573444 3.932697 5.958969 48 H 4.593694 3.479809 4.883603 3.355286 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414426 6.405327 0.000000 9 N 9.127629 11.195688 7.630030 0.000000 10 C 1.317288 1.358439 5.702905 9.877558 0.000000 11 C 2.201565 1.317425 5.651718 11.291424 2.085883 12 C 2.434166 3.601575 3.366745 10.030098 3.471992 13 C 3.305457 4.411156 2.973659 10.014690 4.294754 14 C 4.606736 5.896920 2.478149 10.049322 5.724893 15 C 5.736713 6.928919 3.180156 10.371381 6.778244 16 C 4.701737 6.426042 1.299698 8.886656 5.971583 17 C 6.024724 8.043401 2.302628 7.750569 7.337494 18 C 5.222969 7.351341 1.381473 6.858664 6.522161 19 C 8.198836 10.327641 6.489940 1.156987 9.035068 20 C 5.596437 7.832386 2.467080 5.385032 6.807967 21 C 6.496101 8.747435 3.729608 4.825977 7.662661 22 C 7.214321 9.458693 4.874466 3.504821 8.268961 23 C 7.142342 9.340830 5.087481 2.591568 8.101170 24 C 6.330167 8.485291 4.253423 3.507516 7.291634 25 C 5.505177 7.692086 2.874887 4.829069 6.604138 26 C 4.049403 4.385666 4.434308 11.357788 4.680793 27 C 4.428620 4.484345 5.199636 11.543093 4.807034 28 C 5.516948 5.070733 6.545649 12.860901 5.664441 29 C 6.207320 5.543460 7.212755 13.939280 6.343543 30 C 5.943764 5.459933 6.686794 13.796034 6.248118 31 C 4.931891 4.901224 5.360137 12.569316 5.465814 32 H 2.097562 2.150169 6.317983 9.564745 1.080792 33 H 3.230396 2.144058 6.154376 12.243353 3.145152 34 H 3.198007 4.967341 1.952883 8.165277 4.324416 35 H 5.089133 6.144591 3.317532 10.940725 6.149936 36 H 6.896276 8.937467 3.344529 7.700272 8.193667 37 H 6.861478 9.070827 4.065390 5.629679 8.054733 38 H 8.040457 10.265507 5.831519 3.484193 9.062681 39 H 6.593073 8.630191 4.893828 3.489312 7.431937 40 H 5.103685 7.182352 2.528711 5.642978 6.180077 41 H 4.215578 4.531984 4.952704 10.747930 4.598488 42 H 7.154841 6.270292 8.285655 14.942878 7.170452 43 H 6.736184 6.136522 7.440091 14.699237 7.017245 44 H 3.260699 3.963286 4.084135 10.962302 4.120352 45 H 2.510914 4.179302 2.755031 9.206316 3.738940 46 H 5.626183 6.940568 3.005889 9.654584 6.647226 47 H 6.630826 7.919946 3.470575 10.541500 7.735752 48 H 6.094848 6.952462 4.187741 11.337937 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231248 4.806200 4.827130 3.916586 4.667185 18 C 6.671951 4.391132 4.280202 3.673765 4.351440 19 C 10.336900 8.958738 8.936018 8.923498 9.275021 20 C 7.371760 5.364806 5.292376 4.938436 5.488195 21 C 8.350975 6.398481 6.529388 6.144782 6.774785 22 C 9.221299 7.474610 7.595047 7.342057 7.890836 23 C 9.219814 7.666264 7.631694 7.541354 7.940111 24 C 8.340913 6.828329 6.606657 6.600961 6.881511 25 C 7.374082 5.634981 5.353977 5.240915 5.571468 26 C 3.312534 2.514833 1.525451 2.537102 2.999975 27 C 3.715945 3.580502 2.535355 3.621630 3.665335 28 C 4.381832 4.716009 3.805715 4.764998 4.657183 29 C 4.702325 5.073128 4.347236 5.118541 5.097988 30 C 4.384547 4.384827 3.844026 4.417015 4.640882 31 C 3.694734 3.103790 2.557415 3.121951 3.619507 32 H 3.128973 4.458041 5.221408 6.626500 7.627086 33 H 1.080455 2.865655 3.583177 4.880842 5.917543 34 H 4.342242 2.648812 1.931196 2.502542 3.100605 35 H 4.928397 2.743330 2.164446 1.092082 2.154363 36 H 8.155240 5.767172 5.886476 4.952467 5.664037 37 H 8.594317 6.547998 6.815919 6.306833 7.048563 38 H 10.055350 8.333216 8.554547 8.271960 8.869201 39 H 8.587951 7.285942 6.949530 7.077622 7.224037 40 H 6.829166 5.151101 4.640616 4.617625 4.799048 41 H 3.990298 3.823663 2.730554 3.865593 3.818443 42 H 5.532899 6.119875 5.430001 6.168892 6.061746 43 H 5.036889 5.061329 4.689296 5.087905 5.351954 44 H 2.734080 1.090068 2.183940 2.822210 4.232529 45 H 3.301205 1.089484 2.177269 2.732129 4.177779 46 H 6.056034 4.216841 2.778460 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884250 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306997 6.776829 27 C 4.879857 7.248542 6.572462 10.556398 7.393287 28 C 6.129544 8.535116 7.920948 11.893989 8.770884 29 C 6.575779 8.987956 8.559433 12.933105 9.559751 30 C 5.868212 8.213347 7.964285 12.739838 9.098863 31 C 4.528701 6.855399 6.612108 11.493212 7.768671 32 H 6.751826 7.928911 7.026132 8.816089 7.098807 33 H 5.744778 7.656041 7.228768 11.259730 8.076931 34 H 2.467275 4.218275 3.204009 7.109715 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490499 1.079167 2.204086 6.596983 2.931635 37 H 4.821455 2.743440 2.723897 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870461 4.631784 2.673000 3.401125 40 H 3.779623 4.020349 2.684838 4.592613 2.146828 41 H 4.903424 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053450 9.635282 13.952131 10.629982 43 H 6.507180 8.765589 8.657463 13.625007 9.866911 44 H 3.397382 5.168251 5.019741 9.875361 6.133307 45 H 2.561053 3.946403 3.543887 8.121160 4.481847 46 H 2.769888 4.797996 4.201684 8.595264 5.103358 47 H 2.685929 4.466473 4.389506 9.436543 5.581857 48 H 3.436698 5.699855 5.407988 10.257097 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040467 9.082109 9.041512 7.941069 6.731893 27 C 8.716789 9.626875 9.388700 8.175421 7.089919 28 C 10.096957 11.008860 10.748982 9.515140 8.452050 29 C 10.847967 11.858899 11.725690 10.547448 9.403851 30 C 10.320663 11.430102 11.458565 10.375080 9.144387 31 C 8.965948 10.097708 10.184759 9.151927 7.891073 32 H 7.860148 8.297189 8.026003 7.273362 6.779040 33 H 9.084999 10.039389 10.093004 9.195278 8.148752 34 H 5.125511 6.013254 5.855764 4.742150 3.559086 35 H 6.797692 8.066539 8.396160 7.543696 6.170762 36 H 2.929150 4.245964 5.260106 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281460 9.077281 8.707453 7.441517 6.456916 42 H 11.925001 12.925364 12.764089 11.565588 10.443189 43 H 11.041039 12.202617 12.315040 11.278529 10.015373 44 H 7.088311 8.241858 8.554304 7.783696 6.553541 45 H 5.413199 6.510412 6.809722 6.096538 4.911484 46 H 6.457073 7.444773 7.323656 6.168445 4.938068 47 H 6.777586 7.933565 8.086902 7.122867 5.810662 48 H 7.837586 8.941637 8.944129 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647894 6.481394 7.248871 7.254946 33 H 3.143352 3.631261 4.037490 4.053795 3.612001 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759322 4.034482 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604949 10.027237 9.208449 37 H 8.336686 9.153067 10.518478 11.155165 10.503842 38 H 10.057374 10.647608 12.031186 12.851073 12.375874 39 H 8.167577 8.218633 9.506691 10.631974 10.600602 40 H 5.917575 6.159545 7.500003 8.501772 8.334661 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903433 4.957171 4.024982 45 H 3.460289 4.489796 5.708507 6.125770 5.418168 46 H 3.319371 3.650642 4.732861 5.439515 5.223028 47 H 4.010416 4.727008 5.639301 5.963911 5.412875 48 H 2.673591 3.195735 3.931867 4.243827 3.859673 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953899 4.925416 0.000000 35 H 2.823180 7.125533 4.807303 3.501508 0.000000 36 H 7.853490 8.734457 8.586595 5.257772 5.208229 37 H 9.127867 8.318804 9.264443 5.652929 6.806476 38 H 11.028376 9.047237 10.877934 7.035132 8.933805 39 H 9.452443 7.325342 9.465561 5.024965 8.083094 40 H 7.139330 6.424788 7.563073 2.775581 5.630848 41 H 3.363095 5.297690 4.176877 3.177365 4.518861 42 H 3.383894 8.033400 4.818175 6.932241 6.048320 43 H 2.131928 8.044211 4.130807 6.555809 4.557424 44 H 2.788378 5.156169 2.700320 3.637924 2.575056 45 H 4.093896 4.587233 3.794581 2.552578 3.023262 46 H 4.244817 7.389569 6.232606 2.674061 3.059627 47 H 4.434444 8.579523 6.846443 3.908774 2.518378 48 H 3.076382 7.890698 5.746285 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317555 0.000000 38 H 4.709892 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741760 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829116 10.120247 7.382034 5.480842 42 H 11.088651 12.237547 13.922635 11.609446 9.520999 43 H 9.711310 11.140034 13.116348 11.557236 9.248370 44 H 6.064010 7.097144 9.046840 8.298513 6.114108 45 H 4.854890 5.511963 7.326730 6.668236 4.602290 46 H 5.806267 6.889198 8.469987 6.394383 4.056880 47 H 5.354073 6.961436 8.863521 7.541204 5.151363 48 H 6.693220 8.111946 9.929905 8.103395 5.716831 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955852 4.499715 0.000000 45 H 4.572655 7.183338 6.061999 1.771437 0.000000 46 H 3.491635 6.394375 6.056847 4.763874 4.403372 47 H 4.895422 6.878316 5.991853 4.922463 4.823800 48 H 3.557346 5.139905 4.555419 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936742290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000037 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2138 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000167 -0.000000433 -0.000000503 2 9 0.000000182 0.000000082 -0.000000000 3 9 0.000000622 0.000000843 0.000000345 4 8 0.000000100 0.000000186 0.000000121 5 7 -0.000000065 0.000000032 0.000000650 6 7 -0.000000535 0.000000177 0.000000276 7 7 0.000000010 0.000000474 0.000000859 8 7 -0.000000054 -0.000000168 -0.000000029 9 7 -0.000000356 -0.000000468 -0.000000016 10 6 -0.000000421 0.000000189 0.000000706 11 6 -0.000000306 0.000000027 0.000000616 12 6 -0.000000041 0.000000061 0.000000223 13 6 0.000000095 0.000000203 -0.000000108 14 6 0.000000123 -0.000000036 -0.000000274 15 6 0.000000461 0.000000102 -0.000000374 16 6 0.000000181 -0.000000305 -0.000000245 17 6 -0.000000128 -0.000000698 -0.000000450 18 6 -0.000000076 -0.000000287 -0.000000514 19 6 -0.000000451 -0.000000395 -0.000000229 20 6 -0.000000224 -0.000000426 -0.000000258 21 6 -0.000000356 -0.000000532 -0.000000384 22 6 -0.000000286 -0.000000625 -0.000000240 23 6 -0.000000346 -0.000000405 -0.000000206 24 6 -0.000000152 -0.000000294 -0.000000083 25 6 -0.000000202 -0.000000266 -0.000000145 26 6 0.000000221 0.000000295 0.000000091 27 6 0.000000315 0.000000512 0.000000205 28 6 0.000000482 0.000000630 0.000000289 29 6 0.000000512 0.000000660 0.000000239 30 6 0.000000335 0.000000459 0.000000136 31 6 0.000000199 0.000000231 0.000000166 32 1 -0.000000401 0.000000274 0.000000836 33 1 -0.000000194 0.000000329 0.000000457 34 1 0.000000036 0.000000047 0.000000050 35 1 0.000000131 -0.000000076 -0.000000296 36 1 -0.000000299 -0.000000718 -0.000000538 37 1 -0.000000456 -0.000000662 -0.000000383 38 1 -0.000000526 -0.000000696 -0.000000299 39 1 -0.000000118 -0.000000128 -0.000000057 40 1 -0.000000003 -0.000000115 -0.000000154 41 1 0.000000351 0.000000507 0.000000180 42 1 0.000000576 0.000000783 0.000000264 43 1 0.000000359 0.000000430 0.000000097 44 1 -0.000000193 -0.000000026 0.000000132 45 1 -0.000000195 -0.000000139 0.000000072 46 1 0.000000388 0.000000151 -0.000000339 47 1 0.000000392 -0.000000024 -0.000000552 48 1 0.000000481 0.000000237 -0.000000330 ------------------------------------------------------------------- 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 0.000000346 RMS 0.000000071 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.36D-12 DEPred=-6.05D-12 R= 2.25D-01 Trust test= 2.25D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.23302088D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.16955 0.83045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84351 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 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-0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.643529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928248 6.666793 2 9 0 -2.010743 10.807678 2.820759 3 9 0 2.349019 9.406362 -0.071948 4 8 0 1.087314 8.425774 4.448299 5 7 0 1.127529 11.186777 5.096722 6 7 0 2.119161 10.907679 5.972503 7 7 0 2.735330 12.582004 4.589411 8 7 0 -0.487346 7.382551 6.488940 9 7 0 3.761465 4.252721 11.999758 10 6 0 3.055877 11.767510 5.628260 11 6 0 1.517474 12.184098 4.282646 12 6 0 -0.104805 10.428550 5.106725 13 6 0 -0.056364 9.192571 4.169299 14 6 0 -1.346832 8.332253 4.367484 15 6 0 -1.354419 7.107840 3.441626 16 6 0 -1.471171 7.876922 5.798359 17 6 0 -2.190563 7.235634 8.031524 18 6 0 -0.870979 7.018645 7.765210 19 6 0 2.981970 4.723796 11.286250 20 6 0 0.123613 6.437371 8.684354 21 6 0 -0.112471 6.380353 10.061755 22 6 0 0.818390 5.817827 10.916928 23 6 0 2.013412 5.306413 10.402802 24 6 0 2.264307 5.366673 9.029859 25 6 0 1.324672 5.928377 8.182150 26 6 0 0.058723 9.653789 2.719805 27 6 0 1.168861 9.310351 1.952776 28 6 0 1.266861 9.753458 0.645389 29 6 0 0.295527 10.538316 0.050610 30 6 0 -0.817125 10.888805 0.804695 31 6 0 -0.912046 10.444209 2.109790 32 1 0 4.002398 11.814559 6.147870 33 1 0 0.888626 12.583481 3.500068 34 1 0 0.945322 8.005934 5.317358 35 1 0 -2.208101 8.961261 4.132523 36 1 0 -2.740507 7.011533 8.932602 37 1 0 -1.024840 6.794622 10.475515 38 1 0 0.629627 5.779458 11.983394 39 1 0 3.192162 4.971416 8.633058 40 1 0 1.514414 5.970807 7.116916 41 1 0 1.950856 8.701018 2.384540 42 1 0 0.412444 10.864231 -0.975667 43 1 0 -1.611962 11.500801 0.395484 44 1 0 -0.927140 11.085600 4.823354 45 1 0 -0.254339 10.104958 6.136241 46 1 0 -0.464707 6.500673 3.615414 47 1 0 -2.238544 6.494277 3.627264 48 1 0 -1.365812 7.414826 2.394500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468532 3.895186 5.601524 2.836408 0.000000 6 N 5.941238 5.196114 6.232349 3.089946 1.352118 7 N 7.652990 5.366710 5.653513 4.473267 2.188389 8 N 2.551933 5.244786 7.428730 2.780662 4.360989 9 N 9.344258 12.670433 13.201557 9.032718 10.132653 10 C 7.223343 5.871455 6.210237 4.053980 2.082861 11 C 6.630901 4.059552 5.231613 3.786487 1.345149 12 C 4.113031 3.000330 5.821064 2.421939 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993470 5.875507 2.437282 3.847410 15 C 3.701012 3.808548 5.598559 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320119 9.538665 5.000041 5.935851 18 C 2.540900 6.332726 8.802876 4.100832 5.337433 19 C 8.190255 11.558777 12.301859 8.003246 9.138891 20 C 3.985957 7.618189 9.510004 4.777722 6.036208 21 C 4.702076 8.696934 10.858527 6.093777 7.020745 22 C 6.074454 9.922225 11.660867 6.979747 7.924392 23 C 6.760552 10.195347 11.253560 6.785586 7.969815 24 C 6.291626 9.296962 9.958371 5.633303 7.115859 25 C 4.977299 7.979792 9.015310 4.498331 6.099960 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942614 5.155189 30 C 6.912363 2.344316 3.604249 4.792626 4.721437 31 C 5.598890 1.358205 4.058528 3.679693 3.692294 32 H 8.002588 6.945599 6.871624 4.782272 3.124723 33 H 6.827770 3.467172 4.998613 4.269092 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193688 35 H 2.841846 2.273528 6.216352 3.353538 4.124200 36 H 2.455347 7.231728 10.616987 6.063107 6.863552 37 H 4.426093 8.698960 11.377745 6.591599 7.270153 38 H 6.772662 10.780001 12.705984 7.999383 8.770020 39 H 7.115432 9.742432 9.805956 5.820239 7.443057 40 H 4.917229 7.367429 8.011203 3.651136 5.606890 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122850 43 H 7.344884 2.553704 4.504946 5.759096 5.450235 44 H 4.190031 2.293866 6.125116 3.357583 2.075242 45 H 3.523572 3.817223 6.768096 2.732918 2.039728 46 H 4.200587 4.644566 5.473273 2.609306 5.166146 47 H 3.440314 4.394060 6.573442 3.932697 5.958969 48 H 4.593695 3.479810 4.883600 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405322 0.000000 9 N 9.127619 11.195675 7.630029 0.000000 10 C 1.317288 1.358439 5.702899 9.877545 0.000000 11 C 2.201565 1.317425 5.651715 11.291415 2.085883 12 C 2.434166 3.601575 3.366744 10.030095 3.471991 13 C 3.305458 4.411157 2.973659 10.014690 4.294755 14 C 4.606736 5.896921 2.478149 10.049323 5.724893 15 C 5.736713 6.928919 3.180158 10.371383 6.778244 16 C 4.701734 6.426041 1.299698 8.886656 5.971580 17 C 6.024717 8.043397 2.302629 7.750567 7.337487 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198827 10.327628 6.489940 1.156987 9.035055 20 C 5.596428 7.832377 2.467079 5.385032 6.807956 21 C 6.496064 8.747399 3.729604 4.825977 7.662621 22 C 7.214287 9.458658 4.874463 3.504821 8.268923 23 C 7.142333 9.340819 5.087481 2.591568 8.101158 24 C 6.330185 8.485307 4.253426 3.507516 7.291651 25 C 5.505198 7.692105 2.874890 4.829069 6.604158 26 C 4.049407 4.385670 4.434308 11.357788 4.680797 27 C 4.428627 4.484349 5.199636 11.543096 4.807041 28 C 5.516955 5.070738 6.545650 12.860904 5.664449 29 C 6.207325 5.543466 7.212755 13.939282 6.343550 30 C 5.943768 5.459939 6.686794 13.796034 6.248124 31 C 4.931893 4.901228 5.360137 12.569315 5.465818 32 H 2.097562 2.150169 6.317976 9.564729 1.080791 33 H 3.230396 2.144058 6.154374 12.243344 3.145152 34 H 3.198006 4.967338 1.952882 8.165277 4.324414 35 H 5.089132 6.144594 3.317533 10.940725 6.149937 36 H 6.896268 8.937463 3.344529 7.700268 8.193660 37 H 6.861421 9.070771 4.065383 5.629680 8.054672 38 H 8.040409 10.265456 5.831515 3.484193 9.062626 39 H 6.593111 8.630227 4.893833 3.489312 7.431977 40 H 5.103735 7.182398 2.528719 5.642978 6.180127 41 H 4.215586 4.531987 4.952705 10.747933 4.598495 42 H 7.154847 6.270298 8.285655 14.942880 7.170460 43 H 6.736187 6.136528 7.440090 14.699237 7.017250 44 H 3.260698 3.963286 4.084135 10.962300 4.120352 45 H 2.510911 4.179301 2.755029 9.206313 3.738938 46 H 5.626184 6.940568 3.005890 9.654587 6.647227 47 H 6.630826 7.919947 3.470578 10.541505 7.735752 48 H 6.094848 6.952462 4.187742 11.337939 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892663 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481796 17 C 7.231246 4.806199 4.827130 3.916586 4.667186 18 C 6.671946 4.391129 4.280201 3.673764 4.351442 19 C 10.336892 8.958735 8.936017 8.923498 9.275023 20 C 7.371754 5.364803 5.292375 4.938436 5.488197 21 C 8.350945 6.398459 6.529376 6.144777 6.774790 22 C 9.221270 7.474591 7.595037 7.342053 7.890841 23 C 9.219806 7.666261 7.631694 7.541353 7.940113 24 C 8.340928 6.828343 6.606667 6.600964 6.881511 25 C 7.374101 5.634998 5.353989 5.240919 5.571466 26 C 3.312536 2.514833 1.525451 2.537102 2.999975 27 C 3.715945 3.580502 2.535355 3.621630 3.665334 28 C 4.381832 4.716009 3.805715 4.764998 4.657182 29 C 4.702327 5.073127 4.347236 5.118540 5.097988 30 C 4.384550 4.384826 3.844026 4.417014 4.640882 31 C 3.694737 3.103788 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221409 6.626500 7.627087 33 H 1.080455 2.865655 3.583176 4.880842 5.917542 34 H 4.342239 2.648812 1.931196 2.502542 3.100605 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155239 5.767171 5.886476 4.952468 5.664039 37 H 8.594268 6.547961 6.815897 6.306824 7.048568 38 H 10.055307 8.333188 8.554531 8.271955 8.869207 39 H 8.587983 7.285968 6.949547 7.077628 7.224034 40 H 6.829208 5.151137 4.640641 4.617633 4.799042 41 H 3.990297 3.823664 2.730554 3.865592 3.818441 42 H 5.532901 6.119875 5.430001 6.168892 6.061746 43 H 5.036893 5.061328 4.689296 5.087905 5.351954 44 H 2.734081 1.090068 2.183941 2.822212 4.232530 45 H 3.301205 1.089483 2.177270 2.732129 4.177779 46 H 6.056035 4.216842 2.778461 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767533 10.306997 6.776828 27 C 4.879857 7.248542 6.572462 10.556400 7.393288 28 C 6.129544 8.535116 7.920948 11.893991 8.770884 29 C 6.575779 8.987955 8.559432 12.933106 9.559751 30 C 5.868211 8.213346 7.964283 12.739838 9.098862 31 C 4.528700 6.855398 6.612106 11.493211 7.768669 32 H 6.751822 7.928902 7.026122 8.816073 7.098794 33 H 5.744779 7.656041 7.228765 11.259723 8.076926 34 H 2.467275 4.218274 3.204008 7.109714 3.804242 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743445 2.723896 4.582591 2.157505 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.673000 3.401125 40 H 3.779627 4.020342 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304344 9.804180 6.939062 42 H 7.639336 10.053450 9.635281 13.952133 10.629982 43 H 6.507180 8.765588 8.657461 13.625006 9.866910 44 H 3.397384 5.168252 5.019740 9.875358 6.133305 45 H 2.561052 3.946401 3.543884 8.121157 4.481844 46 H 2.769888 4.797997 4.201685 8.595266 5.103360 47 H 2.685931 4.466477 4.389510 9.436548 5.581862 48 H 3.436698 5.699856 5.407989 10.257098 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040455 9.082099 9.041511 7.941080 6.731905 27 C 8.716780 9.626868 9.388702 8.175433 7.089932 28 C 10.096948 11.008853 10.748984 9.515152 8.452063 29 C 10.847956 11.858890 11.725690 10.547459 9.403863 30 C 10.320651 11.430092 11.458565 10.375090 9.144397 31 C 8.965935 10.097697 10.184758 9.151936 7.891084 32 H 7.860104 8.297145 8.025988 7.273380 6.779060 33 H 9.084972 10.039363 10.092997 9.195292 8.148769 34 H 5.125500 6.013245 5.855764 4.742160 3.559099 35 H 6.797687 8.066535 8.396159 7.543699 6.170766 36 H 2.929155 4.245967 5.260102 5.269079 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077275 8.707456 7.441531 6.456930 42 H 11.924990 12.925355 12.764090 11.565600 10.443201 43 H 11.041026 12.202606 12.315039 11.278538 10.015383 44 H 7.088291 8.241841 8.554302 7.783710 6.553557 45 H 5.413176 6.510393 6.809719 6.096552 4.911502 46 H 6.457079 7.444779 7.323658 6.168443 4.938065 47 H 6.777599 7.933577 8.086907 7.122864 5.810657 48 H 7.837589 8.941640 8.944130 7.835859 6.553254 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647903 6.481405 7.248881 7.254953 33 H 3.143350 3.631257 4.037485 4.053792 3.612001 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308629 8.323803 9.604950 10.027237 9.208448 37 H 8.336665 9.153048 10.518459 11.155145 10.503820 38 H 10.057358 10.647595 12.031172 12.851058 12.375857 39 H 8.167595 8.218654 9.506712 10.631994 10.600620 40 H 5.917599 6.159570 7.500027 8.501795 8.334682 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418166 46 H 3.319372 3.650644 4.732862 5.439517 5.223030 47 H 4.010415 4.727006 5.639300 5.963910 5.412874 48 H 2.673588 3.195732 3.931864 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953897 4.925413 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853489 8.734447 8.586596 5.257772 5.208230 37 H 9.127845 8.318738 9.264399 5.652911 6.806466 38 H 11.028359 9.047175 10.877896 7.035119 8.933798 39 H 9.452460 7.325384 9.465590 5.024983 8.083101 40 H 7.139351 6.424839 7.563111 2.775611 5.630856 41 H 3.363095 5.297699 4.176871 3.177367 4.518860 42 H 3.383894 8.033410 4.818172 6.932242 6.048319 43 H 2.131928 8.044217 4.130809 6.555810 4.557423 44 H 2.788376 5.156168 2.700322 3.637924 2.575058 45 H 4.093895 4.587230 3.794582 2.552579 3.023262 46 H 4.244819 7.389570 6.232605 2.674061 3.059627 47 H 4.434442 8.579523 6.846442 3.908775 2.518377 48 H 3.076381 7.890698 5.746283 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709899 2.457951 0.000000 39 H 6.280794 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829099 10.120236 7.382056 5.480869 42 H 11.088651 12.237527 13.922620 11.609466 9.521021 43 H 9.711309 11.140011 13.116331 11.557253 9.248390 44 H 6.064012 7.097109 9.046813 8.298538 6.114140 45 H 4.854889 5.511923 7.326701 6.668262 4.602327 46 H 5.806267 6.889205 8.469995 6.394378 4.056870 47 H 5.354077 6.961453 8.863537 7.541197 5.151348 48 H 6.693222 8.111949 9.929909 8.103393 5.716827 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499712 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394377 6.056849 4.763876 4.403373 47 H 4.895421 6.878314 5.991852 4.922464 4.823800 48 H 3.557341 5.139904 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937411890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000024 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2043 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000089 -0.000000448 -0.000000451 2 9 0.000000100 0.000000106 -0.000000040 3 9 0.000000637 0.000000828 0.000000332 4 8 0.000000229 0.000000195 0.000000054 5 7 -0.000000450 0.000000319 0.000000460 6 7 -0.000000077 -0.000000093 0.000000551 7 7 -0.000000309 0.000000235 0.000000920 8 7 -0.000000056 -0.000000159 -0.000000395 9 7 -0.000000470 -0.000000432 -0.000000139 10 6 -0.000000313 0.000000442 0.000000618 11 6 -0.000000068 0.000000163 0.000000446 12 6 -0.000000153 -0.000000045 0.000000134 13 6 -0.000000013 0.000000113 0.000000072 14 6 0.000000187 0.000000024 -0.000000196 15 6 0.000000310 0.000000086 -0.000000367 16 6 0.000000033 -0.000000238 -0.000000303 17 6 -0.000000234 -0.000000508 -0.000000525 18 6 -0.000000200 -0.000000439 -0.000000174 19 6 -0.000000223 -0.000000510 -0.000000003 20 6 -0.000000211 -0.000000385 -0.000000304 21 6 -0.000000382 -0.000000683 -0.000000237 22 6 -0.000000554 -0.000000618 -0.000000284 23 6 -0.000000343 -0.000000421 -0.000000201 24 6 -0.000000119 -0.000000180 -0.000000175 25 6 0.000000005 -0.000000180 -0.000000206 26 6 0.000000263 0.000000291 0.000000105 27 6 0.000000409 0.000000466 0.000000187 28 6 0.000000402 0.000000706 0.000000293 29 6 0.000000502 0.000000620 0.000000212 30 6 0.000000371 0.000000434 0.000000163 31 6 0.000000217 0.000000334 0.000000021 32 1 -0.000000420 0.000000241 0.000000844 33 1 -0.000000143 0.000000306 0.000000564 34 1 0.000000070 0.000000066 0.000000013 35 1 0.000000123 -0.000000083 -0.000000245 36 1 -0.000000283 -0.000000683 -0.000000568 37 1 -0.000000485 -0.000000792 -0.000000368 38 1 -0.000000587 -0.000000815 -0.000000284 39 1 -0.000000003 -0.000000048 -0.000000069 40 1 0.000000082 -0.000000024 -0.000000156 41 1 0.000000367 0.000000517 0.000000232 42 1 0.000000572 0.000000766 0.000000301 43 1 0.000000343 0.000000417 0.000000122 44 1 -0.000000177 -0.000000045 0.000000161 45 1 -0.000000237 -0.000000149 0.000000141 46 1 0.000000448 0.000000138 -0.000000334 47 1 0.000000443 -0.000000020 -0.000000566 48 1 0.000000486 0.000000183 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000920 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 0.000000477 RMS 0.000000099 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= 3.73D-11 DEPred=-3.64D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.01764954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40659 0.59341 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 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 -0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 0.00000 2.10827 A5 2.26477 0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 0.00000 1.94605 A28 1.93345 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 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 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.517979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928233 6.666788 2 9 0 -2.010740 10.807688 2.820764 3 9 0 2.349010 9.406354 -0.071953 4 8 0 1.087309 8.425767 4.448295 5 7 0 1.127537 11.186768 5.096725 6 7 0 2.119168 10.907662 5.972505 7 7 0 2.735348 12.581982 4.589412 8 7 0 -0.487349 7.382555 6.488940 9 7 0 3.761476 4.252752 11.999763 10 6 0 3.055890 11.767486 5.628261 11 6 0 1.517490 12.184083 4.282646 12 6 0 -0.104801 10.428547 5.106727 13 6 0 -0.056367 9.192569 4.169299 14 6 0 -1.346837 8.332256 4.367484 15 6 0 -1.354432 7.107846 3.441623 16 6 0 -1.471175 7.876920 5.798358 17 6 0 -2.190570 7.235618 8.031518 18 6 0 -0.870983 7.018641 7.765208 19 6 0 2.981978 4.723821 11.286254 20 6 0 0.123611 6.437373 8.684353 21 6 0 -0.112484 6.380331 10.061751 22 6 0 0.818380 5.817813 10.916926 23 6 0 2.013417 5.306429 10.402804 24 6 0 2.264324 5.366713 9.029864 25 6 0 1.324685 5.928409 8.182154 26 6 0 0.058720 9.653789 2.719805 27 6 0 1.168856 9.310346 1.952774 28 6 0 1.266855 9.753455 0.645387 29 6 0 0.295524 10.538319 0.050611 30 6 0 -0.817125 10.888813 0.804698 31 6 0 -0.912046 10.444215 2.109793 32 1 0 4.002411 11.814530 6.147872 33 1 0 0.888645 12.583471 3.500069 34 1 0 0.945318 8.005930 5.317355 35 1 0 -2.208104 8.961269 4.132527 36 1 0 -2.740515 7.011512 8.932594 37 1 0 -1.024866 6.794575 10.475508 38 1 0 0.629608 5.779426 11.983389 39 1 0 3.192190 4.971480 8.633066 40 1 0 1.514437 5.970857 7.116922 41 1 0 1.950848 8.701009 2.384535 42 1 0 0.412442 10.864235 -0.975666 43 1 0 -1.611959 11.500814 0.395490 44 1 0 -0.927133 11.085601 4.823358 45 1 0 -0.254336 10.104954 6.136242 46 1 0 -0.464721 6.500676 3.615406 47 1 0 -2.238557 6.494285 3.627263 48 1 0 -1.365828 7.414834 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900087 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654324 4.233239 4.794380 0.000000 5 N 5.468546 3.895187 5.601527 2.836407 0.000000 6 N 5.941250 5.196115 6.232352 3.089943 1.352118 7 N 7.653004 5.366711 5.653512 4.473261 2.188389 8 N 2.551934 5.244785 7.428729 2.780661 4.360981 9 N 9.344259 12.670426 13.201552 9.032712 10.132627 10 C 7.223355 5.871456 6.210239 4.053976 2.082861 11 C 6.630915 4.059553 5.231610 3.786480 1.345149 12 C 4.113044 3.000330 5.821064 2.421939 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875506 2.437282 3.847409 15 C 3.701003 3.808548 5.598556 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266226 17 C 1.719250 6.320125 9.538664 5.000043 5.935859 18 C 2.540900 6.332729 8.802875 4.100832 5.337431 19 C 8.190256 11.558771 12.301854 8.003241 9.138868 20 C 3.985957 7.618188 9.510002 4.777721 6.036199 21 C 4.702076 8.696940 10.858532 6.093784 7.020753 22 C 6.074454 9.922228 11.660871 6.979752 7.924392 23 C 6.760553 10.195343 11.253556 6.785582 7.969795 24 C 6.291628 9.296952 9.958360 5.633290 7.115821 25 C 4.977301 7.979783 9.015299 4.498317 6.099925 26 C 5.268116 2.371569 3.619470 2.356631 3.023598 27 C 6.426091 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827869 3.614576 2.348014 4.942613 5.155192 30 C 6.912369 2.344316 3.604249 4.792625 4.721438 31 C 5.598896 1.358205 4.058528 3.679693 3.692295 32 H 8.002600 6.945600 6.871627 4.782269 3.124724 33 H 6.827786 3.467174 4.998607 4.269086 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193683 35 H 2.841847 2.273530 6.216353 3.353538 4.124200 36 H 2.455347 7.231735 10.616986 6.063109 6.863561 37 H 4.426092 8.698973 11.377757 6.591614 7.270179 38 H 6.772662 10.780007 12.705991 7.999391 8.770030 39 H 7.115434 9.742416 9.805938 5.820218 7.443004 40 H 4.917233 7.367414 8.011185 3.651109 5.606837 41 H 6.571764 4.508056 2.586576 2.254010 3.769988 42 H 8.859716 4.504208 2.586969 5.985058 6.122853 43 H 7.344890 2.553704 4.504946 5.759096 5.450236 44 H 4.190047 2.293866 6.125116 3.357583 2.075242 45 H 3.523586 3.817222 6.768097 2.732918 2.039728 46 H 4.200579 4.644564 5.473267 2.609306 5.166144 47 H 3.440299 4.394063 6.573440 3.932697 5.958968 48 H 4.593687 3.479809 4.883600 3.355287 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414411 6.405312 0.000000 9 N 9.127587 11.195637 7.630030 0.000000 10 C 1.317288 1.358439 5.702889 9.877505 0.000000 11 C 2.201565 1.317425 5.651707 11.291385 2.085883 12 C 2.434166 3.601575 3.366738 10.030079 3.471991 13 C 3.305457 4.411155 2.973656 10.014683 4.294754 14 C 4.606734 5.896919 2.478150 10.049323 5.724891 15 C 5.736712 6.928916 3.180163 10.371395 6.778243 16 C 4.701733 6.426040 1.299697 8.886656 5.971579 17 C 6.024723 8.043405 2.302628 7.750569 7.337494 18 C 5.222957 7.351331 1.381473 6.858664 6.522148 19 C 8.198796 10.327594 6.489940 1.156987 9.035019 20 C 5.596415 7.832364 2.467080 5.385032 6.807942 21 C 6.496071 8.747406 3.729606 4.825977 7.662628 22 C 7.214286 9.458656 4.874465 3.504820 8.268920 23 C 7.142306 9.340790 5.087481 2.591568 8.101127 24 C 6.330137 8.485257 4.253425 3.507516 7.291597 25 C 5.505154 7.692061 2.874889 4.829069 6.604110 26 C 4.049407 4.385668 4.434306 11.357782 4.680797 27 C 4.428628 4.484347 5.199635 11.543090 4.807042 28 C 5.516957 5.070737 6.545648 12.860899 5.664451 29 C 6.207328 5.543466 7.212754 13.939276 6.343552 30 C 5.943769 5.459940 6.686793 13.796027 6.248125 31 C 4.931894 4.901229 5.360136 12.569309 5.465819 32 H 2.097562 2.150169 6.317965 9.564683 1.080791 33 H 3.230396 2.144058 6.154367 12.243318 3.145152 34 H 3.197999 4.967329 1.952881 8.165272 4.324406 35 H 5.089131 6.144594 3.317532 10.940723 6.149936 36 H 6.896277 8.937474 3.344529 7.700271 8.193669 37 H 6.861448 9.070800 4.065387 5.629679 8.054702 38 H 8.040419 10.265467 5.831517 3.484193 9.062636 39 H 6.593044 8.630156 4.893830 3.489312 7.431900 40 H 5.103669 7.182333 2.528715 5.642978 6.180057 41 H 4.215587 4.531984 4.952703 10.747928 4.598496 42 H 7.154850 6.270299 8.285654 14.942874 7.170463 43 H 6.736189 6.136530 7.440090 14.699230 7.017252 44 H 3.260698 3.963288 4.084131 10.962284 4.120353 45 H 2.510911 4.179302 2.755022 9.206296 3.738938 46 H 5.626182 6.940562 3.005897 9.654602 6.647223 47 H 6.630824 7.919945 3.470583 10.541519 7.735750 48 H 6.094849 6.952461 4.187747 11.337951 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892660 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975926 2.527143 1.506716 2.481795 17 C 7.231255 4.806207 4.827133 3.916586 4.667182 18 C 6.671944 4.391130 4.280202 3.673765 4.351444 19 C 10.336864 8.958720 8.936011 8.923498 9.275034 20 C 7.371743 5.364798 5.292373 4.938437 5.488202 21 C 8.350953 6.398467 6.529382 6.144780 6.774792 22 C 9.221270 7.474593 7.595040 7.342055 7.890846 23 C 9.219783 7.666249 7.631689 7.541354 7.940123 24 C 8.340886 6.828318 6.606654 6.600964 6.881524 25 C 7.374063 5.634974 5.353976 5.240918 5.571479 26 C 3.312533 2.514834 1.525451 2.537102 2.999974 27 C 3.715941 3.580503 2.535355 3.621629 3.665332 28 C 4.381829 4.716010 3.805715 4.764997 4.657180 29 C 4.702326 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384826 3.844026 4.417015 4.640882 31 C 3.694736 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583173 4.880842 5.917539 34 H 4.342231 2.648809 1.931196 2.502543 3.100609 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155250 5.767181 5.886480 4.952468 5.664033 37 H 8.594295 6.547983 6.815911 6.306829 7.048567 38 H 10.055318 8.333197 8.554538 8.271958 8.869210 39 H 8.587923 7.285932 6.949528 7.077626 7.224051 40 H 6.829152 5.151099 4.640619 4.617630 4.799060 41 H 3.990293 3.823665 2.730554 3.865591 3.818439 42 H 5.532900 6.119875 5.430001 6.168892 6.061744 43 H 5.036893 5.061328 4.689296 5.087905 5.351954 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732127 4.177779 46 H 6.056029 4.216841 2.778459 2.167588 1.091073 47 H 6.849177 4.713826 3.512335 2.172839 1.092061 48 H 5.884247 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254690 5.767534 10.306991 6.776827 27 C 4.879856 7.248542 6.572461 10.556395 7.393286 28 C 6.129544 8.535117 7.920948 11.893987 8.770883 29 C 6.575779 8.987957 8.559432 12.933101 9.559750 30 C 5.868213 8.213349 7.964285 12.739832 9.098861 31 C 4.528702 6.855402 6.612107 11.493205 7.768668 32 H 6.751820 7.928907 7.026116 8.816031 7.098778 33 H 5.744781 7.656051 7.228764 11.259699 8.076918 34 H 2.467276 4.218276 3.204009 7.109710 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779626 4.020346 2.684838 4.592613 2.146828 41 H 4.903423 7.154518 6.304342 9.804175 6.939060 42 H 7.639337 10.053452 9.635282 13.952128 10.629981 43 H 6.507182 8.765592 8.657463 13.625000 9.866909 44 H 3.397388 5.168262 5.019742 9.875344 6.133301 45 H 2.561054 3.946411 3.543884 8.121142 4.481837 46 H 2.769888 4.797993 4.201689 8.595281 5.103368 47 H 2.685929 4.466469 4.389510 9.436561 5.581867 48 H 3.436698 5.699852 5.407991 10.257110 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082102 9.041507 7.941068 6.731893 27 C 8.716785 9.626871 9.388698 8.175421 7.089920 28 C 10.096953 11.008856 10.748980 9.515141 8.452052 29 C 10.847962 11.858894 11.725687 10.547449 9.403853 30 C 10.320657 11.430095 11.458560 10.375079 9.144387 31 C 8.965941 10.097700 10.184753 9.151925 7.891073 32 H 7.860110 8.297141 8.025953 7.273319 6.779008 33 H 9.084981 10.039364 10.092977 9.195255 8.148736 34 H 5.125506 6.013249 5.855760 4.742148 3.559085 35 H 6.797688 8.066535 8.396158 7.543697 6.170764 36 H 2.929152 4.245966 5.260104 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281457 9.077279 8.707452 7.441518 6.456917 42 H 11.924996 12.925359 12.764086 11.565589 10.443191 43 H 11.041032 12.202609 12.315035 11.278528 10.015374 44 H 7.088300 8.241843 8.554290 7.783687 6.553536 45 H 5.413184 6.510395 6.809706 6.096526 4.911476 46 H 6.457083 7.444786 7.323672 6.168462 4.938082 47 H 6.777597 7.933579 8.086918 7.122883 5.810676 48 H 7.837592 8.941646 8.944140 7.835872 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654480 5.647904 6.481407 7.248884 7.254956 33 H 3.143346 3.631251 4.037479 4.053788 3.611999 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089584 36 H 7.308631 8.323804 9.604950 10.027239 9.208452 37 H 8.336678 9.153061 10.518471 11.155157 10.503833 38 H 10.057365 10.647602 12.031180 12.851065 12.375864 39 H 8.167577 8.218635 9.506694 10.631976 10.600603 40 H 5.917579 6.159550 7.500008 8.501778 8.334666 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319369 3.650638 4.732857 5.439512 5.223027 47 H 4.010415 4.727005 5.639299 5.963910 5.412875 48 H 2.673589 3.195732 3.931864 4.243825 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953888 4.925406 0.000000 35 H 2.823181 7.125533 4.807308 3.501509 0.000000 36 H 7.853494 8.734455 8.586609 5.257774 5.208230 37 H 9.127858 8.318768 9.264426 5.652924 6.806469 38 H 11.028366 9.047185 10.877907 7.035127 8.933799 39 H 9.452443 7.325298 9.465537 5.024964 8.083097 40 H 7.139334 6.424764 7.563062 2.775583 5.630852 41 H 3.363095 5.297700 4.176865 3.177366 4.518860 42 H 3.383894 8.033413 4.818168 6.932242 6.048321 43 H 2.131928 8.044220 4.130809 6.555809 4.557425 44 H 2.788375 5.156169 2.700325 3.637923 2.575058 45 H 4.093894 4.587231 3.794583 2.552577 3.023259 46 H 4.244816 7.389566 6.232599 2.674066 3.059627 47 H 4.434444 8.579520 6.846441 3.908778 2.518378 48 H 3.076381 7.890699 5.746280 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741755 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829111 10.120243 7.382036 5.480846 42 H 11.088653 12.237540 13.922628 11.609449 9.521005 43 H 9.711314 11.140024 13.116338 11.557237 9.248375 44 H 6.064024 7.097131 9.046822 8.298505 6.114108 45 H 4.854900 5.511946 7.326710 6.668226 4.602288 46 H 5.806263 6.889205 8.470000 6.394401 4.056895 47 H 5.354067 6.961443 8.863535 7.541222 5.151375 48 H 6.693216 8.111949 9.929913 8.103410 5.716843 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491630 6.394372 6.056846 4.763875 4.403373 47 H 4.895418 6.878315 5.991853 4.922465 4.823799 48 H 3.557342 5.139904 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4941245428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000000 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000044 -0.000000447 -0.000000483 2 9 0.000000109 0.000000089 -0.000000001 3 9 0.000000568 0.000000862 0.000000383 4 8 0.000000066 0.000000188 0.000000098 5 7 0.000000044 -0.000000010 0.000000177 6 7 -0.000000408 0.000000230 0.000000748 7 7 -0.000000382 0.000000264 0.000000599 8 7 0.000000034 -0.000000223 -0.000000194 9 7 -0.000000402 -0.000000458 -0.000000083 10 6 -0.000000326 0.000000098 0.000000701 11 6 -0.000000248 0.000000582 0.000000718 12 6 -0.000000187 -0.000000053 0.000000179 13 6 0.000000205 0.000000095 0.000000017 14 6 0.000000110 -0.000000107 -0.000000245 15 6 0.000000447 0.000000077 -0.000000397 16 6 -0.000000040 -0.000000138 -0.000000345 17 6 -0.000000194 -0.000000529 -0.000000418 18 6 -0.000000157 -0.000000394 -0.000000361 19 6 -0.000000355 -0.000000473 -0.000000095 20 6 -0.000000188 -0.000000413 -0.000000257 21 6 -0.000000377 -0.000000553 -0.000000347 22 6 -0.000000432 -0.000000602 -0.000000233 23 6 -0.000000321 -0.000000414 -0.000000180 24 6 -0.000000117 -0.000000245 -0.000000166 25 6 -0.000000153 -0.000000225 -0.000000182 26 6 0.000000208 0.000000308 0.000000119 27 6 0.000000342 0.000000522 0.000000196 28 6 0.000000540 0.000000640 0.000000205 29 6 0.000000457 0.000000646 0.000000269 30 6 0.000000352 0.000000450 0.000000109 31 6 0.000000253 0.000000254 0.000000077 32 1 -0.000000378 0.000000258 0.000000856 33 1 -0.000000108 0.000000238 0.000000607 34 1 0.000000060 0.000000086 0.000000009 35 1 0.000000127 -0.000000088 -0.000000265 36 1 -0.000000286 -0.000000713 -0.000000559 37 1 -0.000000463 -0.000000720 -0.000000385 38 1 -0.000000546 -0.000000751 -0.000000291 39 1 -0.000000063 -0.000000124 -0.000000066 40 1 0.000000024 -0.000000090 -0.000000163 41 1 0.000000370 0.000000517 0.000000221 42 1 0.000000580 0.000000771 0.000000286 43 1 0.000000356 0.000000413 0.000000105 44 1 -0.000000130 -0.000000035 0.000000151 45 1 -0.000000223 -0.000000122 0.000000118 46 1 0.000000395 0.000000147 -0.000000347 47 1 0.000000398 -0.000000026 -0.000000557 48 1 0.000000481 0.000000217 -0.000000328 ------------------------------------------------------------------- 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 0.000000149 RMS 0.000000031 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= -3.64D-12 DEPred=-4.52D-11 R= 8.05D-02 Trust test= 8.05D-02 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.94316802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89961 0.10039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88269 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.805508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973901 7.928249 6.666794 2 9 0 -2.010741 10.807681 2.820760 3 9 0 2.349016 9.406356 -0.071950 4 8 0 1.087312 8.425772 4.448298 5 7 0 1.127532 11.186776 5.096721 6 7 0 2.119167 10.907676 5.972499 7 7 0 2.735335 12.581999 4.589405 8 7 0 -0.487347 7.382554 6.488942 9 7 0 3.761467 4.252725 11.999758 10 6 0 3.055884 11.767504 5.628252 11 6 0 1.517477 12.184096 4.282643 12 6 0 -0.104802 10.428550 5.106726 13 6 0 -0.056364 9.192571 4.169300 14 6 0 -1.346833 8.332255 4.367485 15 6 0 -1.354424 7.107843 3.441628 16 6 0 -1.471172 7.876924 5.798361 17 6 0 -2.190565 7.235633 8.031524 18 6 0 -0.870980 7.018646 7.765211 19 6 0 2.981971 4.723800 11.286251 20 6 0 0.123612 6.437372 8.684355 21 6 0 -0.112481 6.380333 10.061754 22 6 0 0.818381 5.817808 10.916927 23 6 0 2.013413 5.306415 10.402803 24 6 0 2.264317 5.366696 9.029862 25 6 0 1.324681 5.928398 8.182154 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168860 9.310348 1.952775 28 6 0 1.266859 9.753455 0.645388 29 6 0 0.295526 10.538314 0.050609 30 6 0 -0.817125 10.888806 0.804695 31 6 0 -0.912045 10.444210 2.109791 32 1 0 4.002406 11.814552 6.147860 33 1 0 0.888628 12.583480 3.500068 34 1 0 0.945321 8.005933 5.317358 35 1 0 -2.208102 8.961265 4.132526 36 1 0 -2.740510 7.011533 8.932602 37 1 0 -1.024859 6.794585 10.475512 38 1 0 0.629610 5.779423 11.983391 39 1 0 3.192179 4.971455 8.633063 40 1 0 1.514430 5.970843 7.116922 41 1 0 1.950854 8.701014 2.384539 42 1 0 0.412444 10.864228 -0.975668 43 1 0 -1.611961 11.500803 0.395485 44 1 0 -0.927137 11.085601 4.823356 45 1 0 -0.254335 10.104958 6.136241 46 1 0 -0.464712 6.500675 3.615414 47 1 0 -2.238549 6.494281 3.627267 48 1 0 -1.365818 7.414828 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900080 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233239 4.794380 0.000000 5 N 5.468536 3.895186 5.601524 2.836409 0.000000 6 N 5.941243 5.196114 6.232347 3.089945 1.352118 7 N 7.652994 5.366707 5.653510 4.473266 2.188389 8 N 2.551933 5.244786 7.428730 2.780662 4.360989 9 N 9.344259 12.670432 13.201555 9.032717 10.132651 10 C 7.223348 5.871453 6.210233 4.053979 2.082861 11 C 6.630904 4.059550 5.231613 3.786487 1.345149 12 C 4.113034 3.000331 5.821064 2.421939 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875507 2.437282 3.847410 15 C 3.701009 3.808548 5.598558 2.951677 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266226 17 C 1.719250 6.320121 9.538665 5.000042 5.935855 18 C 2.540900 6.332728 8.802876 4.100832 5.337435 19 C 8.190256 11.558777 12.301857 8.003245 9.138889 20 C 3.985957 7.618190 9.510003 4.777722 6.036209 21 C 4.702076 8.696942 10.858533 6.093784 7.020761 22 C 6.074454 9.922232 11.660871 6.979753 7.924405 23 C 6.760553 10.195348 11.253558 6.785585 7.969814 24 C 6.291627 9.296956 9.958364 5.633295 7.115843 25 C 4.977301 7.979786 9.015302 4.498322 6.099943 26 C 5.268113 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648916 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155189 30 C 6.912365 2.344316 3.604249 4.792626 4.721436 31 C 5.598892 1.358205 4.058528 3.679693 3.692294 32 H 8.002594 6.945598 6.871619 4.782271 3.124723 33 H 6.827772 3.467170 4.998616 4.269093 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193688 35 H 2.841846 2.273529 6.216353 3.353538 4.124200 36 H 2.455347 7.231730 10.616987 6.063108 6.863556 37 H 4.426093 8.698974 11.377756 6.591612 7.270181 38 H 6.772662 10.780011 12.705992 7.999392 8.770041 39 H 7.115434 9.742422 9.805943 5.820226 7.443031 40 H 4.917232 7.367417 8.011189 3.651117 5.606858 41 H 6.571764 4.508056 2.586576 2.254011 3.769987 42 H 8.859714 4.504208 2.586969 5.985059 6.122850 43 H 7.344885 2.553704 4.504946 5.759096 5.450234 44 H 4.190033 2.293868 6.125117 3.357583 2.075242 45 H 3.523576 3.817224 6.768096 2.732917 2.039728 46 H 4.200585 4.644565 5.473271 2.609306 5.166146 47 H 3.440310 4.394061 6.573442 3.932697 5.958969 48 H 4.593693 3.479809 4.883601 3.355285 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414421 6.405322 0.000000 9 N 9.127616 11.195673 7.630030 0.000000 10 C 1.317288 1.358439 5.702899 9.877542 0.000000 11 C 2.201566 1.317425 5.651715 11.291413 2.085883 12 C 2.434166 3.601575 3.366743 10.030092 3.471991 13 C 3.305457 4.411156 2.973658 10.014689 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928918 3.180159 10.371385 6.778244 16 C 4.701735 6.426041 1.299698 8.886656 5.971581 17 C 6.024722 8.043401 2.302629 7.750568 7.337493 18 C 5.222964 7.351337 1.381473 6.858664 6.522156 19 C 8.198824 10.327627 6.489940 1.156987 9.035053 20 C 5.596430 7.832379 2.467079 5.385032 6.807958 21 C 6.496083 8.747418 3.729606 4.825977 7.662642 22 C 7.214303 9.458674 4.874465 3.504821 8.268941 23 C 7.142331 9.340818 5.087481 2.591568 8.101157 24 C 6.330166 8.485288 4.253424 3.507516 7.291631 25 C 5.505179 7.692087 2.874888 4.829069 6.604138 26 C 4.049405 4.385667 4.434308 11.357787 4.680795 27 C 4.428625 4.484346 5.199636 11.543094 4.807037 28 C 5.516952 5.070735 6.545649 12.860903 5.664445 29 C 6.207323 5.543463 7.212755 13.939280 6.343547 30 C 5.943766 5.459936 6.686794 13.796032 6.248120 31 C 4.931892 4.901225 5.360137 12.569314 5.465816 32 H 2.097562 2.150169 6.317977 9.564726 1.080791 33 H 3.230396 2.144058 6.154373 12.243342 3.145152 34 H 3.198005 4.967338 1.952882 8.165276 4.324413 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896274 8.937468 3.344529 7.700270 8.193666 37 H 6.861454 9.070804 4.065387 5.629680 8.054708 38 H 8.040434 10.265483 5.831517 3.484193 9.062654 39 H 6.593078 8.630194 4.893830 3.489312 7.431941 40 H 5.103697 7.182362 2.528715 5.642978 6.180089 41 H 4.215583 4.531985 4.952705 10.747932 4.598492 42 H 7.154845 6.270295 8.285655 14.942878 7.170457 43 H 6.736186 6.136524 7.440090 14.699235 7.017247 44 H 3.260698 3.963287 4.084133 10.962296 4.120352 45 H 2.510912 4.179301 2.755028 9.206309 3.738938 46 H 5.626183 6.940567 3.005892 9.654589 6.647226 47 H 6.630826 7.919946 3.470579 10.541507 7.735751 48 H 6.094848 6.952461 4.187743 11.337941 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231250 4.806201 4.827131 3.916586 4.667184 18 C 6.671948 4.391130 4.280202 3.673765 4.351442 19 C 10.336890 8.958732 8.936016 8.923498 9.275025 20 C 7.371755 5.364803 5.292375 4.938437 5.488197 21 C 8.350961 6.398471 6.529383 6.144780 6.774789 22 C 9.221284 7.474600 7.595042 7.342055 7.890840 23 C 9.219805 7.666259 7.631693 7.541354 7.940114 24 C 8.340912 6.828331 6.606659 6.600963 6.881514 25 C 7.374084 5.634985 5.353980 5.240917 5.571470 26 C 3.312535 2.514833 1.525451 2.537102 2.999975 27 C 3.715945 3.580502 2.535355 3.621630 3.665334 28 C 4.381832 4.716009 3.805715 4.764998 4.657182 29 C 4.702326 5.073128 4.347236 5.118541 5.097987 30 C 4.384548 4.384827 3.844026 4.417014 4.640882 31 C 3.694735 3.103789 2.557414 3.121951 3.619508 32 H 3.128973 4.458040 5.221408 6.626499 7.627086 33 H 1.080455 2.865655 3.583176 4.880842 5.917542 34 H 4.342239 2.648811 1.931196 2.502542 3.100605 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155243 5.767174 5.886477 4.952468 5.664037 37 H 8.594297 6.547983 6.815910 6.306829 7.048565 38 H 10.055330 8.333203 8.554540 8.271958 8.869205 39 H 8.587955 7.285948 6.949535 7.077625 7.224040 40 H 6.829177 5.151112 4.640625 4.617629 4.799049 41 H 3.990298 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061745 43 H 5.036891 5.061328 4.689296 5.087905 5.351954 44 H 2.734081 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089483 2.177269 2.732129 4.177779 46 H 6.056034 4.216842 2.778460 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306996 6.776828 27 C 4.879857 7.248542 6.572462 10.556399 7.393287 28 C 6.129544 8.535117 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559432 12.933105 9.559751 30 C 5.868212 8.213347 7.964284 12.739837 9.098862 31 C 4.528701 6.855400 6.612107 11.493210 7.768670 32 H 6.751823 7.928908 7.026126 8.816072 7.098797 33 H 5.744779 7.656043 7.228766 11.259721 8.076926 34 H 2.467275 4.218275 3.204009 7.109714 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020346 2.684837 4.592614 2.146828 41 H 4.903424 7.154519 6.304343 9.804178 6.939061 42 H 7.639337 10.053451 9.635282 13.952132 10.629982 43 H 6.507180 8.765589 8.657462 13.625005 9.866910 44 H 3.397384 5.168253 5.019740 9.875355 6.133304 45 H 2.561053 3.946405 3.543885 8.121154 4.481843 46 H 2.769888 4.797996 4.201686 8.595269 5.103361 47 H 2.685930 4.466473 4.389508 9.436549 5.581862 48 H 3.436698 5.699855 5.407989 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082105 9.041511 7.941072 6.731897 27 C 8.716786 9.626873 9.388701 8.175425 7.089924 28 C 10.096954 11.008858 10.748983 9.515145 8.452055 29 C 10.847962 11.858895 11.725690 10.547452 9.403856 30 C 10.320658 11.430097 11.458564 10.375084 9.144390 31 C 8.965942 10.097703 10.184757 9.151930 7.891077 32 H 7.860127 8.297165 8.025987 7.273358 6.779039 33 H 9.084987 10.039375 10.092996 9.195278 8.148754 34 H 5.125506 6.013250 5.855764 4.742153 3.559090 35 H 6.797690 8.066537 8.396159 7.543697 6.170764 36 H 2.929152 4.245965 5.260104 5.269083 4.273421 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281458 9.077280 8.707454 7.441523 6.456921 42 H 11.924996 12.925360 12.764089 11.565593 10.443194 43 H 11.041033 12.202611 12.315039 11.278532 10.015377 44 H 7.088301 8.241849 8.554299 7.783697 6.553544 45 H 5.413188 6.510401 6.809717 6.096538 4.911487 46 H 6.457077 7.444778 7.323661 6.168449 4.938071 47 H 6.777593 7.933572 8.086908 7.122870 5.810664 48 H 7.837589 8.941640 8.944132 7.835863 6.553257 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647899 6.481399 7.248876 7.254950 33 H 3.143350 3.631259 4.037487 4.053793 3.612001 34 H 3.201369 3.615506 4.998451 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089583 36 H 7.308629 8.323803 9.604950 10.027238 9.208449 37 H 8.336677 9.153060 10.518471 11.155157 10.503833 38 H 10.057367 10.647603 12.031181 12.851067 12.375866 39 H 8.167583 8.218641 9.506699 10.631981 10.600609 40 H 5.917584 6.159555 7.500012 8.501781 8.334669 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973029 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650642 4.732861 5.439515 5.223029 47 H 4.010415 4.727007 5.639300 5.963910 5.412875 48 H 2.673590 3.195733 3.931865 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953896 4.925413 0.000000 35 H 2.823180 7.125533 4.807305 3.501508 0.000000 36 H 7.853491 8.734455 8.586599 5.257773 5.208229 37 H 9.127858 8.318776 9.264425 5.652923 6.806471 38 H 11.028368 9.047207 10.877916 7.035127 8.933801 39 H 9.452449 7.325345 9.465565 5.024971 8.083097 40 H 7.139338 6.424799 7.563083 2.775591 5.630851 41 H 3.363095 5.297695 4.176874 3.177367 4.518861 42 H 3.383894 8.033405 4.818173 6.932242 6.048319 43 H 2.131928 8.044214 4.130808 6.555809 4.557424 44 H 2.788377 5.156169 2.700322 3.637924 2.575057 45 H 4.093895 4.587231 3.794582 2.552578 3.023262 46 H 4.244818 7.389569 6.232605 2.674062 3.059627 47 H 4.434443 8.579522 6.846442 3.908775 2.518378 48 H 3.076382 7.890697 5.746283 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741755 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829110 10.120244 7.382042 5.480852 42 H 11.088652 12.237539 13.922629 11.609454 9.521008 43 H 9.711310 11.140024 13.116341 11.557242 9.248377 44 H 6.064013 7.097129 9.046827 8.298519 6.114118 45 H 4.854892 5.511946 7.326716 6.668241 4.602300 46 H 5.806266 6.889201 8.469993 6.394386 4.056881 47 H 5.354073 6.961443 8.863529 7.541207 5.151362 48 H 6.693219 8.111947 9.929908 8.103398 5.716833 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955851 4.499713 0.000000 45 H 4.572657 7.183338 6.061998 1.771437 0.000000 46 H 3.491634 6.394375 6.056848 4.763875 4.403372 47 H 4.895421 6.878315 5.991852 4.922464 4.823800 48 H 3.557343 5.139905 4.555419 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937793730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000011 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000072 -0.000000505 -0.000000484 2 9 0.000000123 0.000000102 -0.000000000 3 9 0.000000606 0.000000838 0.000000350 4 8 0.000000146 0.000000186 0.000000089 5 7 -0.000000394 0.000000207 0.000000549 6 7 -0.000000213 0.000000014 0.000000383 7 7 -0.000000256 0.000000349 0.000000911 8 7 -0.000000002 -0.000000137 -0.000000309 9 7 -0.000000398 -0.000000445 -0.000000064 10 6 -0.000000308 0.000000348 0.000000700 11 6 -0.000000046 0.000000084 0.000000470 12 6 -0.000000160 0.000000016 0.000000191 13 6 0.000000073 0.000000130 0.000000006 14 6 0.000000165 0.000000021 -0.000000207 15 6 0.000000385 0.000000096 -0.000000357 16 6 0.000000032 -0.000000240 -0.000000296 17 6 -0.000000283 -0.000000583 -0.000000481 18 6 -0.000000174 -0.000000356 -0.000000308 19 6 -0.000000456 -0.000000387 -0.000000227 20 6 -0.000000205 -0.000000419 -0.000000239 21 6 -0.000000365 -0.000000621 -0.000000237 22 6 -0.000000331 -0.000000647 -0.000000307 23 6 -0.000000304 -0.000000434 -0.000000146 24 6 -0.000000134 -0.000000252 -0.000000008 25 6 -0.000000050 -0.000000247 -0.000000203 26 6 0.000000220 0.000000304 0.000000103 27 6 0.000000361 0.000000479 0.000000183 28 6 0.000000457 0.000000668 0.000000259 29 6 0.000000500 0.000000640 0.000000244 30 6 0.000000366 0.000000447 0.000000148 31 6 0.000000231 0.000000282 0.000000061 32 1 -0.000000415 0.000000258 0.000000839 33 1 -0.000000160 0.000000288 0.000000522 34 1 0.000000074 0.000000065 0.000000024 35 1 0.000000130 -0.000000078 -0.000000276 36 1 -0.000000282 -0.000000711 -0.000000563 37 1 -0.000000472 -0.000000731 -0.000000389 38 1 -0.000000557 -0.000000751 -0.000000316 39 1 -0.000000071 -0.000000076 -0.000000067 40 1 0.000000033 -0.000000066 -0.000000184 41 1 0.000000360 0.000000504 0.000000215 42 1 0.000000579 0.000000775 0.000000290 43 1 0.000000357 0.000000429 0.000000118 44 1 -0.000000185 -0.000000031 0.000000137 45 1 -0.000000226 -0.000000147 0.000000118 46 1 0.000000421 0.000000143 -0.000000339 47 1 0.000000416 -0.000000023 -0.000000559 48 1 0.000000485 0.000000216 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000911 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 0.000000234 RMS 0.000000047 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.77D-11 DEPred=-3.81D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.04253716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 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0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.003107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973919 7.928216 6.666783 2 9 0 -2.010734 10.807703 2.820769 3 9 0 2.348999 9.406337 -0.071957 4 8 0 1.087302 8.425759 4.448291 5 7 0 1.127549 11.186757 5.096726 6 7 0 2.119182 10.907642 5.972502 7 7 0 2.735373 12.581954 4.589405 8 7 0 -0.487355 7.382561 6.488942 9 7 0 3.761491 4.252789 11.999767 10 6 0 3.055910 11.767458 5.628255 11 6 0 1.517510 12.184065 4.282643 12 6 0 -0.104794 10.428545 5.106730 13 6 0 -0.056370 9.192568 4.169300 14 6 0 -1.346845 8.332263 4.367487 15 6 0 -1.354452 7.107856 3.441622 16 6 0 -1.471182 7.876922 5.798360 17 6 0 -2.190580 7.235601 8.031513 18 6 0 -0.870990 7.018636 7.765207 19 6 0 2.981989 4.723850 11.286257 20 6 0 0.123608 6.437375 8.684353 21 6 0 -0.112510 6.380285 10.061746 22 6 0 0.818358 5.817776 10.916921 23 6 0 2.013423 5.306449 10.402806 24 6 0 2.264352 5.366780 9.029873 25 6 0 1.324708 5.928466 8.182162 26 6 0 0.058717 9.653788 2.719806 27 6 0 1.168848 9.310337 1.952772 28 6 0 1.266848 9.753446 0.645385 29 6 0 0.295523 10.538319 0.050612 30 6 0 -0.817122 10.888821 0.804702 31 6 0 -0.912044 10.444222 2.109796 32 1 0 4.002433 11.814494 6.147862 33 1 0 0.888667 12.583458 3.500066 34 1 0 0.945313 8.005925 5.317353 35 1 0 -2.208109 8.961283 4.132535 36 1 0 -2.740527 7.011489 8.932586 37 1 0 -1.024914 6.794484 10.475500 38 1 0 0.629568 5.779352 11.983380 39 1 0 3.192239 4.971591 8.633080 40 1 0 1.514479 5.970950 7.116935 41 1 0 1.950837 8.700993 2.384531 42 1 0 0.412441 10.864235 -0.975665 43 1 0 -1.611953 11.500829 0.395496 44 1 0 -0.927121 11.085605 4.823363 45 1 0 -0.254330 10.104951 6.136244 46 1 0 -0.464742 6.500682 3.615398 47 1 0 -2.238579 6.494298 3.627266 48 1 0 -1.365853 7.414846 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900101 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654328 4.233239 4.794378 0.000000 5 N 5.468565 3.895187 5.601528 2.836406 0.000000 6 N 5.941269 5.196115 6.232352 3.089942 1.352118 7 N 7.653025 5.366710 5.653506 4.473255 2.188389 8 N 2.551933 5.244785 7.428726 2.780659 4.360973 9 N 9.344261 12.670417 13.201542 9.032704 10.132598 10 C 7.223376 5.871456 6.210236 4.053972 2.082862 11 C 6.630936 4.059551 5.231605 3.786474 1.345149 12 C 4.113063 3.000331 5.821065 2.421939 1.446947 13 C 4.043278 2.871713 4.880549 1.404926 2.497714 14 C 2.845591 2.993474 5.875505 2.437282 3.847408 15 C 3.700990 3.808548 5.598553 2.951680 5.053428 16 C 1.736377 4.212676 7.168927 2.944444 4.266228 17 C 1.719250 6.320134 9.538663 5.000046 5.935873 18 C 2.540901 6.332733 8.802874 4.100833 5.337432 19 C 8.190258 11.558764 12.301845 8.003233 9.138840 20 C 3.985959 7.618189 9.509998 4.777719 6.036191 21 C 4.702076 8.696955 10.858543 6.093799 7.020779 22 C 6.074454 9.922238 11.660878 6.979762 7.924407 23 C 6.760555 10.195338 11.253549 6.785576 7.969773 24 C 6.291631 9.296934 9.958338 5.633266 7.115764 25 C 4.977305 7.979766 9.015278 4.498291 6.099869 26 C 5.268122 2.371570 3.619470 2.356630 3.023598 27 C 6.426094 3.620120 2.345527 2.648914 3.661571 28 C 7.587674 4.072628 1.343918 4.032008 4.678485 29 C 7.827874 3.614576 2.348014 4.942612 5.155192 30 C 6.912377 2.344316 3.604249 4.792625 4.721438 31 C 5.598906 1.358205 4.058528 3.679693 3.692296 32 H 8.002620 6.945600 6.871625 4.782265 3.124724 33 H 6.827807 3.467172 4.998602 4.269081 2.134751 34 H 4.145766 4.777144 5.742487 0.975546 3.193678 35 H 2.841849 2.273534 6.216354 3.353539 4.124199 36 H 2.455345 7.231746 10.616985 6.063113 6.863578 37 H 4.426092 8.699004 11.377781 6.591643 7.270238 38 H 6.772661 10.780025 12.706007 7.999410 8.770064 39 H 7.115438 9.742387 9.805902 5.820180 7.442919 40 H 4.917239 7.367384 8.011147 3.651058 5.606746 41 H 6.571764 4.508057 2.586576 2.254008 3.769990 42 H 8.859721 4.504208 2.586969 5.985057 6.122853 43 H 7.344900 2.553703 4.504947 5.759095 5.450236 44 H 4.190070 2.293867 6.125117 3.357583 2.075242 45 H 3.523608 3.817223 6.768097 2.732919 2.039728 46 H 4.200568 4.644562 5.473258 2.609305 5.166142 47 H 3.440278 4.394066 6.573438 3.932697 5.958968 48 H 4.593675 3.479807 4.883601 3.355292 5.267486 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414402 6.405303 0.000000 9 N 9.127550 11.195596 7.630030 0.000000 10 C 1.317289 1.358439 5.702880 9.877462 0.000000 11 C 2.201565 1.317425 5.651697 11.291351 2.085883 12 C 2.434166 3.601575 3.366732 10.030059 3.471992 13 C 3.305457 4.411151 2.973653 10.014674 4.294752 14 C 4.606734 5.896917 2.478151 10.049324 5.724889 15 C 5.736712 6.928912 3.180170 10.371409 6.778241 16 C 4.701735 6.426041 1.299697 8.886656 5.971581 17 C 6.024737 8.043420 2.302628 7.750572 7.337509 18 C 5.222958 7.351331 1.381474 6.858665 6.522148 19 C 8.198763 10.327557 6.489940 1.156987 9.034980 20 C 5.596405 7.832354 2.467080 5.385033 6.807931 21 C 6.496101 8.747437 3.729610 4.825976 7.662661 22 C 7.214303 9.458674 4.874468 3.504820 8.268939 23 C 7.142279 9.340761 5.087482 2.591567 8.101096 24 C 6.330067 8.485185 4.253422 3.507516 7.291520 25 C 5.505087 7.691994 2.874884 4.829069 6.604039 26 C 4.049407 4.385664 4.434304 11.357773 4.680795 27 C 4.428628 4.484341 5.199632 11.543080 4.807039 28 C 5.516957 5.070731 6.545646 12.860889 5.664448 29 C 6.207327 5.543461 7.212753 13.939266 6.343550 30 C 5.943769 5.459936 6.686792 13.796018 6.248123 31 C 4.931894 4.901225 5.360135 12.569299 5.465818 32 H 2.097562 2.150169 6.317956 9.564634 1.080792 33 H 3.230397 2.144057 6.154360 12.243287 3.145152 34 H 3.197992 4.967320 1.952880 8.165264 4.324398 35 H 5.089130 6.144592 3.317530 10.940721 6.149935 36 H 6.896295 8.937493 3.344529 7.700277 8.193689 37 H 6.861516 9.070870 4.065396 5.629678 8.054774 38 H 8.040458 10.265509 5.831522 3.484193 9.062680 39 H 6.592938 8.630044 4.893825 3.489313 7.431781 40 H 5.103560 7.182226 2.528707 5.642977 6.179943 41 H 4.215586 4.531978 4.952699 10.747918 4.598493 42 H 7.154849 6.270293 8.285653 14.942864 7.170460 43 H 6.736188 6.136525 7.440089 14.699220 7.017250 44 H 3.260699 3.963289 4.084126 10.962264 4.120354 45 H 2.510913 4.179303 2.755014 9.206276 3.738940 46 H 5.626180 6.940555 3.005907 9.654621 6.647219 47 H 6.630823 7.919941 3.470589 10.541535 7.735748 48 H 6.094851 6.952459 4.187754 11.337966 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382159 1.552018 0.000000 14 C 4.800845 2.546285 1.563563 0.000000 15 C 5.892655 3.919338 2.561358 1.535076 0.000000 16 C 5.457212 2.975929 2.527144 1.506716 2.481794 17 C 7.231269 4.806220 4.827138 3.916585 4.667175 18 C 6.671945 4.391132 4.280202 3.673766 4.351446 19 C 10.336833 8.958701 8.936003 8.923499 9.275047 20 C 7.371735 5.364793 5.292371 4.938438 5.488209 21 C 8.350980 6.398489 6.529396 6.144786 6.774793 22 C 9.221285 7.474606 7.595049 7.342060 7.890849 23 C 9.219758 7.666234 7.631682 7.541355 7.940135 24 C 8.340824 6.828278 6.606631 6.600961 6.881543 25 C 7.374005 5.634933 5.353952 5.240915 5.571497 26 C 3.312528 2.514834 1.525451 2.537102 2.999973 27 C 3.715936 3.580503 2.535355 3.621628 3.665330 28 C 4.381824 4.716010 3.805715 4.764997 4.657178 29 C 4.702321 5.073128 4.347236 5.118541 5.097984 30 C 4.384545 4.384827 3.844026 4.417016 4.640881 31 C 3.694732 3.103789 2.557415 3.121953 3.619506 32 H 3.128973 4.458041 5.221407 6.626496 7.627083 33 H 1.080455 2.865655 3.583170 4.880839 5.917535 34 H 4.342222 2.648807 1.931196 2.502545 3.100615 35 H 4.928397 2.743328 2.164446 1.092082 2.154364 36 H 8.155269 5.767196 5.886485 4.952467 5.664025 37 H 8.594358 6.548031 6.815940 6.306840 7.048562 38 H 10.055355 8.333223 8.554555 8.271965 8.869210 39 H 8.587830 7.285872 6.949493 7.077620 7.224076 40 H 6.829058 5.151031 4.640575 4.617623 4.799088 41 H 3.990287 3.823665 2.730553 3.865589 3.818437 42 H 5.532895 6.119876 5.430001 6.168893 6.061742 43 H 5.036889 5.061328 4.689296 5.087907 5.351953 44 H 2.734084 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732126 4.177779 46 H 6.056021 4.216840 2.778457 2.167587 1.091074 47 H 6.849173 4.713826 3.512335 2.172840 1.092061 48 H 5.884244 4.246040 2.832837 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228312 1.363565 0.000000 19 C 7.738838 6.607399 5.701691 0.000000 20 C 3.597862 2.533542 1.473743 4.228051 0.000000 21 C 4.718302 3.028496 2.501375 3.717409 1.398650 22 C 5.973420 4.403354 3.772170 2.452423 2.418872 23 C 6.320660 5.197914 4.267125 1.434582 2.793470 24 C 5.540551 4.933116 3.762762 2.453494 2.418334 25 C 4.158846 3.753472 2.486647 3.719286 1.397794 26 C 3.869798 6.254694 5.767534 10.306983 6.776825 27 C 4.879855 7.248543 6.572460 10.556386 7.393283 28 C 6.129543 8.535117 7.920947 11.893978 8.770880 29 C 6.575780 8.987960 8.559433 12.933092 9.559748 30 C 5.868215 8.213355 7.964287 12.739824 9.098860 31 C 4.528705 6.855409 6.612110 11.493197 7.768668 32 H 6.751822 7.928923 7.026116 8.815988 7.098767 33 H 5.744782 7.656065 7.228766 11.259671 8.076911 34 H 2.467277 4.218280 3.204010 7.109703 3.804239 35 H 2.119875 4.263837 4.331058 9.801463 5.703162 36 H 3.490499 1.079167 2.204086 6.596988 2.931637 37 H 4.821459 2.743435 2.723898 4.582589 2.157507 38 H 6.860571 5.068644 4.645480 2.670945 3.401848 39 H 6.182564 5.870466 4.631785 2.673000 3.401125 40 H 3.779622 4.020355 2.684840 4.592613 2.146829 41 H 4.903421 7.154516 6.304340 9.804166 6.939055 42 H 7.639338 10.053454 9.635282 13.952119 10.629979 43 H 6.507184 8.765598 8.657466 13.624992 9.866908 44 H 3.397391 5.168276 5.019744 9.875326 6.133296 45 H 2.561056 3.946426 3.543886 8.121123 4.481831 46 H 2.769888 4.797988 4.201694 8.595299 5.103378 47 H 2.685925 4.466455 4.389509 9.436575 5.581872 48 H 3.436698 5.699846 5.407994 10.257124 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040474 9.082111 9.041501 7.941046 6.731871 27 C 8.716797 9.626879 9.388691 8.175398 7.089897 28 C 10.096965 11.008864 10.748973 9.515119 8.452031 29 C 10.847974 11.858902 11.725680 10.547428 9.403833 30 C 10.320671 11.430104 11.458555 10.375060 9.144368 31 C 8.965955 10.097710 10.184748 9.151905 7.891054 32 H 7.860145 8.297161 8.025918 7.273234 6.778931 33 H 9.085007 10.039379 10.092956 9.195200 8.148685 34 H 5.125520 6.013258 5.855755 4.742125 3.559059 35 H 6.797692 8.066538 8.396156 7.543691 6.170758 36 H 2.929146 4.245963 5.260110 5.269093 4.273432 37 H 1.084082 2.132244 3.383936 3.866192 3.395602 38 H 2.145805 1.083722 2.153348 3.400873 3.867133 39 H 3.866119 3.401068 2.152596 1.083787 2.146301 40 H 3.389183 3.866256 3.389315 2.141650 1.082832 41 H 8.281468 9.077286 8.707444 7.441494 6.456893 42 H 11.925008 12.925367 12.764080 11.565569 10.443172 43 H 11.041045 12.202618 12.315029 11.278508 10.015356 44 H 7.088321 8.241855 8.554276 7.783649 6.553499 45 H 5.413208 6.510407 6.809690 6.096484 4.911432 46 H 6.457087 7.444793 7.323688 6.168487 4.938107 47 H 6.777588 7.933575 8.086931 7.122910 5.810702 48 H 7.837595 8.941651 8.944153 7.835890 6.553282 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714634 2.388998 1.382009 32 H 5.654478 5.647902 6.481404 7.248881 7.254953 33 H 3.143341 3.631245 4.037473 4.053782 3.611994 34 H 3.201368 3.615504 4.998450 5.879950 5.637490 35 H 2.759324 4.034482 4.986288 5.041559 4.089588 36 H 7.308635 8.323805 9.604951 10.027243 9.208458 37 H 8.336706 9.153087 10.518497 11.155184 10.503861 38 H 10.057382 10.647619 12.031196 12.851082 12.375881 39 H 8.167543 8.218598 9.506658 10.631942 10.600571 40 H 5.917540 6.159509 7.499971 8.501743 8.334633 41 H 2.144841 1.081306 2.144791 3.400443 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973029 4.903432 4.957170 4.024979 45 H 3.460289 4.489798 5.708508 6.125771 5.418166 46 H 3.319363 3.650631 4.732849 5.439505 5.223021 47 H 4.010415 4.727004 5.639298 5.963911 5.412878 48 H 2.673591 3.195734 3.931865 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122778 4.159046 0.000000 34 H 4.436608 4.953881 4.925399 0.000000 35 H 2.823184 7.125531 4.807307 3.501510 0.000000 36 H 7.853501 8.734476 8.586627 5.257778 5.208229 37 H 9.127887 8.318844 9.264485 5.652951 6.806479 38 H 11.028383 9.047233 10.877941 7.035143 8.933804 39 H 9.452411 7.325165 9.465453 5.024929 8.083088 40 H 7.139301 6.424642 7.562978 2.775530 5.630843 41 H 3.363095 5.297697 4.176859 3.177364 4.518861 42 H 3.383894 8.033410 4.818163 6.932241 6.048324 43 H 2.131927 8.044217 4.130804 6.555809 4.557429 44 H 2.788376 5.156170 2.700327 3.637921 2.575057 45 H 4.093895 4.587233 3.794584 2.552574 3.023256 46 H 4.244811 7.389562 6.232590 2.674072 3.059627 47 H 4.434446 8.579518 6.846439 3.908782 2.518381 48 H 3.076381 7.890701 5.746277 3.772791 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317542 0.000000 38 H 4.709888 2.457948 0.000000 39 H 6.280813 4.949932 4.294679 0.000000 40 H 4.741770 4.290301 4.949956 2.472306 0.000000 41 H 8.230452 8.829136 10.120259 7.381998 5.480802 42 H 11.088656 12.237566 13.922644 11.609415 9.520971 43 H 9.711321 11.140052 13.116355 11.557205 9.248344 44 H 6.064040 7.097178 9.046848 8.298449 6.114048 45 H 4.854917 5.511999 7.326738 6.668165 4.602217 46 H 5.806256 6.889202 8.470003 6.394433 4.056932 47 H 5.354051 6.961422 8.863524 7.541260 5.151419 48 H 6.693208 8.111947 9.929915 8.103433 5.716867 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526560 0.000000 44 H 4.462837 5.955850 4.499712 0.000000 45 H 4.572658 7.183338 6.061996 1.771437 0.000000 46 H 3.491622 6.394365 6.056841 4.763874 4.403373 47 H 4.895416 6.878316 5.991857 4.922466 4.823798 48 H 3.557346 5.139903 4.555417 4.423386 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724201 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4945472917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000002 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3133 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 382. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 0.000000130 -0.000000428 -0.000000510 2 9 0.000000162 0.000000057 0.000000069 3 9 0.000000495 0.000000901 0.000000448 4 8 -0.000000132 0.000000205 0.000000129 5 7 0.000000463 -0.000000500 -0.000000088 6 7 -0.000000717 0.000000532 0.000001021 7 7 -0.000000392 0.000000208 0.000000439 8 7 0.000000243 -0.000000323 0.000000067 9 7 -0.000000328 -0.000000496 -0.000000018 10 6 -0.000000419 -0.000000131 0.000000556 11 6 -0.000000163 0.000001196 0.000001031 12 6 -0.000000301 -0.000000147 0.000000249 13 6 0.000000500 0.000000105 -0.000000150 14 6 -0.000000008 -0.000000320 -0.000000265 15 6 0.000000673 0.000000111 -0.000000421 16 6 -0.000000240 -0.000000014 -0.000000431 17 6 -0.000000137 -0.000000607 -0.000000360 18 6 -0.000000194 -0.000000334 -0.000000477 19 6 -0.000000414 -0.000000463 -0.000000137 20 6 -0.000000151 -0.000000451 -0.000000199 21 6 -0.000000379 -0.000000445 -0.000000479 22 6 -0.000000306 -0.000000673 -0.000000187 23 6 -0.000000405 -0.000000354 -0.000000240 24 6 -0.000000045 -0.000000274 -0.000000129 25 6 -0.000000345 -0.000000232 -0.000000120 26 6 0.000000096 0.000000368 0.000000130 27 6 0.000000280 0.000000608 0.000000169 28 6 0.000000701 0.000000551 0.000000107 29 6 0.000000408 0.000000684 0.000000361 30 6 0.000000332 0.000000460 0.000000034 31 6 0.000000266 0.000000144 0.000000189 32 1 -0.000000408 0.000000249 0.000000839 33 1 -0.000000175 0.000000172 0.000000578 34 1 0.000000007 0.000000077 0.000000083 35 1 0.000000158 -0.000000091 -0.000000325 36 1 -0.000000269 -0.000000751 -0.000000525 37 1 -0.000000497 -0.000000676 -0.000000436 38 1 -0.000000527 -0.000000751 -0.000000316 39 1 -0.000000124 -0.000000127 -0.000000042 40 1 -0.000000019 -0.000000075 -0.000000198 41 1 0.000000371 0.000000512 0.000000184 42 1 0.000000582 0.000000775 0.000000249 43 1 0.000000380 0.000000403 0.000000074 44 1 -0.000000119 0.000000023 0.000000112 45 1 -0.000000153 -0.000000089 0.000000119 46 1 0.000000313 0.000000157 -0.000000364 47 1 0.000000330 -0.000000029 -0.000000538 48 1 0.000000472 0.000000282 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 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 0.000000360 RMS 0.000000100 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.07D-10 DEPred=-2.00D-11 R=-5.36D+00 Trust test=-5.36D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.72585781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.27534 0.72466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 0.00000 -0.00000 2.65493 R6 1.84351 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 0.00000 -0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 -0.00000 0.00000 0.00000 2.61521 R46 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 -0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10827 -0.00000 -0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 0.00000 0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 -0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A21 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 0.00000 -0.00000 1.92451 A23 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 0.00000 -0.00000 1.91332 A25 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 0.00000 -0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 0.00000 0.00000 -0.00000 0.00000 1.90850 A31 1.90260 -0.00000 -0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 -0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 -0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 -0.00000 2.16166 A42 1.92837 -0.00000 -0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 -0.00000 -0.00000 -0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 0.00000 2.08595 A47 2.20690 -0.00000 -0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 -0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A50 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 -0.00000 0.00000 2.10071 A56 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A57 2.09356 -0.00000 -0.00000 -0.00000 -0.00000 2.09356 A58 2.09612 0.00000 -0.00000 -0.00000 -0.00000 2.09612 A59 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A60 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A61 2.09192 0.00000 -0.00000 0.00000 0.00000 2.09192 A62 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A63 2.10701 0.00000 -0.00000 -0.00000 -0.00000 2.10701 A64 2.08259 -0.00000 -0.00000 0.00000 -0.00000 2.08259 A65 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A66 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 A67 2.13561 -0.00000 -0.00000 -0.00000 -0.00000 2.13561 A68 2.04260 0.00000 -0.00000 0.00000 -0.00000 2.04260 A69 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A70 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A71 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A72 2.06983 0.00000 0.00000 -0.00000 0.00000 2.06983 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.053668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973912 7.928220 6.666783 2 9 0 -2.010738 10.807694 2.820768 3 9 0 2.349005 9.406351 -0.071955 4 8 0 1.087306 8.425763 4.448293 5 7 0 1.127541 11.186762 5.096727 6 7 0 2.119172 10.907653 5.972507 7 7 0 2.735359 12.581969 4.589413 8 7 0 -0.487351 7.382556 6.488940 9 7 0 3.761483 4.252773 11.999767 10 6 0 3.055897 11.767474 5.628263 11 6 0 1.517498 12.184075 4.282648 12 6 0 -0.104799 10.428545 5.106728 13 6 0 -0.056368 9.192568 4.169299 14 6 0 -1.346840 8.332257 4.367483 15 6 0 -1.354439 7.107849 3.441620 16 6 0 -1.471178 7.876918 5.798357 17 6 0 -2.190575 7.235606 8.031513 18 6 0 -0.870986 7.018637 7.765206 19 6 0 2.981983 4.723837 11.286257 20 6 0 0.123610 6.437373 8.684352 21 6 0 -0.112490 6.380324 10.061749 22 6 0 0.818376 5.817810 10.916925 23 6 0 2.013420 5.306440 10.402805 24 6 0 2.264331 5.366731 9.029867 25 6 0 1.324690 5.928421 8.182156 26 6 0 0.058719 9.653789 2.719805 27 6 0 1.168852 9.310344 1.952772 28 6 0 1.266852 9.753454 0.645386 29 6 0 0.295523 10.538322 0.050612 30 6 0 -0.817124 10.888819 0.804701 31 6 0 -0.912045 10.444219 2.109795 32 1 0 4.002418 11.814514 6.147874 33 1 0 0.888656 12.583464 3.500069 34 1 0 0.945316 8.005927 5.317353 35 1 0 -2.208106 8.961273 4.132529 36 1 0 -2.740521 7.011495 8.932588 37 1 0 -1.024877 6.794558 10.475505 38 1 0 0.629600 5.779418 11.983388 39 1 0 3.192202 4.971507 8.633071 40 1 0 1.514445 5.970875 7.116925 41 1 0 1.950843 8.701003 2.384532 42 1 0 0.412440 10.864239 -0.975664 43 1 0 -1.611957 11.500823 0.395495 44 1 0 -0.927128 11.085602 4.823360 45 1 0 -0.254334 10.104950 6.136243 46 1 0 -0.464729 6.500677 3.615400 47 1 0 -2.238565 6.494290 3.627260 48 1 0 -1.365836 7.414840 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900093 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233239 4.794380 0.000000 5 N 5.468555 3.895187 5.601528 2.836406 0.000000 6 N 5.941258 5.196115 6.232356 3.089944 1.352118 7 N 7.653013 5.366711 5.653510 4.473258 2.188389 8 N 2.551933 5.244784 7.428728 2.780659 4.360976 9 N 9.344259 12.670420 13.201550 9.032709 10.132611 10 C 7.223364 5.871456 6.210241 4.053975 2.082861 11 C 6.630925 4.059552 5.231608 3.786478 1.345149 12 C 4.113053 3.000329 5.821065 2.421939 1.446947 13 C 4.043275 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437282 3.847409 15 C 3.700997 3.808548 5.598555 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266227 17 C 1.719250 6.320128 9.538664 5.000044 5.935865 18 C 2.540900 6.332729 8.802875 4.100832 5.337430 19 C 8.190256 11.558766 12.301852 8.003237 9.138853 20 C 3.985958 7.618187 9.510002 4.777720 6.036193 21 C 4.702076 8.696940 10.858534 6.093786 7.020753 22 C 6.074454 9.922227 11.660872 6.979752 7.924388 23 C 6.760553 10.195339 11.253555 6.785579 7.969783 24 C 6.291628 9.296946 9.958357 5.633284 7.115803 25 C 4.977302 7.979778 9.015296 4.498311 6.099909 26 C 5.268118 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648916 3.661571 28 C 7.587673 4.072628 1.343918 4.032010 4.678484 29 C 7.827871 3.614576 2.348014 4.942613 5.155192 30 C 6.912372 2.344316 3.604249 4.792625 4.721438 31 C 5.598900 1.358205 4.058528 3.679693 3.692295 32 H 8.002608 6.945600 6.871630 4.782268 3.124724 33 H 6.827796 3.467173 4.998603 4.269083 2.134750 34 H 4.145763 4.777143 5.742489 0.975546 3.193680 35 H 2.841848 2.273531 6.216353 3.353538 4.124200 36 H 2.455347 7.231739 10.616986 6.063111 6.863569 37 H 4.426092 8.698976 11.377761 6.591618 7.270186 38 H 6.772661 10.780007 12.705994 7.999393 8.770029 39 H 7.115435 9.742409 9.805932 5.820210 7.442980 40 H 4.917233 7.367408 8.011179 3.651099 5.606815 41 H 6.571764 4.508056 2.586576 2.254010 3.769990 42 H 8.859718 4.504208 2.586969 5.985058 6.122853 43 H 7.344894 2.553704 4.504946 5.759096 5.450236 44 H 4.190058 2.293865 6.125116 3.357583 2.075242 45 H 3.523596 3.817221 6.768097 2.732919 2.039728 46 H 4.200574 4.644564 5.473264 2.609306 5.166144 47 H 3.440290 4.394063 6.573438 3.932697 5.958968 48 H 4.593682 3.479809 4.883598 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414405 6.405306 0.000000 9 N 9.127567 11.195614 7.630030 0.000000 10 C 1.317289 1.358439 5.702883 9.877481 0.000000 11 C 2.201565 1.317425 5.651702 11.291366 2.085883 12 C 2.434166 3.601575 3.366734 10.030068 3.471992 13 C 3.305458 4.411153 2.973655 10.014678 4.294754 14 C 4.606735 5.896918 2.478150 10.049324 5.724890 15 C 5.736713 6.928915 3.180167 10.371403 6.778242 16 C 4.701733 6.426040 1.299697 8.886656 5.971579 17 C 6.024728 8.043411 2.302628 7.750569 7.337499 18 C 5.222955 7.351329 1.381473 6.858664 6.522146 19 C 8.198778 10.327573 6.489940 1.156987 9.034997 20 C 5.596407 7.832357 2.467080 5.385032 6.807934 21 C 6.496070 8.747406 3.729606 4.825976 7.662628 22 C 7.214280 9.458650 4.874465 3.504820 8.268914 23 C 7.142291 9.340773 5.087481 2.591568 8.101109 24 C 6.330114 8.485232 4.253424 3.507516 7.291570 25 C 5.505134 7.692040 2.874888 4.829069 6.604088 26 C 4.049409 4.385667 4.434305 11.357778 4.680798 27 C 4.428632 4.484345 5.199634 11.543087 4.807043 28 C 5.516960 5.070736 6.545648 12.860896 5.664453 29 C 6.207330 5.543465 7.212753 13.939272 6.343553 30 C 5.943771 5.459939 6.686792 13.796023 6.248126 31 C 4.931895 4.901228 5.360135 12.569304 5.465820 32 H 2.097562 2.150169 6.317959 9.564655 1.080791 33 H 3.230396 2.144058 6.154363 12.243300 3.145152 34 H 3.197996 4.967324 1.952880 8.165268 4.324402 35 H 5.089131 6.144593 3.317531 10.940722 6.149936 36 H 6.896284 8.937482 3.344529 7.700272 8.193677 37 H 6.861456 9.070808 4.065388 5.629679 8.054710 38 H 8.040417 10.265465 5.831517 3.484193 9.062634 39 H 6.593013 8.630122 4.893830 3.489312 7.431865 40 H 5.103643 7.182305 2.528715 5.642978 6.180028 41 H 4.215591 4.531982 4.952702 10.747926 4.598497 42 H 7.154852 6.270298 8.285654 14.942871 7.170464 43 H 6.736189 6.136529 7.440089 14.699225 7.017252 44 H 3.260698 3.963289 4.084128 10.962273 4.120353 45 H 2.510911 4.179302 2.755017 9.206285 3.738938 46 H 5.626183 6.940560 3.005903 9.654613 6.647222 47 H 6.630825 7.919943 3.470588 10.541530 7.735749 48 H 6.094850 6.952459 4.187750 11.337959 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975927 2.527143 1.506716 2.481795 17 C 7.231261 4.806213 4.827135 3.916586 4.667179 18 C 6.671943 4.391129 4.280202 3.673765 4.351446 19 C 10.336847 8.958710 8.936007 8.923499 9.275041 20 C 7.371738 5.364794 5.292372 4.938438 5.488206 21 C 8.350953 6.398468 6.529383 6.144781 6.774795 22 C 9.221265 7.474591 7.595039 7.342056 7.890850 23 C 9.219769 7.666240 7.631685 7.541355 7.940129 24 C 8.340866 6.828305 6.606648 6.600964 6.881533 25 C 7.374046 5.634963 5.353970 5.240918 5.571486 26 C 3.312531 2.514834 1.525451 2.537102 2.999973 27 C 3.715940 3.580503 2.535355 3.621628 3.665330 28 C 4.381828 4.716010 3.805715 4.764997 4.657179 29 C 4.702324 5.073127 4.347236 5.118541 5.097985 30 C 4.384548 4.384826 3.844026 4.417015 4.640881 31 C 3.694735 3.103788 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221408 6.626497 7.627085 33 H 1.080455 2.865656 3.583171 4.880841 5.917537 34 H 4.342227 2.648808 1.931196 2.502544 3.100612 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155259 5.767188 5.886482 4.952467 5.664030 37 H 8.594303 6.547989 6.815915 6.306830 7.048567 38 H 10.055317 8.333197 8.554539 8.271959 8.869213 39 H 8.587896 7.285916 6.949519 7.077626 7.224062 40 H 6.829129 5.151084 4.640610 4.617630 4.799070 41 H 3.990291 3.823666 2.730554 3.865590 3.818437 42 H 5.532898 6.119875 5.430001 6.168892 6.061743 43 H 5.036892 5.061327 4.689296 5.087906 5.351954 44 H 2.734084 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056026 4.216842 2.778459 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884245 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767534 10.306987 6.776825 27 C 4.879856 7.248543 6.572461 10.556393 7.393285 28 C 6.129544 8.535117 7.920948 11.893984 8.770882 29 C 6.575780 8.987958 8.559433 12.933098 9.559749 30 C 5.868214 8.213351 7.964285 12.739828 9.098860 31 C 4.528703 6.855405 6.612107 11.493201 7.768667 32 H 6.751820 7.928912 7.026113 8.816006 7.098769 33 H 5.744781 7.656058 7.228764 11.259683 8.076913 34 H 2.467276 4.218278 3.204009 7.109707 3.804240 35 H 2.119875 4.263837 4.331058 9.801464 5.703163 36 H 3.490500 1.079167 2.204085 6.596983 2.931635 37 H 4.821452 2.743441 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401848 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779626 4.020347 2.684838 4.592613 2.146828 41 H 4.903422 7.154518 6.304342 9.804173 6.939059 42 H 7.639337 10.053453 9.635282 13.952125 10.629981 43 H 6.507182 8.765594 8.657463 13.624996 9.866908 44 H 3.397390 5.168269 5.019742 9.875334 6.133298 45 H 2.561055 3.946417 3.543884 8.121131 4.481833 46 H 2.769888 4.797991 4.201692 8.595291 5.103374 47 H 2.685928 4.466464 4.389512 9.436570 5.581872 48 H 3.436698 5.699850 5.407993 10.257117 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082102 9.041504 7.941063 6.731888 27 C 8.716787 9.626872 9.388696 8.175416 7.089916 28 C 10.096955 11.008857 10.748978 9.515137 8.452048 29 C 10.847963 11.858894 11.725684 10.547445 9.403849 30 C 10.320658 11.430094 11.458558 10.375075 9.144383 31 C 8.965941 10.097700 10.184750 9.151920 7.891069 32 H 7.860109 8.297134 8.025932 7.273290 6.778984 33 H 9.084981 10.039360 10.092965 9.195237 8.148721 34 H 5.125508 6.013249 5.855758 4.742142 3.559079 35 H 6.797688 8.066534 8.396157 7.543696 6.170763 36 H 2.929152 4.245966 5.260105 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281459 9.077280 8.707450 7.441514 6.456913 42 H 11.924997 12.925359 12.764084 11.565585 10.443188 43 H 11.041032 12.202608 12.315032 11.278523 10.015370 44 H 7.088300 8.241841 8.554282 7.783675 6.553526 45 H 5.413184 6.510392 6.809697 6.096512 4.911463 46 H 6.457088 7.444792 7.323680 6.168473 4.938092 47 H 6.777599 7.933583 8.086927 7.122895 5.810686 48 H 7.837595 8.941650 8.944146 7.835880 6.553273 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647906 6.481409 7.248885 7.254956 33 H 3.143343 3.631247 4.037475 4.053784 3.611996 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089585 36 H 7.308633 8.323805 9.604951 10.027241 9.208454 37 H 8.336681 9.153065 10.518475 11.155161 10.503836 38 H 10.057366 10.647605 12.031182 12.851067 12.375865 39 H 8.167570 8.218628 9.506687 10.631970 10.600597 40 H 5.917572 6.159542 7.500002 8.501772 8.334660 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319367 3.650636 4.732854 5.439510 5.223026 47 H 4.010414 4.727004 5.639297 5.963909 5.412875 48 H 2.673589 3.195731 3.931863 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506592 0.000000 33 H 3.122780 4.159046 0.000000 34 H 4.436608 4.953885 4.925402 0.000000 35 H 2.823182 7.125532 4.807308 3.501509 0.000000 36 H 7.853497 8.734463 8.586618 5.257776 5.208230 37 H 9.127861 8.318776 9.264434 5.652928 6.806469 38 H 11.028366 9.047182 10.877906 7.035128 8.933799 39 H 9.452436 7.325258 9.465512 5.024956 8.083096 40 H 7.139328 6.424733 7.563041 2.775572 5.630851 41 H 3.363095 5.297702 4.176861 3.177367 4.518860 42 H 3.383894 8.033415 4.818165 6.932242 6.048321 43 H 2.131928 8.044220 4.130807 6.555809 4.557426 44 H 2.788375 5.156169 2.700326 3.637922 2.575058 45 H 4.093894 4.587230 3.794584 2.552575 3.023259 46 H 4.244815 7.389566 6.232595 2.674069 3.059627 47 H 4.434444 8.579520 6.846440 3.908781 2.518378 48 H 3.076380 7.890699 5.746278 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317561 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741757 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829116 10.120246 7.382029 5.480838 42 H 11.088655 12.237543 13.922629 11.609443 9.521000 43 H 9.711317 11.140027 13.116338 11.557230 9.248370 44 H 6.064032 7.097136 9.046822 8.298490 6.114094 45 H 4.854908 5.511953 7.326710 6.668208 4.602271 46 H 5.806260 6.889207 8.470005 6.394414 4.056907 47 H 5.354061 6.961441 8.863537 7.541237 5.151390 48 H 6.693213 8.111949 9.929916 8.103420 5.716852 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499710 0.000000 45 H 4.572659 7.183337 6.061995 1.771437 0.000000 46 H 3.491627 6.394370 6.056845 4.763876 4.403373 47 H 4.895417 6.878314 5.991854 4.922466 4.823799 48 H 3.557341 5.139903 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4943049313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000017 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000049 -0.000000459 -0.000000471 2 9 0.000000097 0.000000085 -0.000000002 3 9 0.000000574 0.000000865 0.000000381 4 8 0.000000060 0.000000208 0.000000092 5 7 -0.000000046 -0.000000124 0.000000320 6 7 -0.000000442 0.000000263 0.000000548 7 7 -0.000000236 0.000000288 0.000000740 8 7 0.000000043 -0.000000220 -0.000000240 9 7 -0.000000425 -0.000000449 -0.000000105 10 6 -0.000000320 0.000000168 0.000000683 11 6 -0.000000249 0.000000454 0.000000735 12 6 -0.000000106 0.000000026 0.000000202 13 6 0.000000195 0.000000087 0.000000010 14 6 0.000000110 -0.000000101 -0.000000239 15 6 0.000000438 0.000000093 -0.000000378 16 6 -0.000000008 -0.000000170 -0.000000289 17 6 -0.000000267 -0.000000502 -0.000000409 18 6 -0.000000138 -0.000000382 -0.000000437 19 6 -0.000000350 -0.000000471 -0.000000091 20 6 -0.000000189 -0.000000419 -0.000000206 21 6 -0.000000386 -0.000000545 -0.000000309 22 6 -0.000000424 -0.000000609 -0.000000263 23 6 -0.000000298 -0.000000433 -0.000000162 24 6 -0.000000104 -0.000000257 -0.000000111 25 6 -0.000000137 -0.000000225 -0.000000233 26 6 0.000000202 0.000000321 0.000000104 27 6 0.000000344 0.000000526 0.000000188 28 6 0.000000533 0.000000640 0.000000218 29 6 0.000000456 0.000000642 0.000000272 30 6 0.000000351 0.000000440 0.000000121 31 6 0.000000272 0.000000253 0.000000070 32 1 -0.000000399 0.000000259 0.000000841 33 1 -0.000000166 0.000000271 0.000000525 34 1 0.000000052 0.000000079 0.000000025 35 1 0.000000132 -0.000000087 -0.000000278 36 1 -0.000000279 -0.000000714 -0.000000556 37 1 -0.000000466 -0.000000737 -0.000000400 38 1 -0.000000556 -0.000000770 -0.000000291 39 1 -0.000000057 -0.000000102 -0.000000069 40 1 0.000000025 -0.000000067 -0.000000166 41 1 0.000000369 0.000000518 0.000000222 42 1 0.000000582 0.000000771 0.000000281 43 1 0.000000354 0.000000415 0.000000105 44 1 -0.000000155 -0.000000034 0.000000138 45 1 -0.000000228 -0.000000125 0.000000121 46 1 0.000000402 0.000000142 -0.000000346 47 1 0.000000402 -0.000000027 -0.000000559 48 1 0.000000483 0.000000217 -0.000000333 ------------------------------------------------------------------- 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 0.000000121 RMS 0.000000024 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= -1.02D-10 DEPred=-4.05D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-9.99834303D-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= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 -0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.821628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928240 6.666792 2 9 0 -2.010739 10.807688 2.820762 3 9 0 2.349010 9.406347 -0.071952 4 8 0 1.087308 8.425768 4.448296 5 7 0 1.127539 11.186770 5.096721 6 7 0 2.119173 10.907665 5.972499 7 7 0 2.735350 12.581983 4.589402 8 7 0 -0.487350 7.382558 6.488943 9 7 0 3.761475 4.252744 11.999760 10 6 0 3.055894 11.767488 5.628251 11 6 0 1.517489 12.184086 4.282642 12 6 0 -0.104799 10.428550 5.106726 13 6 0 -0.056366 9.192570 4.169300 14 6 0 -1.346838 8.332259 4.367487 15 6 0 -1.354435 7.107848 3.441628 16 6 0 -1.471176 7.876925 5.798362 17 6 0 -2.190570 7.235624 8.031522 18 6 0 -0.870984 7.018644 7.765211 19 6 0 2.981977 4.723815 11.286252 20 6 0 0.123610 6.437373 8.684355 21 6 0 -0.112495 6.380309 10.061751 22 6 0 0.818369 5.817788 10.916924 23 6 0 2.013416 5.306426 10.402804 24 6 0 2.264332 5.366732 9.029867 25 6 0 1.324693 5.928429 8.182158 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168856 9.310344 1.952774 28 6 0 1.266855 9.753450 0.645387 29 6 0 0.295525 10.538313 0.050609 30 6 0 -0.817124 10.888809 0.804696 31 6 0 -0.912045 10.444213 2.109792 32 1 0 4.002417 11.814531 6.147858 33 1 0 0.888643 12.583474 3.500066 34 1 0 0.945317 8.005931 5.317357 35 1 0 -2.208105 8.961273 4.132530 36 1 0 -2.740516 7.011519 8.932598 37 1 0 -1.024884 6.794536 10.475508 38 1 0 0.629589 5.779383 11.983385 39 1 0 3.192206 4.971514 8.633070 40 1 0 1.514453 5.970894 7.116928 41 1 0 1.950848 8.701007 2.384537 42 1 0 0.412443 10.864227 -0.975668 43 1 0 -1.611958 11.500809 0.395487 44 1 0 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6.320126 9.538664 5.000043 5.935862 18 C 2.540901 6.332731 8.802875 4.100833 5.337435 19 C 8.190257 11.558774 12.301852 8.003241 9.138875 20 C 3.985958 7.618191 9.510001 4.777721 6.036204 21 C 4.702076 8.696950 10.858538 6.093792 7.020775 22 C 6.074454 9.922237 11.660875 6.979758 7.924413 23 C 6.760554 10.195346 11.253554 6.785582 7.969802 24 C 6.291629 9.296947 9.958352 5.633283 7.115812 25 C 4.977303 7.979777 9.015291 4.498308 6.099913 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661569 28 C 7.587673 4.072628 1.343918 4.032009 4.678482 29 C 7.827869 3.614576 2.348014 4.942613 5.155190 30 C 6.912369 2.344316 3.604249 4.792625 4.721438 31 C 5.598897 1.358205 4.058528 3.679693 3.692295 32 H 8.002603 6.945600 6.871618 4.782268 3.124724 33 H 6.827785 3.467172 4.998611 4.269090 2.134750 34 H 4.145761 4.777143 5.742488 0.975546 3.193685 35 H 2.841847 2.273530 6.216354 3.353538 4.124200 36 H 2.455346 7.231736 10.616986 6.063110 6.863565 37 H 4.426092 8.698990 11.377769 6.591627 7.270213 38 H 6.772661 10.780021 12.706000 7.999402 8.770059 39 H 7.115436 9.742407 9.805923 5.820205 7.442985 40 H 4.917235 7.367401 8.011169 3.651089 5.606809 41 H 6.571765 4.508057 2.586576 2.254010 3.769987 42 H 8.859717 4.504208 2.586969 5.985058 6.122851 43 H 7.344891 2.553704 4.504946 5.759096 5.450236 44 H 4.190047 2.293868 6.125116 3.357583 2.075242 45 H 3.523588 3.817224 6.768096 2.732918 2.039728 46 H 4.200579 4.644563 5.473268 2.609306 5.166145 47 H 3.440298 4.394062 6.573442 3.932697 5.958969 48 H 4.593687 3.479807 4.883602 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414415 6.405315 0.000000 9 N 9.127596 11.195648 7.630030 0.000000 10 C 1.317289 1.358439 5.702892 9.877517 0.000000 11 C 2.201565 1.317425 5.651709 11.291394 2.085883 12 C 2.434166 3.601575 3.366739 10.030083 3.471992 13 C 3.305457 4.411154 2.973657 10.014684 4.294753 14 C 4.606735 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928916 3.180162 10.371392 6.778243 16 C 4.701735 6.426041 1.299697 8.886656 5.971581 17 C 6.024728 8.043409 2.302628 7.750570 7.337499 18 C 5.222963 7.351336 1.381473 6.858665 6.522154 19 C 8.198806 10.327605 6.489940 1.156987 9.035031 20 C 5.596423 7.832372 2.467080 5.385032 6.807950 21 C 6.496097 8.747433 3.729608 4.825976 7.662657 22 C 7.214311 9.458682 4.874467 3.504820 8.268948 23 C 7.142316 9.340801 5.087481 2.591568 8.101138 24 C 6.330128 8.485248 4.253423 3.507516 7.291587 25 C 5.505142 7.692049 2.874886 4.829069 6.604098 26 C 4.049406 4.385666 4.434307 11.357783 4.680795 27 C 4.428625 4.484343 5.199634 11.543089 4.807037 28 C 5.516954 5.070733 6.545648 12.860897 5.664445 29 C 6.207325 5.543462 7.212754 13.939275 6.343547 30 C 5.943768 5.459937 6.686793 13.796028 6.248122 31 C 4.931894 4.901226 5.360136 12.569310 5.465817 32 H 2.097562 2.150169 6.317969 9.564697 1.080791 33 H 3.230396 2.144058 6.154369 12.243325 3.145152 34 H 3.198001 4.967331 1.952881 8.165272 4.324407 35 H 5.089131 6.144592 3.317532 10.940723 6.149936 36 H 6.896283 8.937478 3.344529 7.700273 8.193676 37 H 6.861488 9.070840 4.065392 5.629679 8.054744 38 H 8.040454 10.265504 5.831520 3.484193 9.062676 39 H 6.593021 8.630133 4.893827 3.489312 7.431876 40 H 5.103638 7.182303 2.528710 5.642977 6.180025 41 H 4.215583 4.531980 4.952703 10.747926 4.598490 42 H 7.154847 6.270294 8.285654 14.942873 7.170458 43 H 6.736187 6.136526 7.440090 14.699231 7.017249 44 H 3.260698 3.963288 4.084132 10.962288 4.120353 45 H 2.510912 4.179302 2.755024 9.206301 3.738939 46 H 5.626183 6.940562 3.005897 9.654599 6.647223 47 H 6.630825 7.919944 3.470582 10.541515 7.735750 48 H 6.094849 6.952460 4.187747 11.337949 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892661 3.919338 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231258 4.806209 4.827134 3.916586 4.667181 18 C 6.671948 4.391132 4.280203 3.673765 4.351443 19 C 10.336873 8.958724 8.936012 8.923498 9.275032 20 C 7.371750 5.364801 5.292374 4.938437 5.488200 21 C 8.350975 6.398483 6.529391 6.144783 6.774789 22 C 9.221292 7.474608 7.595047 7.342058 7.890842 23 C 9.219791 7.666253 7.631690 7.541354 7.940121 24 C 8.340878 6.828310 6.606648 6.600961 6.881524 25 C 7.374052 5.634964 5.353968 5.240915 5.571479 26 C 3.312533 2.514834 1.525451 2.537102 2.999974 27 C 3.715942 3.580502 2.535355 3.621630 3.665333 28 C 4.381830 4.716009 3.805715 4.764998 4.657181 29 C 4.702325 5.073128 4.347236 5.118541 5.097986 30 C 4.384549 4.384827 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557415 3.121952 3.619507 32 H 3.128973 4.458040 5.221407 6.626498 7.627084 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342234 2.648809 1.931196 2.502543 3.100609 35 H 4.928398 2.743329 2.164446 1.092082 2.154363 36 H 8.155253 5.767183 5.886480 4.952467 5.664032 37 H 8.594330 6.548010 6.815926 6.306835 7.048563 38 H 10.055349 8.333218 8.554549 8.271962 8.869205 39 H 8.587904 7.285917 6.949516 7.077621 7.224053 40 H 6.829125 5.151076 4.640602 4.617625 4.799064 41 H 3.990294 3.823664 2.730554 3.865592 3.818441 42 H 5.532899 6.119875 5.430001 6.168893 6.061744 43 H 5.036892 5.061328 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028497 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772170 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933113 3.762761 2.453494 2.418334 25 C 4.158846 3.753469 2.486647 3.719286 1.397793 26 C 3.869798 6.254691 5.767534 10.306992 6.776827 27 C 4.879856 7.248543 6.572462 10.556394 7.393286 28 C 6.129544 8.535117 7.920948 11.893985 8.770883 29 C 6.575780 8.987958 8.559433 12.933100 9.559750 30 C 5.868213 8.213350 7.964286 12.739833 9.098862 31 C 4.528702 6.855403 6.612108 11.493206 7.768670 32 H 6.751822 7.928914 7.026123 8.816045 7.098788 33 H 5.744781 7.656052 7.228767 11.259706 8.076923 34 H 2.467275 4.218276 3.204009 7.109710 3.804241 35 H 2.119875 4.263837 4.331059 9.801466 5.703163 36 H 3.490499 1.079167 2.204086 6.596984 2.931636 37 H 4.821456 2.743438 2.723898 4.582590 2.157506 38 H 6.860569 5.068645 4.645480 2.670945 3.401848 39 H 6.182565 5.870463 4.631785 2.673000 3.401125 40 H 3.779623 4.020351 2.684838 4.592613 2.146828 41 H 4.903423 7.154518 6.304342 9.804173 6.939059 42 H 7.639337 10.053452 9.635282 13.952127 10.629981 43 H 6.507182 8.765593 8.657464 13.625001 9.866910 44 H 3.397387 5.168263 5.019743 9.875348 6.133304 45 H 2.561054 3.946413 3.543887 8.121146 4.481842 46 H 2.769888 4.797992 4.201688 8.595278 5.103366 47 H 2.685928 4.466466 4.389508 9.436557 5.581864 48 H 3.436698 5.699851 5.407990 10.257108 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040469 9.082110 9.041508 7.941061 6.731885 27 C 8.716792 9.626877 9.388697 8.175413 7.089912 28 C 10.096960 11.008862 10.748979 9.515133 8.452044 29 C 10.847969 11.858900 11.725686 10.547441 9.403845 30 C 10.320666 11.430102 11.458561 10.375073 9.144380 31 C 8.965950 10.097709 10.184755 9.151919 7.891067 32 H 7.860142 8.297173 8.025966 7.273310 6.778995 33 H 9.085001 10.039383 10.092984 9.195248 8.148726 34 H 5.125514 6.013255 5.855761 4.742141 3.559076 35 H 6.797692 8.066538 8.396158 7.543694 6.170761 36 H 2.929148 4.245964 5.260107 5.269088 4.273426 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281463 9.077284 8.707450 7.441510 6.456908 42 H 11.925003 12.925365 12.764086 11.565582 10.443183 43 H 11.041041 12.202617 12.315036 11.278522 10.015368 44 H 7.088315 8.241857 8.554294 7.783679 6.553526 45 H 5.413202 6.510410 6.809710 6.096518 4.911466 46 H 6.457079 7.444781 7.323669 6.168462 4.938083 47 H 6.777588 7.933570 8.086915 7.122885 5.810679 48 H 7.837590 8.941643 8.944138 7.835872 6.553266 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654476 5.647898 6.481400 7.248877 7.254951 33 H 3.143348 3.631255 4.037483 4.053791 3.612000 34 H 3.201369 3.615505 4.998451 5.879950 5.637490 35 H 2.759323 4.034482 4.986287 5.041557 4.089585 36 H 7.308632 8.323804 9.604951 10.027240 9.208453 37 H 8.336693 9.153074 10.518485 11.155172 10.503848 38 H 10.057377 10.647612 12.031190 12.851076 12.375876 39 H 8.167565 8.218621 9.506680 10.631963 10.600591 40 H 5.917563 6.159533 7.499992 8.501762 8.334651 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319368 3.650639 4.732857 5.439511 5.223026 47 H 4.010415 4.727006 5.639300 5.963910 5.412875 48 H 2.673590 3.195735 3.931866 4.243826 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953890 4.925409 0.000000 35 H 2.823181 7.125532 4.807306 3.501509 0.000000 36 H 7.853495 8.734463 8.586610 5.257774 5.208229 37 H 9.127874 8.318814 9.264458 5.652937 6.806477 38 H 11.028378 9.047229 10.877935 7.035136 8.933804 39 H 9.452432 7.325271 9.465519 5.024952 8.083092 40 H 7.139320 6.424730 7.563038 2.775563 5.630846 41 H 3.363095 5.297693 4.176869 3.177366 4.518861 42 H 3.383894 8.033406 4.818171 6.932242 6.048321 43 H 2.131928 8.044216 4.130809 6.555809 4.557426 44 H 2.788377 5.156169 2.700323 3.637923 2.575057 45 H 4.093895 4.587232 3.794582 2.552577 3.023260 46 H 4.244815 7.389566 6.232601 2.674066 3.059627 47 H 4.434444 8.579520 6.846442 3.908778 2.518379 48 H 3.076380 7.890698 5.746282 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317551 0.000000 38 H 4.709891 2.457949 0.000000 39 H 6.280806 4.949933 4.294679 0.000000 40 H 4.741763 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829123 10.120252 7.382022 5.480829 42 H 11.088654 12.237554 13.922638 11.609435 9.520990 43 H 9.711315 11.140040 13.116350 11.557225 9.248361 44 H 6.064025 7.097157 9.046843 8.298490 6.114087 45 H 4.854902 5.511976 7.326733 6.668210 4.602264 46 H 5.806261 6.889199 8.469994 6.394403 4.056900 47 H 5.354064 6.961432 8.863524 7.541227 5.151385 48 H 6.693215 8.111946 9.929909 8.103410 5.716845 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948617 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491631 6.394371 6.056845 4.763875 4.403373 47 H 4.895420 6.878315 5.991853 4.922465 4.823800 48 H 3.557346 5.139904 4.555417 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939819468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000022 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3101 757. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000049 -0.000000483 -0.000000528 2 9 0.000000165 0.000000084 0.000000021 3 9 0.000000580 0.000000853 0.000000368 4 8 0.000000052 0.000000181 0.000000116 5 7 -0.000000150 0.000000191 0.000000487 6 7 -0.000000299 0.000000033 0.000000438 7 7 -0.000000361 0.000000419 0.000000789 8 7 0.000000015 -0.000000230 -0.000000071 9 7 -0.000000422 -0.000000431 -0.000000081 10 6 -0.000000376 0.000000180 0.000000772 11 6 -0.000000084 0.000000225 0.000000457 12 6 -0.000000233 -0.000000007 0.000000232 13 6 0.000000198 0.000000146 -0.000000081 14 6 0.000000143 -0.000000037 -0.000000233 15 6 0.000000480 0.000000104 -0.000000372 16 6 -0.000000025 -0.000000177 -0.000000359 17 6 -0.000000142 -0.000000659 -0.000000459 18 6 -0.000000118 -0.000000332 -0.000000336 19 6 -0.000000188 -0.000000553 0.000000019 20 6 -0.000000195 -0.000000437 -0.000000247 21 6 -0.000000373 -0.000000531 -0.000000458 22 6 -0.000000449 -0.000000565 -0.000000202 23 6 -0.000000414 -0.000000363 -0.000000248 24 6 -0.000000135 -0.000000261 -0.000000256 25 6 -0.000000267 -0.000000223 -0.000000140 26 6 0.000000184 0.000000320 0.000000100 27 6 0.000000324 0.000000506 0.000000192 28 6 0.000000532 0.000000621 0.000000236 29 6 0.000000490 0.000000666 0.000000256 30 6 0.000000349 0.000000460 0.000000124 31 6 0.000000217 0.000000233 0.000000143 32 1 -0.000000391 0.000000270 0.000000852 33 1 -0.000000135 0.000000245 0.000000558 34 1 0.000000061 0.000000065 0.000000031 35 1 0.000000133 -0.000000069 -0.000000302 36 1 -0.000000278 -0.000000721 -0.000000551 37 1 -0.000000449 -0.000000677 -0.000000386 38 1 -0.000000510 -0.000000722 -0.000000269 39 1 -0.000000070 -0.000000140 -0.000000045 40 1 0.000000009 -0.000000107 -0.000000165 41 1 0.000000354 0.000000504 0.000000194 42 1 0.000000581 0.000000778 0.000000273 43 1 0.000000363 0.000000426 0.000000104 44 1 -0.000000175 -0.000000019 0.000000125 45 1 -0.000000200 -0.000000132 0.000000119 46 1 0.000000389 0.000000152 -0.000000344 47 1 0.000000385 -0.000000027 -0.000000550 48 1 0.000000483 0.000000241 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 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 0.000000271 RMS 0.000000054 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= 3.96D-11 DEPred=-2.82D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.77686170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.11478 0.88522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 -0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 -0.00000 0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 0.00000 -0.00000 -3.13802 D108 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.542787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973907 7.928234 6.666789 2 9 0 -2.010740 10.807687 2.820763 3 9 0 2.349010 9.406353 -0.071952 4 8 0 1.087309 8.425768 4.448296 5 7 0 1.127538 11.186769 5.096723 6 7 0 2.119169 10.907665 5.972504 7 7 0 2.735349 12.581982 4.589409 8 7 0 -0.487349 7.382556 6.488941 9 7 0 3.761475 4.252749 11.999762 10 6 0 3.055891 11.767488 5.628258 11 6 0 1.517489 12.184085 4.282645 12 6 0 -0.104800 10.428548 5.106727 13 6 0 -0.056366 9.192570 4.169299 14 6 0 -1.346837 8.332257 4.367485 15 6 0 -1.354432 7.107847 3.441624 16 6 0 -1.471175 7.876922 5.798360 17 6 0 -2.190570 7.235619 8.031519 18 6 0 -0.870983 7.018642 7.765209 19 6 0 2.981977 4.723818 11.286254 20 6 0 0.123611 6.437373 8.684354 21 6 0 -0.112487 6.380326 10.061752 22 6 0 0.818377 5.817806 10.916925 23 6 0 2.013417 5.306428 10.402804 24 6 0 2.264325 5.366717 9.029865 25 6 0 1.324687 5.928413 8.182155 26 6 0 0.058720 9.653788 2.719805 27 6 0 1.168856 9.310346 1.952774 28 6 0 1.266855 9.753454 0.645387 29 6 0 0.295524 10.538317 0.050610 30 6 0 -0.817125 10.888812 0.804698 31 6 0 -0.912045 10.444214 2.109793 32 1 0 4.002413 11.814531 6.147867 33 1 0 0.888644 12.583472 3.500068 34 1 0 0.945318 8.005931 5.317356 35 1 0 -2.208104 8.961270 4.132528 36 1 0 -2.740516 7.011513 8.932595 37 1 0 -1.024871 6.794566 10.475508 38 1 0 0.629603 5.779415 11.983388 39 1 0 3.192194 4.971487 8.633067 40 1 0 1.514440 5.970865 7.116924 41 1 0 1.950849 8.701009 2.384536 42 1 0 0.412442 10.864233 -0.975667 43 1 0 -1.611959 11.500812 0.395489 44 1 0 -0.927132 11.085602 4.823357 45 1 0 -0.254335 10.104956 6.136242 46 1 0 -0.464722 6.500676 3.615407 47 1 0 -2.238558 6.494286 3.627264 48 1 0 -1.365828 7.414835 2.394499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900087 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794380 0.000000 5 N 5.468547 3.895187 5.601526 2.836407 0.000000 6 N 5.941251 5.196115 6.232352 3.089945 1.352118 7 N 7.653005 5.366711 5.653509 4.473262 2.188389 8 N 2.551933 5.244785 7.428729 2.780660 4.360982 9 N 9.344259 12.670426 13.201552 9.032713 10.132631 10 C 7.223357 5.871456 6.210236 4.053976 2.082861 11 C 6.630916 4.059553 5.231610 3.786482 1.345149 12 C 4.113045 3.000330 5.821064 2.421939 1.446947 13 C 4.043271 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701003 3.808547 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266226 17 C 1.719250 6.320125 9.538664 5.000043 5.935861 18 C 2.540900 6.332729 8.802876 4.100832 5.337433 19 C 8.190256 11.558772 12.301854 8.003241 9.138871 20 C 3.985957 7.618189 9.510002 4.777721 6.036201 21 C 4.702076 8.696943 10.858534 6.093786 7.020759 22 C 6.074454 9.922231 11.660872 6.979753 7.924399 23 C 6.760553 10.195344 11.253556 6.785582 7.969798 24 C 6.291628 9.296951 9.958359 5.633288 7.115820 25 C 4.977302 7.979782 9.015298 4.498315 6.099923 26 C 5.268116 2.371569 3.619470 2.356631 3.023597 27 C 6.426092 3.620120 2.345527 2.648916 3.661570 28 C 7.587672 4.072628 1.343918 4.032010 4.678483 29 C 7.827869 3.614576 2.348014 4.942613 5.155191 30 C 6.912369 2.344316 3.604249 4.792626 4.721438 31 C 5.598897 1.358205 4.058528 3.679693 3.692295 32 H 8.002601 6.945600 6.871624 4.782269 3.124723 33 H 6.827786 3.467174 4.998608 4.269088 2.134750 34 H 4.145761 4.777143 5.742489 0.975546 3.193684 35 H 2.841847 2.273530 6.216353 3.353538 4.124200 36 H 2.455347 7.231736 10.616987 6.063109 6.863564 37 H 4.426092 8.698977 11.377760 6.591617 7.270188 38 H 6.772661 10.780011 12.705994 7.999394 8.770039 39 H 7.115434 9.742414 9.805935 5.820215 7.443001 40 H 4.917233 7.367411 8.011181 3.651105 5.606831 41 H 6.571765 4.508056 2.586576 2.254011 3.769988 42 H 8.859716 4.504208 2.586969 5.985058 6.122852 43 H 7.344890 2.553704 4.504946 5.759096 5.450236 44 H 4.190048 2.293867 6.125116 3.357583 2.075242 45 H 3.523588 3.817222 6.768096 2.732918 2.039728 46 H 4.200579 4.644564 5.473268 2.609306 5.166145 47 H 3.440299 4.394061 6.573441 3.932697 5.958969 48 H 4.593687 3.479808 4.883600 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414412 6.405313 0.000000 9 N 9.127591 11.195642 7.630030 0.000000 10 C 1.317289 1.358439 5.702890 9.877510 0.000000 11 C 2.201565 1.317425 5.651708 11.291389 2.085883 12 C 2.434166 3.601575 3.366738 10.030081 3.471991 13 C 3.305458 4.411154 2.973656 10.014684 4.294754 14 C 4.606735 5.896919 2.478150 10.049323 5.724891 15 C 5.736713 6.928916 3.180163 10.371394 6.778243 16 C 4.701734 6.426041 1.299697 8.886656 5.971580 17 C 6.024725 8.043407 2.302629 7.750569 7.337496 18 C 5.222959 7.351333 1.381473 6.858664 6.522150 19 C 8.198801 10.327599 6.489940 1.156987 9.035024 20 C 5.596418 7.832367 2.467080 5.385032 6.807945 21 C 6.496079 8.747414 3.729606 4.825977 7.662637 22 C 7.214293 9.458664 4.874465 3.504820 8.268929 23 C 7.142311 9.340795 5.087481 2.591568 8.101132 24 C 6.330137 8.485256 4.253424 3.507516 7.291596 25 C 5.505153 7.692059 2.874888 4.829069 6.604109 26 C 4.049408 4.385667 4.434306 11.357783 4.680797 27 C 4.428629 4.484345 5.199635 11.543090 4.807040 28 C 5.516957 5.070735 6.545648 12.860899 5.664449 29 C 6.207328 5.543464 7.212754 13.939276 6.343551 30 C 5.943769 5.459939 6.686793 13.796027 6.248124 31 C 4.931895 4.901228 5.360136 12.569309 5.465819 32 H 2.097562 2.150169 6.317966 9.564689 1.080791 33 H 3.230396 2.144058 6.154368 12.243321 3.145152 34 H 3.198000 4.967330 1.952880 8.165272 4.324406 35 H 5.089131 6.144593 3.317532 10.940723 6.149936 36 H 6.896280 8.937477 3.344529 7.700271 8.193673 37 H 6.861459 9.070811 4.065388 5.629679 8.054713 38 H 8.040429 10.265478 5.831518 3.484193 9.062648 39 H 6.593041 8.630152 4.893830 3.489312 7.431896 40 H 5.103664 7.182327 2.528714 5.642978 6.180051 41 H 4.215587 4.531982 4.952703 10.747928 4.598494 42 H 7.154850 6.270297 8.285654 14.942874 7.170461 43 H 6.736188 6.136528 7.440090 14.699230 7.017251 44 H 3.260698 3.963288 4.084131 10.962286 4.120353 45 H 2.510911 4.179302 2.755023 9.206298 3.738938 46 H 5.626184 6.940563 3.005898 9.654601 6.647224 47 H 6.630826 7.919944 3.470584 10.541519 7.735750 48 H 6.094849 6.952460 4.187747 11.337950 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382164 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975926 2.527143 1.506716 2.481795 17 C 7.231257 4.806209 4.827134 3.916586 4.667181 18 C 6.671946 4.391131 4.280202 3.673765 4.351444 19 C 10.336868 8.958722 8.936012 8.923498 9.275033 20 C 7.371746 5.364799 5.292374 4.938437 5.488202 21 C 8.350959 6.398472 6.529384 6.144781 6.774791 22 C 9.221277 7.474598 7.595042 7.342056 7.890845 23 C 9.219786 7.666251 7.631689 7.541354 7.940122 24 C 8.340886 6.828317 6.606653 6.600963 6.881524 25 C 7.374062 5.634972 5.353974 5.240918 5.571479 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715942 3.580502 2.535355 3.621629 3.665332 28 C 4.381830 4.716009 3.805715 4.764998 4.657181 29 C 4.702326 5.073127 4.347236 5.118541 5.097986 30 C 4.384549 4.384826 3.844026 4.417015 4.640881 31 C 3.694737 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583174 4.880842 5.917540 34 H 4.342233 2.648809 1.931196 2.502543 3.100609 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155253 5.767183 5.886480 4.952467 5.664032 37 H 8.594304 6.547990 6.815915 6.306830 7.048566 38 H 10.055327 8.333203 8.554541 8.271959 8.869209 39 H 8.587921 7.285929 6.949525 7.077625 7.224051 40 H 6.829147 5.151094 4.640615 4.617629 4.799061 41 H 3.990294 3.823664 2.730554 3.865591 3.818440 42 H 5.532900 6.119875 5.430001 6.168892 6.061744 43 H 5.036893 5.061328 4.689296 5.087905 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056030 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753467 2.486646 3.719286 1.397793 26 C 3.869798 6.254690 5.767534 10.306992 6.776827 27 C 4.879856 7.248543 6.572462 10.556396 7.393286 28 C 6.129544 8.535117 7.920948 11.893987 8.770883 29 C 6.575779 8.987957 8.559433 12.933101 9.559750 30 C 5.868213 8.213350 7.964285 12.739832 9.098861 31 C 4.528702 6.855403 6.612107 11.493205 7.768669 32 H 6.751821 7.928910 7.026118 8.816037 7.098782 33 H 5.744781 7.656052 7.228766 11.259702 8.076920 34 H 2.467275 4.218276 3.204009 7.109710 3.804241 35 H 2.119875 4.263837 4.331058 9.801466 5.703163 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821452 2.743441 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779625 4.020347 2.684838 4.592614 2.146828 41 H 4.903423 7.154518 6.304343 9.804175 6.939060 42 H 7.639337 10.053452 9.635282 13.952128 10.629982 43 H 6.507181 8.765592 8.657463 13.625001 9.866909 44 H 3.397388 5.168264 5.019743 9.875346 6.133302 45 H 2.561054 3.946413 3.543885 8.121144 4.481839 46 H 2.769888 4.797993 4.201689 8.595280 5.103367 47 H 2.685929 4.466468 4.389510 9.436560 5.581867 48 H 3.436698 5.699852 5.407991 10.257109 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082104 9.041507 7.941066 6.731891 27 C 8.716787 9.626873 9.388698 8.175420 7.089919 28 C 10.096955 11.008858 10.748981 9.515140 8.452051 29 C 10.847964 11.858895 11.725687 10.547447 9.403851 30 C 10.320659 11.430097 11.458561 10.375078 9.144386 31 C 8.965943 10.097703 10.184754 9.151924 7.891072 32 H 7.860120 8.297151 8.025958 7.273319 6.779006 33 H 9.084987 10.039370 10.092980 9.195255 8.148735 34 H 5.125508 6.013250 5.855761 4.742147 3.559083 35 H 6.797689 8.066536 8.396158 7.543696 6.170763 36 H 2.929151 4.245965 5.260105 5.269084 4.273422 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281459 9.077281 8.707452 7.441517 6.456915 42 H 11.924998 12.925361 12.764087 11.565588 10.443190 43 H 11.041034 12.202611 12.315035 11.278526 10.015373 44 H 7.088304 8.241848 8.554292 7.783686 6.553535 45 H 5.413189 6.510399 6.809708 6.096525 4.911474 46 H 6.457082 7.444785 7.323671 6.168461 4.938082 47 H 6.777595 7.933577 8.086918 7.122884 5.810677 48 H 7.837591 8.941645 8.944139 7.835872 6.553265 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647902 6.481405 7.248882 7.254954 33 H 3.143347 3.631252 4.037480 4.053789 3.612000 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308632 8.323804 9.604951 10.027240 9.208452 37 H 8.336681 9.153064 10.518475 11.155161 10.503837 38 H 10.057368 10.647605 12.031183 12.851068 12.375867 39 H 8.167574 8.218632 9.506691 10.631973 10.600601 40 H 5.917576 6.159546 7.500005 8.501774 8.334662 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957168 4.024978 45 H 3.460288 4.489797 5.708508 6.125770 5.418166 46 H 3.319369 3.650639 4.732858 5.439513 5.223027 47 H 4.010415 4.727005 5.639299 5.963909 5.412874 48 H 2.673589 3.195732 3.931864 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122783 4.159046 0.000000 34 H 4.436608 4.953889 4.925407 0.000000 35 H 2.823181 7.125533 4.807308 3.501509 0.000000 36 H 7.853494 8.734459 8.586611 5.257774 5.208230 37 H 9.127862 8.318780 9.264434 5.652927 6.806471 38 H 11.028369 9.047198 10.877915 7.035129 8.933801 39 H 9.452440 7.325293 9.465534 5.024962 8.083096 40 H 7.139331 6.424758 7.563058 2.775579 5.630851 41 H 3.363095 5.297698 4.176866 3.177367 4.518861 42 H 3.383894 8.033411 4.818169 6.932242 6.048321 43 H 2.131928 8.044219 4.130809 6.555809 4.557425 44 H 2.788376 5.156169 2.700324 3.637923 2.575058 45 H 4.093894 4.587231 3.794583 2.552577 3.023260 46 H 4.244816 7.389567 6.232600 2.674067 3.059627 47 H 4.434443 8.579520 6.846441 3.908778 2.518378 48 H 3.076380 7.890698 5.746281 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317560 0.000000 38 H 4.709894 2.457950 0.000000 39 H 6.280801 4.949933 4.294679 0.000000 40 H 4.741757 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829115 10.120246 7.382033 5.480843 42 H 11.088654 12.237543 13.922631 11.609446 9.521002 43 H 9.711314 11.140028 13.116341 11.557234 9.248371 44 H 6.064025 7.097138 9.046828 8.298502 6.114103 45 H 4.854902 5.511954 7.326717 6.668223 4.602283 46 H 5.806262 6.889203 8.469998 6.394401 4.056895 47 H 5.354066 6.961441 8.863532 7.541224 5.151378 48 H 6.693216 8.111948 9.929912 8.103410 5.716843 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955849 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771437 0.000000 46 H 3.491631 6.394373 6.056846 4.763876 4.403373 47 H 4.895419 6.878314 5.991853 4.922465 4.823800 48 H 3.557343 5.139903 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4940176590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2963 2786. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000080 -0.000000442 -0.000000503 2 9 0.000000131 0.000000086 -0.000000018 3 9 0.000000602 0.000000850 0.000000357 4 8 0.000000113 0.000000195 0.000000089 5 7 -0.000000251 0.000000238 0.000000507 6 7 -0.000000228 -0.000000008 0.000000388 7 7 -0.000000344 0.000000397 0.000000823 8 7 -0.000000053 -0.000000258 -0.000000193 9 7 -0.000000396 -0.000000483 -0.000000070 10 6 -0.000000328 0.000000244 0.000000784 11 6 -0.000000143 0.000000143 0.000000455 12 6 -0.000000175 0.000000017 0.000000199 13 6 0.000000125 0.000000136 0.000000001 14 6 0.000000163 -0.000000019 -0.000000228 15 6 0.000000402 0.000000088 -0.000000377 16 6 0.000000000 -0.000000199 -0.000000318 17 6 -0.000000152 -0.000000556 -0.000000473 18 6 -0.000000118 -0.000000382 -0.000000307 19 6 -0.000000393 -0.000000406 -0.000000151 20 6 -0.000000196 -0.000000406 -0.000000300 21 6 -0.000000362 -0.000000630 -0.000000340 22 6 -0.000000409 -0.000000658 -0.000000277 23 6 -0.000000326 -0.000000428 -0.000000192 24 6 -0.000000152 -0.000000206 -0.000000109 25 6 -0.000000106 -0.000000192 -0.000000141 26 6 0.000000226 0.000000307 0.000000087 27 6 0.000000355 0.000000500 0.000000204 28 6 0.000000496 0.000000649 0.000000268 29 6 0.000000484 0.000000644 0.000000228 30 6 0.000000346 0.000000441 0.000000146 31 6 0.000000227 0.000000274 0.000000103 32 1 -0.000000384 0.000000268 0.000000851 33 1 -0.000000127 0.000000272 0.000000566 34 1 0.000000072 0.000000069 0.000000016 35 1 0.000000125 -0.000000072 -0.000000276 36 1 -0.000000287 -0.000000697 -0.000000549 37 1 -0.000000484 -0.000000740 -0.000000376 38 1 -0.000000563 -0.000000782 -0.000000302 39 1 -0.000000059 -0.000000072 -0.000000053 40 1 0.000000047 -0.000000048 -0.000000152 41 1 0.000000362 0.000000524 0.000000215 42 1 0.000000578 0.000000770 0.000000281 43 1 0.000000347 0.000000414 0.000000109 44 1 -0.000000172 -0.000000043 0.000000139 45 1 -0.000000227 -0.000000136 0.000000120 46 1 0.000000415 0.000000148 -0.000000340 47 1 0.000000413 -0.000000025 -0.000000556 48 1 0.000000485 0.000000210 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 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 0.000000234 RMS 0.000000048 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= -3.64D-12 DEPred=-1.54D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.27946623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53943 0.46057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 -0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 -0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 -0.00000 0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 -0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 0.00000 -0.00000 0.00000 2.64307 R34 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R37 2.64153 -0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 -0.00000 -0.00000 1.86849 A3 1.90967 0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 0.00000 0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 -0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20812 0.00000 -0.00000 -0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90164 0.00000 -0.00000 0.00000 0.00000 1.90164 A17 1.85362 0.00000 0.00000 -0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89772 -0.00000 -0.00000 0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 0.00000 1.91783 A22 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86743 0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A27 1.94605 -0.00000 0.00000 -0.00000 -0.00000 1.94605 A28 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A31 1.90260 0.00000 0.00000 -0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 0.00000 -0.00000 -0.00000 -0.00000 1.92172 A34 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A35 1.93308 -0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 -0.00000 0.00000 -0.00000 -0.00000 1.98297 A40 2.13821 -0.00000 -0.00000 -0.00000 -0.00000 2.13821 A41 2.16166 0.00000 -0.00000 0.00000 0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 0.00000 2.08595 A47 2.20690 -0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 -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 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.073988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973912 7.928224 6.666785 2 9 0 -2.010738 10.807694 2.820767 3 9 0 2.349005 9.406348 -0.071955 4 8 0 1.087307 8.425764 4.448293 5 7 0 1.127542 11.186764 5.096725 6 7 0 2.119174 10.907655 5.972504 7 7 0 2.735358 12.581971 4.589409 8 7 0 -0.487351 7.382558 6.488941 9 7 0 3.761481 4.252767 11.999766 10 6 0 3.055898 11.767476 5.628258 11 6 0 1.517497 12.184077 4.282645 12 6 0 -0.104798 10.428546 5.106728 13 6 0 -0.056367 9.192569 4.169299 14 6 0 -1.346840 8.332259 4.367485 15 6 0 -1.354439 7.107850 3.441622 16 6 0 -1.471178 7.876921 5.798359 17 6 0 -2.190574 7.235610 8.031515 18 6 0 -0.870986 7.018638 7.765207 19 6 0 2.981981 4.723832 11.286256 20 6 0 0.123610 6.437373 8.684353 21 6 0 -0.112494 6.380315 10.061750 22 6 0 0.818372 5.817800 10.916924 23 6 0 2.013419 5.306437 10.402806 24 6 0 2.264333 5.366737 9.029868 25 6 0 1.324693 5.928429 8.182157 26 6 0 0.058719 9.653789 2.719805 27 6 0 1.168852 9.310343 1.952772 28 6 0 1.266852 9.753452 0.645386 29 6 0 0.295523 10.538320 0.050611 30 6 0 -0.817124 10.888817 0.804700 31 6 0 -0.912045 10.444218 2.109795 32 1 0 4.002420 11.814517 6.147867 33 1 0 0.888654 12.583466 3.500068 34 1 0 0.945317 8.005928 5.317354 35 1 0 -2.208106 8.961274 4.132530 36 1 0 -2.740520 7.011499 8.932590 37 1 0 -1.024884 6.794544 10.475505 38 1 0 0.629593 5.779401 11.983386 39 1 0 3.192208 4.971519 8.633073 40 1 0 1.514451 5.970889 7.116927 41 1 0 1.950844 8.701003 2.384533 42 1 0 0.412440 10.864236 -0.975666 43 1 0 -1.611958 11.500820 0.395493 44 1 0 -0.927128 11.085603 4.823360 45 1 0 -0.254332 10.104953 6.136243 46 1 0 -0.464729 6.500678 3.615403 47 1 0 -2.238565 6.494290 3.627263 48 1 0 -1.365836 7.414839 2.394497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900092 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654325 4.233239 4.794380 0.000000 5 N 5.468555 3.895186 5.601527 2.836407 0.000000 6 N 5.941259 5.196114 6.232354 3.089944 1.352118 7 N 7.653013 5.366710 5.653509 4.473259 2.188389 8 N 2.551933 5.244784 7.428728 2.780660 4.360978 9 N 9.344259 12.670422 13.201551 9.032710 10.132617 10 C 7.223365 5.871455 6.210238 4.053975 2.082861 11 C 6.630925 4.059552 5.231609 3.786479 1.345149 12 C 4.113053 3.000329 5.821065 2.421939 1.446947 13 C 4.043274 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437282 3.847409 15 C 3.700997 3.808548 5.598555 2.951678 5.053428 16 C 1.736377 4.212672 7.168928 2.944443 4.266227 17 C 1.719250 6.320128 9.538664 5.000045 5.935866 18 C 2.540901 6.332729 8.802875 4.100833 5.337432 19 C 8.190257 11.558768 12.301853 8.003239 9.138858 20 C 3.985958 7.618188 9.510002 4.777720 6.036196 21 C 4.702076 8.696944 10.858537 6.093790 7.020762 22 C 6.074454 9.922230 11.660875 6.979756 7.924398 23 C 6.760554 10.195341 11.253555 6.785580 7.969788 24 C 6.291629 9.296945 9.958355 5.633282 7.115801 25 C 4.977302 7.979776 9.015294 4.498308 6.099906 26 C 5.268118 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648916 3.661571 28 C 7.587673 4.072628 1.343918 4.032009 4.678484 29 C 7.827870 3.614576 2.348014 4.942613 5.155191 30 C 6.912371 2.344316 3.604249 4.792625 4.721438 31 C 5.598900 1.358205 4.058528 3.679693 3.692295 32 H 8.002609 6.945600 6.871627 4.782268 3.124724 33 H 6.827795 3.467173 4.998605 4.269085 2.134750 34 H 4.145763 4.777143 5.742489 0.975546 3.193681 35 H 2.841848 2.273531 6.216353 3.353538 4.124200 36 H 2.455346 7.231739 10.616986 6.063111 6.863570 37 H 4.426092 8.698982 11.377766 6.591624 7.270200 38 H 6.772661 10.780012 12.705998 7.999398 8.770042 39 H 7.115435 9.742406 9.805928 5.820206 7.442974 40 H 4.917234 7.367403 8.011173 3.651092 5.606806 41 H 6.571765 4.508056 2.586576 2.254010 3.769989 42 H 8.859717 4.504208 2.586969 5.985058 6.122852 43 H 7.344893 2.553704 4.504946 5.759096 5.450236 44 H 4.190057 2.293866 6.125116 3.357583 2.075242 45 H 3.523597 3.817222 6.768097 2.732919 2.039728 46 H 4.200574 4.644564 5.473265 2.609306 5.166144 47 H 3.440290 4.394063 6.573438 3.932697 5.958968 48 H 4.593682 3.479808 4.883599 3.355288 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414407 6.405309 0.000000 9 N 9.127574 11.195623 7.630030 0.000000 10 C 1.317289 1.358439 5.702885 9.877490 0.000000 11 C 2.201565 1.317425 5.651703 11.291373 2.085883 12 C 2.434166 3.601575 3.366735 10.030072 3.471991 13 C 3.305457 4.411153 2.973655 10.014680 4.294753 14 C 4.606735 5.896918 2.478150 10.049324 5.724890 15 C 5.736712 6.928915 3.180166 10.371401 6.778242 16 C 4.701734 6.426041 1.299697 8.886656 5.971580 17 C 6.024730 8.043413 2.302628 7.750569 7.337501 18 C 5.222958 7.351332 1.381473 6.858664 6.522149 19 C 8.198785 10.327582 6.489940 1.156987 9.035006 20 C 5.596412 7.832361 2.467080 5.385032 6.807939 21 C 6.496082 8.747417 3.729607 4.825977 7.662640 22 C 7.214292 9.458663 4.874466 3.504820 8.268927 23 C 7.142297 9.340780 5.087481 2.591568 8.101117 24 C 6.330113 8.485232 4.253424 3.507516 7.291570 25 C 5.505131 7.692038 2.874887 4.829069 6.604086 26 C 4.049408 4.385666 4.434306 11.357779 4.680797 27 C 4.428630 4.484345 5.199634 11.543088 4.807041 28 C 5.516958 5.070735 6.545648 12.860897 5.664450 29 C 6.207328 5.543464 7.212754 13.939273 6.343551 30 C 5.943769 5.459938 6.686793 13.796024 6.248124 31 C 4.931894 4.901227 5.360135 12.569305 5.465818 32 H 2.097562 2.150169 6.317961 9.564666 1.080791 33 H 3.230396 2.144058 6.154364 12.243307 3.145152 34 H 3.197997 4.967326 1.952880 8.165269 4.324403 35 H 5.089131 6.144593 3.317531 10.940722 6.149936 36 H 6.896286 8.937484 3.344529 7.700272 8.193680 37 H 6.861472 9.070825 4.065390 5.629679 8.054727 38 H 8.040433 10.265482 5.831518 3.484193 9.062652 39 H 6.593007 8.630117 4.893829 3.489312 7.431859 40 H 5.103632 7.182296 2.528713 5.642978 6.180018 41 H 4.215589 4.531982 4.952702 10.747927 4.598495 42 H 7.154850 6.270296 8.285654 14.942872 7.170462 43 H 6.736188 6.136527 7.440089 14.699226 7.017251 44 H 3.260698 3.963288 4.084129 10.962276 4.120353 45 H 2.510911 4.179302 2.755019 9.206288 3.738938 46 H 5.626182 6.940560 3.005902 9.654610 6.647222 47 H 6.630825 7.919943 3.470587 10.541527 7.735749 48 H 6.094849 6.952459 4.187750 11.337957 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975927 2.527143 1.506716 2.481795 17 C 7.231262 4.806213 4.827136 3.916586 4.667179 18 C 6.671945 4.391131 4.280202 3.673766 4.351445 19 C 10.336854 8.958713 8.936008 8.923499 9.275040 20 C 7.371741 5.364796 5.292372 4.938438 5.488205 21 C 8.350963 6.398474 6.529387 6.144782 6.774793 22 C 9.221276 7.474597 7.595043 7.342057 7.890848 23 C 9.219775 7.666243 7.631686 7.541355 7.940128 24 C 8.340865 6.828304 6.606646 6.600963 6.881532 25 C 7.374043 5.634960 5.353968 5.240917 5.571486 26 C 3.312531 2.514834 1.525451 2.537102 2.999973 27 C 3.715940 3.580503 2.535355 3.621629 3.665331 28 C 4.381828 4.716010 3.805715 4.764997 4.657179 29 C 4.702324 5.073127 4.347236 5.118541 5.097985 30 C 4.384548 4.384826 3.844026 4.417015 4.640881 31 C 3.694735 3.103788 2.557414 3.121952 3.619506 32 H 3.128973 4.458040 5.221408 6.626497 7.627084 33 H 1.080455 2.865655 3.583172 4.880841 5.917538 34 H 4.342228 2.648808 1.931196 2.502544 3.100611 35 H 4.928399 2.743329 2.164446 1.092082 2.154363 36 H 8.155260 5.767188 5.886482 4.952467 5.664029 37 H 8.594317 6.547999 6.815921 6.306832 7.048565 38 H 10.055331 8.333206 8.554544 8.271960 8.869211 39 H 8.587891 7.285911 6.949516 7.077624 7.224061 40 H 6.829120 5.151076 4.640604 4.617628 4.799071 41 H 3.990292 3.823665 2.730554 3.865590 3.818438 42 H 5.532898 6.119875 5.430001 6.168892 6.061743 43 H 5.036892 5.061327 4.689296 5.087906 5.351953 44 H 2.734083 1.090068 2.183941 2.822212 4.232530 45 H 3.301207 1.089483 2.177269 2.732128 4.177779 46 H 6.056027 4.216842 2.778459 2.167588 1.091073 47 H 6.849176 4.713826 3.512335 2.172839 1.092061 48 H 5.884246 4.246039 2.832835 2.175937 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028498 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197912 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767534 10.306989 6.776826 27 C 4.879856 7.248543 6.572462 10.556394 7.393286 28 C 6.129544 8.535117 7.920948 11.893985 8.770883 29 C 6.575779 8.987958 8.559433 12.933099 9.559750 30 C 5.868213 8.213351 7.964285 12.739830 9.098860 31 C 4.528703 6.855404 6.612108 11.493202 7.768668 32 H 6.751821 7.928915 7.026117 8.816016 7.098775 33 H 5.744781 7.656058 7.228765 11.259689 8.076916 34 H 2.467276 4.218278 3.204010 7.109708 3.804241 35 H 2.119875 4.263837 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596984 2.931635 37 H 4.821453 2.743440 2.723897 4.582590 2.157506 38 H 6.860568 5.068646 4.645480 2.670945 3.401848 39 H 6.182566 5.870461 4.631784 2.673000 3.401125 40 H 3.779624 4.020349 2.684838 4.592613 2.146828 41 H 4.903422 7.154518 6.304342 9.804174 6.939059 42 H 7.639337 10.053453 9.635282 13.952126 10.629981 43 H 6.507182 8.765594 8.657463 13.624997 9.866909 44 H 3.397389 5.168269 5.019743 9.875337 6.133299 45 H 2.561055 3.946418 3.543885 8.121134 4.481835 46 H 2.769888 4.797991 4.201691 8.595289 5.103372 47 H 2.685928 4.466463 4.389510 9.436568 5.581871 48 H 3.436698 5.699850 5.407992 10.257116 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408853 2.783442 2.406760 1.384570 0.000000 26 C 8.040466 9.082106 9.041505 7.941061 6.731886 27 C 8.716790 9.626875 9.388696 8.175414 7.089913 28 C 10.096958 11.008860 10.748979 9.515135 8.452046 29 C 10.847966 11.858897 11.725685 10.547443 9.403847 30 C 10.320661 11.430098 11.458559 10.375073 9.144381 31 C 8.965945 10.097703 10.184751 9.151918 7.891067 32 H 7.860123 8.297149 8.025941 7.273290 6.778982 33 H 9.084990 10.039369 10.092970 9.195236 8.148719 34 H 5.125511 6.013252 5.855759 4.742140 3.559077 35 H 6.797689 8.066536 8.396157 7.543695 6.170762 36 H 2.929150 4.245965 5.260106 5.269086 4.273424 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281462 9.077283 8.707451 7.441512 6.456910 42 H 11.925000 12.925362 12.764085 11.565583 10.443185 43 H 11.041036 12.202611 12.315033 11.278521 10.015368 44 H 7.088306 8.241847 8.554285 7.783673 6.553523 45 H 5.413192 6.510398 6.809700 6.096510 4.911460 46 H 6.457085 7.444789 7.323679 6.168472 4.938092 47 H 6.777595 7.933579 8.086925 7.122894 5.810687 48 H 7.837593 8.941648 8.944145 7.835879 6.553272 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647904 6.481406 7.248883 7.254955 33 H 3.143344 3.631249 4.037477 4.053786 3.611997 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034481 4.986286 5.041556 4.089584 36 H 7.308633 8.323805 9.604951 10.027241 9.208454 37 H 8.336687 9.153070 10.518480 11.155166 10.503842 38 H 10.057371 10.647609 12.031187 12.851071 12.375870 39 H 8.167566 8.218624 9.506683 10.631966 10.600593 40 H 5.917566 6.159537 7.499996 8.501767 8.334655 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024978 45 H 3.460288 4.489798 5.708508 6.125770 5.418166 46 H 3.319367 3.650636 4.732855 5.439510 5.223025 47 H 4.010414 4.727004 5.639297 5.963909 5.412875 48 H 2.673589 3.195732 3.931863 4.243824 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122781 4.159046 0.000000 34 H 4.436608 4.953886 4.925403 0.000000 35 H 2.823181 7.125532 4.807307 3.501509 0.000000 36 H 7.853496 8.734466 8.586618 5.257776 5.208230 37 H 9.127867 8.318795 9.264446 5.652933 6.806472 38 H 11.028372 9.047203 10.877919 7.035133 8.933801 39 H 9.452432 7.325252 9.465508 5.024952 8.083094 40 H 7.139323 6.424722 7.563033 2.775565 5.630849 41 H 3.363095 5.297700 4.176863 3.177367 4.518860 42 H 3.383894 8.033412 4.818166 6.932242 6.048321 43 H 2.131928 8.044218 4.130806 6.555809 4.557426 44 H 2.788375 5.156169 2.700326 3.637922 2.575058 45 H 4.093894 4.587231 3.794583 2.552575 3.023259 46 H 4.244815 7.389566 6.232596 2.674069 3.059627 47 H 4.434444 8.579520 6.846440 3.908780 2.518378 48 H 3.076380 7.890699 5.746278 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317556 0.000000 38 H 4.709893 2.457949 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741760 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829121 10.120250 7.382025 5.480832 42 H 11.088654 12.237549 13.922634 11.609439 9.520994 43 H 9.711316 11.140032 13.116343 11.557227 9.248365 44 H 6.064032 7.097146 9.046831 8.298485 6.114087 45 H 4.854909 5.511964 7.326719 6.668204 4.602263 46 H 5.806259 6.889204 8.470002 6.394413 4.056908 47 H 5.354060 6.961437 8.863532 7.541237 5.151393 48 H 6.693213 8.111948 9.929914 8.103419 5.716852 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955849 4.499711 0.000000 45 H 4.572659 7.183337 6.061996 1.771437 0.000000 46 H 3.491628 6.394370 6.056845 4.763875 4.403374 47 H 4.895417 6.878314 5.991853 4.922465 4.823800 48 H 3.557342 5.139902 4.555417 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942236590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000001 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000021 -0.000000428 -0.000000472 2 9 0.000000107 0.000000077 -0.000000008 3 9 0.000000577 0.000000873 0.000000387 4 8 0.000000069 0.000000213 0.000000094 5 7 -0.000000063 -0.000000086 0.000000288 6 7 -0.000000408 0.000000224 0.000000600 7 7 -0.000000303 0.000000308 0.000000723 8 7 0.000000042 -0.000000255 -0.000000211 9 7 -0.000000427 -0.000000466 -0.000000103 10 6 -0.000000325 0.000000172 0.000000680 11 6 -0.000000173 0.000000478 0.000000708 12 6 -0.000000150 -0.000000024 0.000000190 13 6 0.000000197 0.000000097 0.000000004 14 6 0.000000101 -0.000000115 -0.000000241 15 6 0.000000444 0.000000081 -0.000000397 16 6 -0.000000047 -0.000000164 -0.000000328 17 6 -0.000000215 -0.000000511 -0.000000402 18 6 -0.000000161 -0.000000381 -0.000000404 19 6 -0.000000296 -0.000000488 -0.000000046 20 6 -0.000000190 -0.000000411 -0.000000235 21 6 -0.000000360 -0.000000523 -0.000000342 22 6 -0.000000427 -0.000000579 -0.000000227 23 6 -0.000000363 -0.000000404 -0.000000210 24 6 -0.000000121 -0.000000285 -0.000000175 25 6 -0.000000159 -0.000000248 -0.000000184 26 6 0.000000204 0.000000318 0.000000100 27 6 0.000000346 0.000000537 0.000000192 28 6 0.000000542 0.000000637 0.000000215 29 6 0.000000453 0.000000644 0.000000274 30 6 0.000000348 0.000000433 0.000000112 31 6 0.000000254 0.000000257 0.000000089 32 1 -0.000000403 0.000000264 0.000000846 33 1 -0.000000152 0.000000259 0.000000552 34 1 0.000000050 0.000000078 0.000000027 35 1 0.000000134 -0.000000090 -0.000000273 36 1 -0.000000282 -0.000000701 -0.000000551 37 1 -0.000000448 -0.000000689 -0.000000386 38 1 -0.000000528 -0.000000733 -0.000000287 39 1 -0.000000078 -0.000000150 -0.000000061 40 1 0.000000014 -0.000000105 -0.000000173 41 1 0.000000376 0.000000526 0.000000222 42 1 0.000000581 0.000000771 0.000000280 43 1 0.000000352 0.000000405 0.000000101 44 1 -0.000000150 -0.000000028 0.000000138 45 1 -0.000000221 -0.000000128 0.000000123 46 1 0.000000398 0.000000145 -0.000000344 47 1 0.000000402 -0.000000023 -0.000000557 48 1 0.000000482 0.000000218 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 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 0.000000351 RMS 0.000000066 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= -3.27D-11 DEPred=-9.07D-12 R= 3.61D+00 Trust test= 3.61D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.27457700D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48777 0.51223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65493 R6 1.84352 0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 -0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88269 0.00000 0.00000 -0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.801795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973902 7.928250 6.666796 2 9 0 -2.010742 10.807681 2.820759 3 9 0 2.349015 9.406353 -0.071950 4 8 0 1.087312 8.425772 4.448299 5 7 0 1.127534 11.186777 5.096719 6 7 0 2.119168 10.907676 5.972498 7 7 0 2.735340 12.581996 4.589402 8 7 0 -0.487348 7.382557 6.488943 9 7 0 3.761467 4.252723 11.999757 10 6 0 3.055887 11.767502 5.628250 11 6 0 1.517481 12.184095 4.282640 12 6 0 -0.104801 10.428553 5.106725 13 6 0 -0.056365 9.192572 4.169300 14 6 0 -1.346834 8.332258 4.367487 15 6 0 -1.354427 7.107845 3.441630 16 6 0 -1.471172 7.876927 5.798363 17 6 0 -2.190566 7.235634 8.031526 18 6 0 -0.870981 7.018647 7.765213 19 6 0 2.981971 4.723798 11.286250 20 6 0 0.123612 6.437373 8.684356 21 6 0 -0.112487 6.380321 10.061754 22 6 0 0.818375 5.817795 10.916926 23 6 0 2.013413 5.306415 10.402803 24 6 0 2.264323 5.366709 9.029864 25 6 0 1.324686 5.928412 8.182156 26 6 0 0.058722 9.653788 2.719805 27 6 0 1.168859 9.310347 1.952775 28 6 0 1.266858 9.753452 0.645388 29 6 0 0.295525 10.538311 0.050608 30 6 0 -0.817126 10.888803 0.804694 31 6 0 -0.912046 10.444209 2.109790 32 1 0 4.002409 11.814549 6.147858 33 1 0 0.888633 12.583479 3.500064 34 1 0 0.945320 8.005935 5.317359 35 1 0 -2.208102 8.961268 4.132528 36 1 0 -2.740510 7.011533 8.932603 37 1 0 -1.024870 6.794561 10.475512 38 1 0 0.629599 5.779399 11.983388 39 1 0 3.192190 4.971479 8.633065 40 1 0 1.514441 5.970868 7.116925 41 1 0 1.950854 8.701013 2.384540 42 1 0 0.412443 10.864223 -0.975670 43 1 0 -1.611962 11.500800 0.395483 44 1 0 -0.927135 11.085604 4.823354 45 1 0 -0.254335 10.104962 6.136241 46 1 0 -0.464715 6.500676 3.615415 47 1 0 -2.238552 6.494283 3.627271 48 1 0 -1.365822 7.414830 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654322 4.233239 4.794380 0.000000 5 N 5.468538 3.895187 5.601523 2.836408 0.000000 6 N 5.941245 5.196115 6.232347 3.089944 1.352118 7 N 7.652996 5.366710 5.653508 4.473265 2.188389 8 N 2.551933 5.244786 7.428730 2.780662 4.360988 9 N 9.344259 12.670433 13.201554 9.032717 10.132652 10 C 7.223350 5.871456 6.210232 4.053978 2.082861 11 C 6.630907 4.059553 5.231611 3.786486 1.345149 12 C 4.113037 3.000331 5.821063 2.421939 1.446947 13 C 4.043268 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875507 2.437282 3.847409 15 C 3.701008 3.808546 5.598559 2.951678 5.053428 16 C 1.736377 4.212669 7.168929 2.944443 4.266226 17 C 1.719250 6.320122 9.538665 5.000042 5.935857 18 C 2.540900 6.332729 8.802876 4.100833 5.337436 19 C 8.190256 11.558778 12.301856 8.003245 9.138891 20 C 3.985957 7.618191 9.510003 4.777722 6.036211 21 C 4.702076 8.696948 10.858536 6.093789 7.020772 22 C 6.074454 9.922237 11.660874 6.979757 7.924415 23 C 6.760553 10.195349 11.253558 6.785586 7.969815 24 C 6.291628 9.296953 9.958359 5.633291 7.115835 25 C 4.977302 7.979783 9.015297 4.498316 6.099934 26 C 5.268114 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648916 3.661568 28 C 7.587672 4.072628 1.343918 4.032010 4.678481 29 C 7.827867 3.614576 2.348014 4.942613 5.155190 30 C 6.912365 2.344316 3.604249 4.792626 4.721438 31 C 5.598893 1.358205 4.058528 3.679693 3.692295 32 H 8.002595 6.945600 6.871618 4.782270 3.124723 33 H 6.827776 3.467173 4.998613 4.269092 2.134750 34 H 4.145759 4.777143 5.742489 0.975546 3.193687 35 H 2.841846 2.273528 6.216354 3.353538 4.124200 36 H 2.455347 7.231732 10.616987 6.063108 6.863559 37 H 4.426092 8.698983 11.377763 6.591620 7.270200 38 H 6.772661 10.780019 12.705997 7.999398 8.770056 39 H 7.115434 9.742416 9.805934 5.820217 7.443015 40 H 4.917233 7.367409 8.011179 3.651104 5.606838 41 H 6.571765 4.508056 2.586576 2.254011 3.769985 42 H 8.859714 4.504208 2.586969 5.985059 6.122851 43 H 7.344886 2.553704 4.504946 5.759096 5.450236 44 H 4.190037 2.293868 6.125115 3.357583 2.075242 45 H 3.523578 3.817224 6.768095 2.732918 2.039728 46 H 4.200584 4.644563 5.473271 2.609306 5.166145 47 H 3.440307 4.394059 6.573443 3.932697 5.958969 48 H 4.593691 3.479807 4.883602 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405321 0.000000 9 N 9.127618 11.195673 7.630030 0.000000 10 C 1.317288 1.358439 5.702898 9.877543 0.000000 11 C 2.201565 1.317425 5.651714 11.291414 2.085883 12 C 2.434166 3.601575 3.366743 10.030095 3.471991 13 C 3.305457 4.411156 2.973659 10.014689 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724892 15 C 5.736713 6.928918 3.180159 10.371385 6.778243 16 C 4.701735 6.426041 1.299698 8.886656 5.971581 17 C 6.024723 8.043404 2.302628 7.750569 7.337494 18 C 5.222965 7.351338 1.381473 6.858664 6.522156 19 C 8.198825 10.327627 6.489940 1.156987 9.035054 20 C 5.596430 7.832379 2.467080 5.385032 6.807959 21 C 6.496095 8.747430 3.729607 4.825977 7.662654 22 C 7.214314 9.458685 4.874466 3.504821 8.268952 23 C 7.142332 9.340818 5.087481 2.591568 8.101157 24 C 6.330156 8.485277 4.253423 3.507516 7.291619 25 C 5.505167 7.692074 2.874887 4.829069 6.604125 26 C 4.049406 4.385667 4.434308 11.357787 4.680795 27 C 4.428625 4.484345 5.199636 11.543094 4.807037 28 C 5.516953 5.070734 6.545649 12.860902 5.664446 29 C 6.207325 5.543464 7.212755 13.939280 6.343548 30 C 5.943768 5.459938 6.686794 13.796033 6.248123 31 C 4.931894 4.901228 5.360137 12.569315 5.465817 32 H 2.097562 2.150169 6.317975 9.564726 1.080791 33 H 3.230396 2.144058 6.154374 12.243343 3.145152 34 H 3.198004 4.967336 1.952882 8.165276 4.324411 35 H 5.089132 6.144593 3.317532 10.940725 6.149936 36 H 6.896277 8.937471 3.344529 7.700271 8.193669 37 H 6.861474 9.070825 4.065390 5.629679 8.054729 38 H 8.040451 10.265501 5.831519 3.484193 9.062673 39 H 6.593060 8.630174 4.893828 3.489312 7.431920 40 H 5.103674 7.182338 2.528712 5.642978 6.180063 41 H 4.215582 4.531982 4.952705 10.747931 4.598490 42 H 7.154847 6.270296 8.285655 14.942878 7.170458 43 H 6.736188 6.136528 7.440090 14.699236 7.017250 44 H 3.260698 3.963287 4.084135 10.962300 4.120352 45 H 2.510912 4.179302 2.755029 9.206313 3.738939 46 H 5.626183 6.940566 3.005892 9.654589 6.647225 47 H 6.630826 7.919946 3.470579 10.541506 7.735751 48 H 6.094848 6.952461 4.187744 11.337941 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527142 1.506716 2.481795 17 C 7.231252 4.806204 4.827132 3.916586 4.667183 18 C 6.671949 4.391133 4.280203 3.673765 4.351442 19 C 10.336891 8.958735 8.936017 8.923498 9.275025 20 C 7.371756 5.364805 5.292376 4.938437 5.488197 21 C 8.350972 6.398481 6.529389 6.144782 6.774787 22 C 9.221294 7.474609 7.595047 7.342057 7.890839 23 C 9.219806 7.666262 7.631694 7.541354 7.940114 24 C 8.340902 6.828326 6.606656 6.600962 6.881516 25 C 7.374074 5.634978 5.353976 5.240916 5.571472 26 C 3.312535 2.514833 1.525451 2.537102 2.999974 27 C 3.715943 3.580502 2.535355 3.621630 3.665334 28 C 4.381831 4.716009 3.805715 4.764998 4.657182 29 C 4.702327 5.073127 4.347236 5.118541 5.097987 30 C 4.384550 4.384827 3.844026 4.417014 4.640881 31 C 3.694737 3.103789 2.557414 3.121951 3.619506 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583176 4.880842 5.917542 34 H 4.342238 2.648811 1.931196 2.502542 3.100606 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155246 5.767177 5.886478 4.952467 5.664035 37 H 8.594316 6.547999 6.815920 6.306832 7.048563 38 H 10.055346 8.333216 8.554547 8.271960 8.869203 39 H 8.587938 7.285938 6.949528 7.077622 7.224042 40 H 6.829156 5.151097 4.640614 4.617626 4.799053 41 H 3.990295 3.823663 2.730554 3.865593 3.818443 42 H 5.532901 6.119875 5.430001 6.168892 6.061744 43 H 5.036894 5.061329 4.689296 5.087904 5.351952 44 H 2.734081 1.090068 2.183941 2.822211 4.232530 45 H 3.301206 1.089483 2.177270 2.732128 4.177779 46 H 6.056033 4.216842 2.778460 2.167588 1.091073 47 H 6.849179 4.713825 3.512335 2.172839 1.092061 48 H 5.884249 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718300 3.028498 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753467 2.486646 3.719286 1.397793 26 C 3.869797 6.254689 5.767534 10.306996 6.776829 27 C 4.879857 7.248543 6.572462 10.556399 7.393287 28 C 6.129544 8.535117 7.920948 11.893990 8.770884 29 C 6.575779 8.987956 8.559433 12.933105 9.559751 30 C 5.868212 8.213348 7.964285 12.739837 9.098863 31 C 4.528701 6.855401 6.612108 11.493211 7.768671 32 H 6.751823 7.928909 7.026125 8.816071 7.098797 33 H 5.744780 7.656047 7.228768 11.259722 8.076928 34 H 2.467275 4.218275 3.204009 7.109714 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596982 2.931635 37 H 4.821454 2.743439 2.723897 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870461 4.631784 2.673000 3.401125 40 H 3.779623 4.020348 2.684838 4.592614 2.146828 41 H 4.903424 7.154519 6.304344 9.804177 6.939061 42 H 7.639337 10.053451 9.635282 13.952132 10.629983 43 H 6.507180 8.765590 8.657463 13.625006 9.866911 44 H 3.397386 5.168258 5.019743 9.875359 6.133307 45 H 2.561054 3.946408 3.543888 8.121158 4.481846 46 H 2.769888 4.797994 4.201686 8.595269 5.103361 47 H 2.685929 4.466471 4.389507 9.436549 5.581861 48 H 3.436698 5.699853 5.407989 10.257101 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040467 9.082109 9.041511 7.941068 6.731892 27 C 8.716790 9.626876 9.388701 8.175421 7.089919 28 C 10.096958 11.008861 10.748983 9.515140 8.452050 29 C 10.847967 11.858899 11.725690 10.547448 9.403851 30 C 10.320663 11.430102 11.458565 10.375080 9.144386 31 C 8.965947 10.097708 10.184758 9.151926 7.891073 32 H 7.860139 8.297177 8.025987 7.273344 6.779025 33 H 9.084998 10.039385 10.092997 9.195269 8.148745 34 H 5.125511 6.013254 5.855764 4.742149 3.559085 35 H 6.797692 8.066538 8.396159 7.543696 6.170762 36 H 2.929149 4.245964 5.260105 5.269085 4.273423 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281461 9.077283 8.707454 7.441518 6.456916 42 H 11.925001 12.925364 12.764089 11.565588 10.443189 43 H 11.041038 12.202616 12.315040 11.278528 10.015373 44 H 7.088313 8.241859 8.554303 7.783694 6.553540 45 H 5.413199 6.510412 6.809720 6.096535 4.911481 46 H 6.457076 7.444776 7.323661 6.168451 4.938073 47 H 6.777589 7.933568 8.086908 7.122873 5.810668 48 H 7.837588 8.941639 8.944132 7.835864 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647898 6.481400 7.248878 7.254952 33 H 3.143350 3.631257 4.037485 4.053793 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034482 4.986286 5.041555 4.089583 36 H 7.308630 8.323804 9.604950 10.027238 9.208450 37 H 8.336686 9.153068 10.518479 11.155165 10.503842 38 H 10.057374 10.647610 12.031187 12.851073 12.375873 39 H 8.167576 8.218632 9.506691 10.631973 10.600601 40 H 5.917574 6.159545 7.500003 8.501772 8.334660 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903431 4.957169 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319370 3.650642 4.732860 5.439514 5.223027 47 H 4.010415 4.727007 5.639300 5.963909 5.412873 48 H 2.673589 3.195734 3.931865 4.243825 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506589 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953894 4.925412 0.000000 35 H 2.823180 7.125533 4.807306 3.501508 0.000000 36 H 7.853492 8.734456 8.586603 5.257773 5.208229 37 H 9.127867 8.318798 9.264445 5.652930 6.806475 38 H 11.028376 9.047226 10.877932 7.035133 8.933804 39 H 9.452442 7.325321 9.465550 5.024964 8.083095 40 H 7.139329 6.424771 7.563065 2.775578 5.630848 41 H 3.363095 5.297693 4.176870 3.177367 4.518861 42 H 3.383894 8.033407 4.818173 6.932242 6.048320 43 H 2.131928 8.044217 4.130811 6.555809 4.557424 44 H 2.788377 5.156169 2.700322 3.637924 2.575057 45 H 4.093895 4.587232 3.794582 2.552578 3.023261 46 H 4.244816 7.389568 6.232604 2.674064 3.059627 47 H 4.434442 8.579521 6.846442 3.908776 2.518378 48 H 3.076380 7.890698 5.746283 3.772780 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317556 0.000000 38 H 4.709892 2.457950 0.000000 39 H 6.280803 4.949933 4.294679 0.000000 40 H 4.741759 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829118 10.120249 7.382034 5.480842 42 H 11.088652 12.237548 13.922636 11.609446 9.520999 43 H 9.711311 11.140033 13.116348 11.557235 9.248369 44 H 6.064018 7.097146 9.046841 8.298510 6.114105 45 H 4.854896 5.511964 7.326730 6.668232 4.602287 46 H 5.806264 6.889199 8.469990 6.394389 4.056886 47 H 5.354070 6.961436 8.863524 7.541212 5.151370 48 H 6.693218 8.111946 9.929907 8.103400 5.716835 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061998 1.771437 0.000000 46 H 3.491635 6.394374 6.056846 4.763875 4.403373 47 H 4.895422 6.878314 5.991851 4.922464 4.823800 48 H 3.557345 5.139904 4.555416 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4937405077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000016 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1283 222. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000134 -0.000000517 -0.000000509 2 9 0.000000143 0.000000108 -0.000000008 3 9 0.000000606 0.000000825 0.000000337 4 8 0.000000132 0.000000179 0.000000100 5 7 -0.000000286 0.000000325 0.000000566 6 7 -0.000000232 -0.000000018 0.000000360 7 7 -0.000000284 0.000000405 0.000000811 8 7 -0.000000040 -0.000000106 -0.000000220 9 7 -0.000000370 -0.000000436 -0.000000036 10 6 -0.000000347 0.000000245 0.000000797 11 6 -0.000000161 0.000000024 0.000000446 12 6 -0.000000160 0.000000034 0.000000202 13 6 0.000000072 0.000000140 -0.000000000 14 6 0.000000191 0.000000040 -0.000000217 15 6 0.000000388 0.000000086 -0.000000366 16 6 0.000000093 -0.000000238 -0.000000272 17 6 -0.000000234 -0.000000633 -0.000000481 18 6 -0.000000125 -0.000000360 -0.000000355 19 6 -0.000000499 -0.000000378 -0.000000270 20 6 -0.000000220 -0.000000424 -0.000000260 21 6 -0.000000371 -0.000000633 -0.000000289 22 6 -0.000000323 -0.000000658 -0.000000297 23 6 -0.000000280 -0.000000433 -0.000000131 24 6 -0.000000146 -0.000000228 -0.000000024 25 6 -0.000000080 -0.000000238 -0.000000184 26 6 0.000000236 0.000000294 0.000000096 27 6 0.000000345 0.000000462 0.000000194 28 6 0.000000453 0.000000663 0.000000275 29 6 0.000000509 0.000000649 0.000000227 30 6 0.000000369 0.000000467 0.000000158 31 6 0.000000219 0.000000282 0.000000084 32 1 -0.000000383 0.000000265 0.000000846 33 1 -0.000000128 0.000000290 0.000000552 34 1 0.000000070 0.000000070 -0.000000000 35 1 0.000000121 -0.000000075 -0.000000274 36 1 -0.000000291 -0.000000718 -0.000000563 37 1 -0.000000475 -0.000000736 -0.000000382 38 1 -0.000000558 -0.000000748 -0.000000313 39 1 -0.000000066 -0.000000067 -0.000000063 40 1 0.000000035 -0.000000067 -0.000000163 41 1 0.000000348 0.000000495 0.000000205 42 1 0.000000579 0.000000778 0.000000291 43 1 0.000000360 0.000000440 0.000000120 44 1 -0.000000172 -0.000000045 0.000000152 45 1 -0.000000221 -0.000000142 0.000000106 46 1 0.000000418 0.000000148 -0.000000339 47 1 0.000000411 -0.000000028 -0.000000559 48 1 0.000000485 0.000000213 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 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 0.000000387 RMS 0.000000071 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.27D-11 DEPred=-1.80D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.35221837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62008 0.37992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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-0.00000 -0.00000 3.13956 D97 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 -0.00000 -0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 0.00000 -0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 0.00000 -0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13757 -0.00000 0.00000 0.00000 0.00000 -3.13757 D113 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 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 0.000021 0.000004 NO Predicted change in Energy=-2.239321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973914 7.928213 6.666780 2 9 0 -2.010737 10.807697 2.820771 3 9 0 2.349002 9.406351 -0.071958 4 8 0 1.087306 8.425761 4.448291 5 7 0 1.127543 11.186759 5.096728 6 7 0 2.119174 10.907649 5.972508 7 7 0 2.735361 12.581965 4.589415 8 7 0 -0.487351 7.382556 6.488939 9 7 0 3.761484 4.252782 11.999770 10 6 0 3.055899 11.767469 5.628264 11 6 0 1.517501 12.184073 4.282649 12 6 0 -0.104797 10.428543 5.106729 13 6 0 -0.056368 9.192567 4.169298 14 6 0 -1.346840 8.332257 4.367483 15 6 0 -1.354440 7.107850 3.441618 16 6 0 -1.471178 7.876917 5.798356 17 6 0 -2.190576 7.235600 8.031510 18 6 0 -0.870986 7.018634 7.765204 19 6 0 2.981984 4.723844 11.286259 20 6 0 0.123610 6.437373 8.684352 21 6 0 -0.112490 6.380326 10.061749 22 6 0 0.818376 5.817815 10.916925 23 6 0 2.013420 5.306444 10.402807 24 6 0 2.264331 5.366733 9.029868 25 6 0 1.324690 5.928421 8.182156 26 6 0 0.058718 9.653789 2.719805 27 6 0 1.168851 9.310344 1.952771 28 6 0 1.266849 9.753456 0.645385 29 6 0 0.295521 10.538326 0.050613 30 6 0 -0.817125 10.888823 0.804703 31 6 0 -0.912045 10.444221 2.109797 32 1 0 4.002420 11.814509 6.147875 33 1 0 0.888658 12.583462 3.500071 34 1 0 0.945316 8.005925 5.317352 35 1 0 -2.208106 8.961273 4.132529 36 1 0 -2.740523 7.011486 8.932584 37 1 0 -1.024877 6.794561 10.475503 38 1 0 0.629601 5.779424 11.983388 39 1 0 3.192203 4.971509 8.633073 40 1 0 1.514445 5.970873 7.116925 41 1 0 1.950841 8.701001 2.384529 42 1 0 0.412439 10.864244 -0.975663 43 1 0 -1.611957 11.500828 0.395498 44 1 0 -0.927127 11.085601 4.823362 45 1 0 -0.254332 10.104948 6.136244 46 1 0 -0.464730 6.500677 3.615397 47 1 0 -2.238567 6.494291 3.627256 48 1 0 -1.365836 7.414842 2.394493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900094 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654326 4.233238 4.794380 0.000000 5 N 5.468559 3.895185 5.601528 2.836406 0.000000 6 N 5.941262 5.196113 6.232357 3.089944 1.352118 7 N 7.653018 5.366710 5.653512 4.473258 2.188389 8 N 2.551933 5.244783 7.428728 2.780659 4.360974 9 N 9.344259 12.670417 13.201553 9.032709 10.132605 10 C 7.223368 5.871455 6.210242 4.053975 2.082861 11 C 6.630930 4.059551 5.231609 3.786477 1.345149 12 C 4.113057 3.000328 5.821065 2.421939 1.446947 13 C 4.043276 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993473 5.875505 2.437281 3.847409 15 C 3.700995 3.808549 5.598553 2.951678 5.053427 16 C 1.736377 4.212672 7.168928 2.944443 4.266227 17 C 1.719250 6.320128 9.538664 5.000045 5.935868 18 C 2.540900 6.332728 8.802876 4.100832 5.337429 19 C 8.190256 11.558764 12.301855 8.003237 9.138847 20 C 3.985957 7.618185 9.510003 4.777720 6.036191 21 C 4.702076 8.696937 10.858535 6.093786 7.020749 22 C 6.074454 9.922224 11.660873 6.979752 7.924383 23 C 6.760553 10.195337 11.253557 6.785579 7.969778 24 C 6.291628 9.296945 9.958360 5.633285 7.115799 25 C 4.977302 7.979778 9.015298 4.498311 6.099906 26 C 5.268119 2.371569 3.619470 2.356631 3.023598 27 C 6.426092 3.620120 2.345527 2.648916 3.661572 28 C 7.587673 4.072628 1.343918 4.032010 4.678485 29 C 7.827871 3.614576 2.348014 4.942613 5.155192 30 C 6.912372 2.344316 3.604249 4.792626 4.721438 31 C 5.598901 1.358205 4.058528 3.679693 3.692295 32 H 8.002612 6.945599 6.871632 4.782268 3.124724 33 H 6.827800 3.467172 4.998602 4.269082 2.134750 34 H 4.145764 4.777142 5.742489 0.975546 3.193679 35 H 2.841848 2.273532 6.216352 3.353538 4.124200 36 H 2.455347 7.231740 10.616986 6.063112 6.863573 37 H 4.426092 8.698971 11.377761 6.591617 7.270182 38 H 6.772661 10.780003 12.705995 7.999393 8.770023 39 H 7.115434 9.742409 9.805935 5.820210 7.442976 40 H 4.917233 7.367409 8.011182 3.651100 5.606814 41 H 6.571764 4.508056 2.586576 2.254011 3.769991 42 H 8.859718 4.504208 2.586969 5.985058 6.122853 43 H 7.344895 2.553704 4.504946 5.759096 5.450235 44 H 4.190062 2.293864 6.125117 3.357583 2.075243 45 H 3.523602 3.817220 6.768097 2.732918 2.039728 46 H 4.200571 4.644565 5.473264 2.609306 5.166144 47 H 3.440286 4.394064 6.573436 3.932697 5.958968 48 H 4.593680 3.479810 4.883596 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414403 6.405304 0.000000 9 N 9.127559 11.195606 7.630030 0.000000 10 C 1.317289 1.358439 5.702880 9.877473 0.000000 11 C 2.201565 1.317425 5.651700 11.291359 2.085883 12 C 2.434165 3.601575 3.366732 10.030063 3.471991 13 C 3.305458 4.411153 2.973654 10.014677 4.294754 14 C 4.606735 5.896918 2.478151 10.049324 5.724890 15 C 5.736712 6.928914 3.180169 10.371406 6.778242 16 C 4.701733 6.426041 1.299697 8.886656 5.971580 17 C 6.024731 8.043414 2.302628 7.750569 7.337502 18 C 5.222954 7.351329 1.381473 6.858664 6.522145 19 C 8.198771 10.327566 6.489940 1.156987 9.034989 20 C 5.596404 7.832354 2.467080 5.385032 6.807931 21 C 6.496066 8.747401 3.729606 4.825976 7.662623 22 C 7.214274 9.458644 4.874465 3.504820 8.268908 23 C 7.142285 9.340767 5.087481 2.591568 8.101103 24 C 6.330109 8.485227 4.253425 3.507516 7.291565 25 C 5.505131 7.692037 2.874889 4.829069 6.604085 26 C 4.049409 4.385667 4.434305 11.357778 4.680798 27 C 4.428632 4.484346 5.199634 11.543088 4.807044 28 C 5.516961 5.070736 6.545648 12.860897 5.664454 29 C 6.207330 5.543465 7.212753 13.939273 6.343553 30 C 5.943770 5.459939 6.686792 13.796022 6.248125 31 C 4.931895 4.901227 5.360134 12.569302 5.465819 32 H 2.097562 2.150169 6.317957 9.564645 1.080791 33 H 3.230396 2.144058 6.154361 12.243294 3.145152 34 H 3.197995 4.967323 1.952880 8.165268 4.324401 35 H 5.089131 6.144594 3.317531 10.940721 6.149936 36 H 6.896288 8.937486 3.344529 7.700271 8.193681 37 H 6.861452 9.070804 4.065387 5.629679 8.054705 38 H 8.040411 10.265459 5.831517 3.484193 9.062627 39 H 6.593008 8.630117 4.893831 3.489312 7.431859 40 H 5.103641 7.182304 2.528716 5.642978 6.180026 41 H 4.215592 4.531984 4.952702 10.747928 4.598499 42 H 7.154852 6.270298 8.285654 14.942872 7.170464 43 H 6.736188 6.136528 7.440089 14.699224 7.017251 44 H 3.260698 3.963289 4.084126 10.962268 4.120353 45 H 2.510910 4.179302 2.755015 9.206279 3.738937 46 H 5.626183 6.940559 3.005905 9.654617 6.647222 47 H 6.630825 7.919943 3.470591 10.541535 7.735749 48 H 6.094849 6.952458 4.187752 11.337962 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382162 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892658 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975927 2.527143 1.506716 2.481795 17 C 7.231264 4.806215 4.827136 3.916586 4.667179 18 C 6.671942 4.391129 4.280202 3.673766 4.351447 19 C 10.336841 8.958705 8.936006 8.923499 9.275045 20 C 7.371735 5.364792 5.292371 4.938438 5.488208 21 C 8.350949 6.398464 6.529382 6.144780 6.774797 22 C 9.221260 7.474586 7.595038 7.342056 7.890852 23 C 9.219764 7.666236 7.631684 7.541355 7.940132 24 C 8.340862 6.828302 6.606648 6.600965 6.881536 25 C 7.374043 5.634961 5.353970 5.240919 5.571489 26 C 3.312531 2.514834 1.525451 2.537102 2.999973 27 C 3.715940 3.580503 2.535355 3.621628 3.665329 28 C 4.381828 4.716010 3.805715 4.764996 4.657178 29 C 4.702323 5.073127 4.347236 5.118540 5.097985 30 C 4.384547 4.384825 3.844026 4.417015 4.640881 31 C 3.694734 3.103788 2.557414 3.121952 3.619507 32 H 3.128973 4.458040 5.221408 6.626497 7.627084 33 H 1.080455 2.865656 3.583171 4.880841 5.917536 34 H 4.342226 2.648807 1.931196 2.502544 3.100612 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155263 5.767191 5.886484 4.952468 5.664029 37 H 8.594299 6.547985 6.815913 6.306829 7.048568 38 H 10.055311 8.333192 8.554537 8.271958 8.869215 39 H 8.587892 7.285913 6.949520 7.077627 7.224065 40 H 6.829128 5.151083 4.640611 4.617632 4.799073 41 H 3.990292 3.823666 2.730554 3.865589 3.818436 42 H 5.532898 6.119875 5.430001 6.168892 6.061743 43 H 5.036891 5.061326 4.689296 5.087906 5.351954 44 H 2.734084 1.090068 2.183941 2.822213 4.232531 45 H 3.301207 1.089483 2.177269 2.732128 4.177779 46 H 6.056026 4.216842 2.778459 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540553 4.933111 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869798 6.254692 5.767534 10.306987 6.776825 27 C 4.879856 7.248544 6.572461 10.556393 7.393286 28 C 6.129544 8.535118 7.920948 11.893985 8.770883 29 C 6.575779 8.987959 8.559433 12.933098 9.559750 30 C 5.868214 8.213351 7.964285 12.739827 9.098860 31 C 4.528703 6.855405 6.612107 11.493199 7.768667 32 H 6.751820 7.928915 7.026113 8.815997 7.098766 33 H 5.744782 7.656060 7.228763 11.259678 8.076910 34 H 2.467276 4.218279 3.204010 7.109706 3.804240 35 H 2.119875 4.263837 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821451 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401847 39 H 6.182567 5.870460 4.631784 2.673000 3.401125 40 H 3.779626 4.020346 2.684838 4.592613 2.146828 41 H 4.903422 7.154519 6.304343 9.804175 6.939060 42 H 7.639337 10.053453 9.635282 13.952126 10.629981 43 H 6.507182 8.765595 8.657463 13.624995 9.866907 44 H 3.397390 5.168271 5.019741 9.875329 6.133295 45 H 2.561056 3.946420 3.543883 8.121125 4.481830 46 H 2.769888 4.797990 4.201693 8.595295 5.103376 47 H 2.685928 4.466463 4.389513 9.436576 5.581875 48 H 3.436698 5.699849 5.407994 10.257120 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040461 9.082101 9.041504 7.941063 6.731889 27 C 8.716786 9.626872 9.388696 8.175418 7.089917 28 C 10.096955 11.008857 10.748980 9.515139 8.452050 29 C 10.847962 11.858893 11.725685 10.547446 9.403850 30 C 10.320656 11.430093 11.458557 10.375075 9.144384 31 C 8.965939 10.097698 10.184749 9.151920 7.891070 32 H 7.860104 8.297127 8.025925 7.273284 6.778980 33 H 9.084977 10.039355 10.092960 9.195234 8.148719 34 H 5.125508 6.013249 5.855757 4.742142 3.559080 35 H 6.797687 8.066533 8.396157 7.543696 6.170763 36 H 2.929152 4.245966 5.260104 5.269083 4.273421 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281460 9.077281 8.707452 7.441516 6.456915 42 H 11.924996 12.925359 12.764085 11.565587 10.443189 43 H 11.041030 12.202606 12.315031 11.278523 10.015371 44 H 7.088296 8.241836 8.554278 7.783672 6.553524 45 H 5.413180 6.510386 6.809692 6.096508 4.911460 46 H 6.457090 7.444795 7.323684 6.168477 4.938096 47 H 6.777602 7.933587 8.086932 7.122899 5.810690 48 H 7.837596 8.941652 8.944149 7.835884 6.553276 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654481 5.647907 6.481410 7.248886 7.254956 33 H 3.143342 3.631247 4.037474 4.053783 3.611995 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041556 4.089584 36 H 7.308634 8.323805 9.604951 10.027241 9.208455 37 H 8.336679 9.153064 10.518474 11.155159 10.503833 38 H 10.057365 10.647604 12.031182 12.851065 12.375862 39 H 8.167571 8.218630 9.506690 10.631972 10.600598 40 H 5.917574 6.159545 7.500004 8.501774 8.334662 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973029 4.903431 4.957168 4.024977 45 H 3.460288 4.489798 5.708508 6.125770 5.418165 46 H 3.319368 3.650635 4.732854 5.439511 5.223026 47 H 4.010414 4.727002 5.639296 5.963908 5.412875 48 H 2.673588 3.195729 3.931861 4.243823 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506591 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953884 4.925400 0.000000 35 H 2.823181 7.125533 4.807308 3.501509 0.000000 36 H 7.853497 8.734467 8.586622 5.257777 5.208230 37 H 9.127858 8.318772 9.264429 5.652927 6.806467 38 H 11.028364 9.047175 10.877900 7.035128 8.933797 39 H 9.452437 7.325251 9.465509 5.024956 8.083097 40 H 7.139330 6.424730 7.563041 2.775573 5.630853 41 H 3.363095 5.297705 4.176861 3.177367 4.518859 42 H 3.383894 8.033415 4.818163 6.932243 6.048320 43 H 2.131928 8.044219 4.130805 6.555809 4.557426 44 H 2.788374 5.156169 2.700327 3.637921 2.575059 45 H 4.093894 4.587230 3.794584 2.552574 3.023259 46 H 4.244816 7.389566 6.232595 2.674070 3.059627 47 H 4.434444 8.579520 6.846439 3.908781 2.518378 48 H 3.076381 7.890698 5.746276 3.772785 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317563 0.000000 38 H 4.709896 2.457950 0.000000 39 H 6.280800 4.949933 4.294679 0.000000 40 H 4.741755 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829116 10.120247 7.382032 5.480841 42 H 11.088655 12.237541 13.922628 11.609446 9.521002 43 H 9.711317 11.140023 13.116335 11.557231 9.248371 44 H 6.064034 7.097131 9.046816 8.298487 6.114094 45 H 4.854912 5.511948 7.326704 6.668204 4.602269 46 H 5.806258 6.889208 8.470008 6.394418 4.056911 47 H 5.354059 6.961443 8.863541 7.541242 5.151393 48 H 6.693212 8.111950 9.929918 8.103424 5.716855 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462838 5.955849 4.499710 0.000000 45 H 4.572660 7.183337 6.061995 1.771437 0.000000 46 H 3.491626 6.394371 6.056846 4.763876 4.403374 47 H 4.895415 6.878313 5.991854 4.922466 4.823800 48 H 3.557338 5.139902 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4943738937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000029 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2615 2497. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000000437 -0.000000477 2 9 0.000000081 0.000000089 -0.000000016 3 9 0.000000575 0.000000865 0.000000379 4 8 0.000000102 0.000000192 0.000000074 5 7 -0.000000103 -0.000000066 0.000000202 6 7 -0.000000332 0.000000244 0.000000685 7 7 -0.000000361 0.000000256 0.000000675 8 7 0.000000031 -0.000000254 -0.000000249 9 7 -0.000000409 -0.000000476 -0.000000094 10 6 -0.000000281 0.000000158 0.000000697 11 6 -0.000000208 0.000000536 0.000000727 12 6 -0.000000161 -0.000000033 0.000000160 13 6 0.000000169 0.000000096 0.000000076 14 6 0.000000120 -0.000000095 -0.000000235 15 6 0.000000401 0.000000065 -0.000000396 16 6 -0.000000086 -0.000000147 -0.000000336 17 6 -0.000000191 -0.000000463 -0.000000434 18 6 -0.000000168 -0.000000423 -0.000000322 19 6 -0.000000371 -0.000000447 -0.000000101 20 6 -0.000000187 -0.000000394 -0.000000286 21 6 -0.000000372 -0.000000568 -0.000000299 22 6 -0.000000447 -0.000000595 -0.000000250 23 6 -0.000000296 -0.000000439 -0.000000172 24 6 -0.000000141 -0.000000241 -0.000000160 25 6 -0.000000086 -0.000000230 -0.000000187 26 6 0.000000224 0.000000307 0.000000105 27 6 0.000000358 0.000000522 0.000000200 28 6 0.000000535 0.000000649 0.000000220 29 6 0.000000447 0.000000635 0.000000255 30 6 0.000000349 0.000000438 0.000000116 31 6 0.000000266 0.000000273 0.000000059 32 1 -0.000000394 0.000000260 0.000000850 33 1 -0.000000128 0.000000256 0.000000578 34 1 0.000000069 0.000000093 0.000000013 35 1 0.000000126 -0.000000086 -0.000000256 36 1 -0.000000288 -0.000000702 -0.000000563 37 1 -0.000000462 -0.000000728 -0.000000377 38 1 -0.000000555 -0.000000756 -0.000000291 39 1 -0.000000060 -0.000000122 -0.000000072 40 1 0.000000032 -0.000000090 -0.000000160 41 1 0.000000379 0.000000530 0.000000238 42 1 0.000000582 0.000000769 0.000000288 43 1 0.000000345 0.000000408 0.000000109 44 1 -0.000000127 -0.000000045 0.000000147 45 1 -0.000000244 -0.000000128 0.000000119 46 1 0.000000410 0.000000144 -0.000000345 47 1 0.000000414 -0.000000023 -0.000000560 48 1 0.000000483 0.000000203 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 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 0.000000173 RMS 0.000000037 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= 4.23D-11 DEPred=-2.24D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.65881696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89772 0.00000 0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 -0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A51 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A58 2.09612 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12343 A78 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A79 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14338 0.00000 0.00000 -0.00000 -0.00000 3.14338 D1 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D2 3.11398 0.00000 0.00000 0.00000 0.00000 3.11399 D3 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D4 -3.11274 0.00000 0.00000 0.00000 0.00000 -3.11273 D5 1.23098 -0.00000 0.00000 0.00001 0.00001 1.23099 D6 -0.87997 0.00000 0.00000 0.00001 0.00001 -0.87997 D7 -2.97663 0.00000 0.00000 0.00001 0.00001 -2.97662 D8 0.00205 -0.00000 0.00000 -0.00001 -0.00001 0.00204 D9 3.11376 -0.00000 0.00000 0.00000 0.00000 3.11376 D10 -0.00325 0.00000 0.00000 0.00001 0.00001 -0.00324 D11 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-0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.086552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928252 6.666795 2 9 0 -2.010742 10.807679 2.820759 3 9 0 2.349017 9.406357 -0.071950 4 8 0 1.087313 8.425773 4.448299 5 7 0 1.127532 11.186779 5.096719 6 7 0 2.119165 10.907681 5.972499 7 7 0 2.735334 12.582003 4.589404 8 7 0 -0.487346 7.382555 6.488942 9 7 0 3.761464 4.252717 11.999757 10 6 0 3.055882 11.767509 5.628252 11 6 0 1.517476 12.184099 4.282642 12 6 0 -0.104803 10.428552 5.106725 13 6 0 -0.056363 9.192572 4.169300 14 6 0 -1.346832 8.332255 4.367486 15 6 0 -1.354422 7.107842 3.441629 16 6 0 -1.471171 7.876925 5.798362 17 6 0 -2.190564 7.235636 8.031526 18 6 0 -0.870979 7.018647 7.765212 19 6 0 2.981969 4.723794 11.286250 20 6 0 0.123613 6.437372 8.684356 21 6 0 -0.112480 6.380334 10.061755 22 6 0 0.818381 5.817807 10.916927 23 6 0 2.013412 5.306412 10.402802 24 6 0 2.264315 5.366691 9.029862 25 6 0 1.324680 5.928395 8.182154 26 6 0 0.058723 9.653788 2.719805 27 6 0 1.168861 9.310349 1.952776 28 6 0 1.266860 9.753454 0.645388 29 6 0 0.295526 10.538312 0.050609 30 6 0 -0.817126 10.888803 0.804694 31 6 0 -0.912046 10.444208 2.109790 32 1 0 4.002404 11.814558 6.147860 33 1 0 0.888627 12.583482 3.500066 34 1 0 0.945322 8.005935 5.317359 35 1 0 -2.208101 8.961265 4.132525 36 1 0 -2.740508 7.011535 8.932604 37 1 0 -1.024857 6.794588 10.475513 38 1 0 0.629611 5.779423 11.983391 39 1 0 3.192177 4.971448 8.633062 40 1 0 1.514428 5.970840 7.116922 41 1 0 1.950856 8.701016 2.384540 42 1 0 0.412443 10.864225 -0.975669 43 1 0 -1.611963 11.500799 0.395483 44 1 0 -0.927137 11.085602 4.823354 45 1 0 -0.254335 10.104961 6.136241 46 1 0 -0.464711 6.500674 3.615416 47 1 0 -2.238547 6.494281 3.627268 48 1 0 -1.365815 7.414827 2.394503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900078 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654321 4.233238 4.794381 0.000000 5 N 5.468535 3.895186 5.601523 2.836409 0.000000 6 N 5.941242 5.196114 6.232348 3.089946 1.352118 7 N 7.652993 5.366709 5.653511 4.473268 2.188389 8 N 2.551933 5.244786 7.428730 2.780662 4.360990 9 N 9.344258 12.670434 13.201557 9.032718 10.132657 10 C 7.223347 5.871454 6.210233 4.053979 2.082861 11 C 6.630903 4.059551 5.231614 3.786489 1.345149 12 C 4.113033 3.000330 5.821063 2.421939 1.446947 13 C 4.043267 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875507 2.437282 3.847410 15 C 3.701010 3.808546 5.598559 2.951677 5.053428 16 C 1.736377 4.212668 7.168930 2.944443 4.266226 17 C 1.719250 6.320120 9.538665 5.000042 5.935855 18 C 2.540900 6.332728 8.802877 4.100832 5.337436 19 C 8.190255 11.558779 12.301859 8.003246 9.138895 20 C 3.985957 7.618190 9.510004 4.777723 6.036212 21 C 4.702076 8.696942 10.858533 6.093784 7.020763 22 C 6.074454 9.922232 11.660872 6.979753 7.924408 23 C 6.760552 10.195349 11.253560 6.785587 7.969819 24 C 6.291627 9.296958 9.958366 5.633297 7.115849 25 C 4.977300 7.979787 9.015304 4.498323 6.099949 26 C 5.268112 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648917 3.661568 28 C 7.587671 4.072628 1.343918 4.032011 4.678481 29 C 7.827866 3.614576 2.348014 4.942614 5.155189 30 C 6.912364 2.344316 3.604249 4.792626 4.721437 31 C 5.598891 1.358205 4.058528 3.679693 3.692294 32 H 8.002592 6.945598 6.871619 4.782272 3.124723 33 H 6.827771 3.467172 4.998616 4.269094 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193689 35 H 2.841846 2.273527 6.216353 3.353538 4.124200 36 H 2.455347 7.231729 10.616987 6.063108 6.863556 37 H 4.426092 8.698973 11.377756 6.591611 7.270182 38 H 6.772662 10.780012 12.705992 7.999392 8.770044 39 H 7.115433 9.742424 9.805945 5.820228 7.443038 40 H 4.917231 7.367418 8.011191 3.651119 5.606864 41 H 6.571765 4.508056 2.586576 2.254011 3.769986 42 H 8.859713 4.504208 2.586969 5.985059 6.122850 43 H 7.344884 2.553704 4.504946 5.759096 5.450235 44 H 4.190033 2.293867 6.125116 3.357583 2.075242 45 H 3.523575 3.817224 6.768095 2.732917 2.039728 46 H 4.200586 4.644565 5.473273 2.609306 5.166146 47 H 3.440311 4.394059 6.573442 3.932697 5.958969 48 H 4.593694 3.479808 4.883601 3.355284 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414423 6.405323 0.000000 9 N 9.127624 11.195681 7.630030 0.000000 10 C 1.317288 1.358439 5.702901 9.877551 0.000000 11 C 2.201566 1.317425 5.651716 11.291420 2.085883 12 C 2.434166 3.601575 3.366744 10.030097 3.471991 13 C 3.305458 4.411157 2.973659 10.014691 4.294755 14 C 4.606737 5.896921 2.478150 10.049323 5.724892 15 C 5.736713 6.928919 3.180158 10.371383 6.778244 16 C 4.701735 6.426042 1.299698 8.886656 5.971582 17 C 6.024722 8.043401 2.302629 7.750568 7.337492 18 C 5.222966 7.351338 1.381473 6.858664 6.522157 19 C 8.198832 10.327634 6.489940 1.156987 9.035061 20 C 5.596433 7.832382 2.467080 5.385032 6.807961 21 C 6.496085 8.747420 3.729606 4.825977 7.662644 22 C 7.214307 9.458678 4.874465 3.504821 8.268945 23 C 7.142338 9.340824 5.087481 2.591568 8.101164 24 C 6.330174 8.485296 4.253424 3.507516 7.291639 25 C 5.505185 7.692093 2.874888 4.829069 6.604145 26 C 4.049406 4.385668 4.434308 11.357789 4.680795 27 C 4.428625 4.484347 5.199636 11.543096 4.807038 28 C 5.516953 5.070736 6.545650 12.860904 5.664446 29 C 6.207325 5.543464 7.212755 13.939282 6.343548 30 C 5.943767 5.459938 6.686794 13.796034 6.248122 31 C 4.931893 4.901227 5.360137 12.569316 5.465817 32 H 2.097562 2.150169 6.317978 9.564736 1.080791 33 H 3.230396 2.144058 6.154375 12.243349 3.145152 34 H 3.198006 4.967339 1.952882 8.165277 4.324414 35 H 5.089133 6.144593 3.317533 10.940725 6.149937 36 H 6.896274 8.937468 3.344529 7.700270 8.193666 37 H 6.861454 9.070804 4.065387 5.629680 8.054708 38 H 8.040437 10.265486 5.831517 3.484193 9.062658 39 H 6.593088 8.630204 4.893830 3.489312 7.431952 40 H 5.103705 7.182369 2.528715 5.642978 6.180096 41 H 4.215584 4.531985 4.952705 10.747933 4.598492 42 H 7.154847 6.270297 8.285655 14.942880 7.170458 43 H 6.736187 6.136527 7.440090 14.699237 7.017249 44 H 3.260698 3.963286 4.084135 10.962302 4.120352 45 H 2.510911 4.179301 2.755029 9.206315 3.738938 46 H 5.626185 6.940569 3.005891 9.654586 6.647227 47 H 6.630827 7.919947 3.470579 10.541504 7.735752 48 H 6.094848 6.952461 4.187742 11.337939 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382167 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892664 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975924 2.527142 1.506716 2.481796 17 C 7.231250 4.806202 4.827131 3.916586 4.667185 18 C 6.671949 4.391131 4.280202 3.673765 4.351441 19 C 10.336896 8.958737 8.936018 8.923498 9.275023 20 C 7.371758 5.364806 5.292376 4.938437 5.488196 21 C 8.350963 6.398472 6.529384 6.144780 6.774788 22 C 9.221287 7.474603 7.595043 7.342055 7.890839 23 C 9.219810 7.666263 7.631695 7.541354 7.940113 24 C 8.340919 6.828335 6.606661 6.600963 6.881512 25 C 7.374090 5.634989 5.353982 5.240917 5.571468 26 C 3.312536 2.514833 1.525451 2.537102 2.999975 27 C 3.715946 3.580502 2.535355 3.621630 3.665334 28 C 4.381833 4.716009 3.805715 4.764998 4.657182 29 C 4.702328 5.073127 4.347236 5.118540 5.097987 30 C 4.384550 4.384827 3.844026 4.417014 4.640881 31 C 3.694737 3.103789 2.557414 3.121950 3.619507 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583177 4.880843 5.917543 34 H 4.342241 2.648811 1.931196 2.502541 3.100605 35 H 4.928399 2.743330 2.164447 1.092082 2.154363 36 H 8.155243 5.767174 5.886477 4.952468 5.664037 37 H 8.594297 6.547983 6.815910 6.306829 7.048565 38 H 10.055333 8.333205 8.554541 8.271958 8.869204 39 H 8.587964 7.285953 6.949537 7.077625 7.224037 40 H 6.829183 5.151116 4.640627 4.617628 4.799047 41 H 3.990298 3.823664 2.730554 3.865593 3.818442 42 H 5.532902 6.119875 5.430001 6.168892 6.061745 43 H 5.036893 5.061328 4.689296 5.087904 5.351953 44 H 2.734081 1.090068 2.183941 2.822211 4.232530 45 H 3.301205 1.089483 2.177270 2.732129 4.177780 46 H 6.056036 4.216842 2.778461 2.167588 1.091073 47 H 6.849180 4.713826 3.512335 2.172839 1.092061 48 H 5.884250 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158848 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306997 6.776829 27 C 4.879857 7.248542 6.572462 10.556401 7.393288 28 C 6.129544 8.535117 7.920949 11.893992 8.770885 29 C 6.575779 8.987956 8.559432 12.933106 9.559752 30 C 5.868211 8.213346 7.964284 12.739838 9.098863 31 C 4.528700 6.855399 6.612107 11.493212 7.768670 32 H 6.751823 7.928907 7.026126 8.816081 7.098800 33 H 5.744779 7.656044 7.228767 11.259727 8.076929 34 H 2.467274 4.218275 3.204009 7.109715 3.804243 35 H 2.119875 4.263837 4.331059 9.801467 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821451 2.743442 2.723897 4.582590 2.157506 38 H 6.860567 5.068647 4.645480 2.670945 3.401847 39 H 6.182567 5.870459 4.631784 2.673000 3.401125 40 H 3.779625 4.020345 2.684837 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804180 6.939062 42 H 7.639336 10.053450 9.635282 13.952134 10.629983 43 H 6.507179 8.765589 8.657462 13.625007 9.866911 44 H 3.397384 5.168254 5.019742 9.875360 6.133307 45 H 2.561053 3.946405 3.543887 8.121159 4.481846 46 H 2.769888 4.797995 4.201685 8.595266 5.103360 47 H 2.685930 4.466474 4.389508 9.436547 5.581861 48 H 3.436698 5.699855 5.407989 10.257098 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040462 9.082105 9.041512 7.941074 6.731898 27 C 8.716786 9.626873 9.388702 8.175427 7.089926 28 C 10.096954 11.008859 10.748985 9.515147 8.452057 29 C 10.847963 11.858896 11.725691 10.547454 9.403857 30 C 10.320659 11.430098 11.458566 10.375085 9.144391 31 C 8.965942 10.097704 10.184759 9.151931 7.891078 32 H 7.860129 8.297169 8.025995 7.273367 6.779046 33 H 9.084989 10.039378 10.093001 9.195283 8.148759 34 H 5.125506 6.013250 5.855765 4.742155 3.559092 35 H 6.797690 8.066537 8.396159 7.543697 6.170764 36 H 2.929152 4.245965 5.260103 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281458 9.077281 8.707456 7.441525 6.456923 42 H 11.924997 12.925361 12.764091 11.565594 10.443195 43 H 11.041033 12.202612 12.315040 11.278533 10.015378 44 H 7.088304 8.241852 8.554304 7.783702 6.553548 45 H 5.413190 6.510405 6.809721 6.096544 4.911492 46 H 6.457076 7.444776 7.323658 6.168446 4.938068 47 H 6.777593 7.933571 8.086906 7.122868 5.810662 48 H 7.837588 8.941639 8.944130 7.835860 6.553255 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481401 7.248878 7.254951 33 H 3.143351 3.631259 4.037488 4.053794 3.612003 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986285 5.041554 4.089582 36 H 7.308629 8.323804 9.604950 10.027238 9.208449 37 H 8.336677 9.153060 10.518471 11.155157 10.503833 38 H 10.057368 10.647604 12.031182 12.851068 12.375867 39 H 8.167585 8.218643 9.506701 10.631983 10.600611 40 H 5.917586 6.159557 7.500014 8.501782 8.334670 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903431 4.957169 4.024980 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319372 3.650644 4.732862 5.439516 5.223029 47 H 4.010415 4.727007 5.639300 5.963909 5.412873 48 H 2.673588 3.195733 3.931864 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953897 4.925414 0.000000 35 H 2.823179 7.125534 4.807306 3.501508 0.000000 36 H 7.853490 8.734454 8.586599 5.257772 5.208230 37 H 9.127857 8.318776 9.264426 5.652922 6.806471 38 H 11.028369 9.047210 10.877919 7.035127 8.933802 39 H 9.452451 7.325356 9.465572 5.024973 8.083097 40 H 7.139339 6.424807 7.563089 2.775594 5.630851 41 H 3.363095 5.297695 4.176874 3.177368 4.518861 42 H 3.383894 8.033407 4.818174 6.932242 6.048319 43 H 2.131928 8.044216 4.130810 6.555809 4.557423 44 H 2.788377 5.156168 2.700321 3.637924 2.575058 45 H 4.093895 4.587231 3.794581 2.552578 3.023262 46 H 4.244818 7.389570 6.232607 2.674063 3.059627 47 H 4.434442 8.579523 6.846443 3.908776 2.518377 48 H 3.076380 7.890697 5.746284 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741754 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829110 10.120244 7.382045 5.480855 42 H 11.088652 12.237539 13.922630 11.609456 9.521009 43 H 9.711310 11.140024 13.116341 11.557244 9.248378 44 H 6.064014 7.097130 9.046830 8.298524 6.114122 45 H 4.854893 5.511947 7.326719 6.668247 4.602306 46 H 5.806265 6.889200 8.469991 6.394382 4.056877 47 H 5.354074 6.961443 8.863529 7.541204 5.151359 48 H 6.693220 8.111947 9.929907 8.103395 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061998 1.771437 0.000000 46 H 3.491636 6.394376 6.056848 4.763876 4.403373 47 H 4.895422 6.878314 5.991850 4.922464 4.823801 48 H 3.557343 5.139903 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936232182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000023 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000314 -0.000000494 -0.000000501 2 9 0.000000148 0.000000111 -0.000000045 3 9 0.000000659 0.000000807 0.000000296 4 8 0.000000210 0.000000180 0.000000087 5 7 -0.000000412 0.000000424 0.000000926 6 7 -0.000000249 -0.000000076 -0.000000061 7 7 -0.000000016 0.000000569 0.000000962 8 7 -0.000000197 -0.000000110 -0.000000167 9 7 -0.000000461 -0.000000384 -0.000000114 10 6 -0.000000367 0.000000301 0.000000915 11 6 -0.000000341 -0.000000485 0.000000351 12 6 0.000000016 0.000000174 0.000000205 13 6 -0.000000075 0.000000184 0.000000022 14 6 0.000000239 0.000000134 -0.000000254 15 6 0.000000305 0.000000091 -0.000000345 16 6 0.000000311 -0.000000371 -0.000000145 17 6 -0.000000164 -0.000000658 -0.000000513 18 6 -0.000000012 -0.000000327 -0.000000463 19 6 -0.000000204 -0.000000536 -0.000000012 20 6 -0.000000256 -0.000000411 -0.000000271 21 6 -0.000000384 -0.000000654 -0.000000363 22 6 -0.000000526 -0.000000572 -0.000000266 23 6 -0.000000321 -0.000000419 -0.000000195 24 6 -0.000000168 -0.000000196 -0.000000221 25 6 -0.000000105 -0.000000186 -0.000000201 26 6 0.000000286 0.000000268 0.000000068 27 6 0.000000360 0.000000431 0.000000207 28 6 0.000000379 0.000000684 0.000000366 29 6 0.000000542 0.000000640 0.000000173 30 6 0.000000362 0.000000460 0.000000202 31 6 0.000000195 0.000000312 0.000000087 32 1 -0.000000365 0.000000284 0.000000838 33 1 -0.000000153 0.000000374 0.000000465 34 1 0.000000074 0.000000053 -0.000000001 35 1 0.000000102 -0.000000059 -0.000000269 36 1 -0.000000309 -0.000000701 -0.000000569 37 1 -0.000000451 -0.000000759 -0.000000356 38 1 -0.000000553 -0.000000762 -0.000000256 39 1 -0.000000015 -0.000000072 -0.000000058 40 1 0.000000056 -0.000000070 -0.000000110 41 1 0.000000339 0.000000503 0.000000204 42 1 0.000000578 0.000000782 0.000000289 43 1 0.000000347 0.000000449 0.000000127 44 1 -0.000000216 -0.000000069 0.000000150 45 1 -0.000000246 -0.000000155 0.000000076 46 1 0.000000449 0.000000145 -0.000000328 47 1 0.000000434 -0.000000028 -0.000000563 48 1 0.000000489 0.000000193 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 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 0.000000487 RMS 0.000000101 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= -2.41D-11 DEPred=-1.09D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.59764867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.15998 0.84002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 -0.00000 0.00000 -0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 -0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.189648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973906 7.928241 6.666792 2 9 0 -2.010739 10.807687 2.820762 3 9 0 2.349011 9.406349 -0.071952 4 8 0 1.087310 8.425768 4.448297 5 7 0 1.127538 11.186772 5.096721 6 7 0 2.119172 10.907668 5.972498 7 7 0 2.735346 12.581987 4.589403 8 7 0 -0.487349 7.382558 6.488943 9 7 0 3.761472 4.252740 11.999761 10 6 0 3.055893 11.767492 5.628251 11 6 0 1.517486 12.184089 4.282642 12 6 0 -0.104799 10.428550 5.106726 13 6 0 -0.056365 9.192570 4.169300 14 6 0 -1.346837 8.332258 4.367487 15 6 0 -1.354432 7.107847 3.441628 16 6 0 -1.471174 7.876925 5.798362 17 6 0 -2.190569 7.235625 8.031522 18 6 0 -0.870983 7.018644 7.765211 19 6 0 2.981975 4.723811 11.286253 20 6 0 0.123611 6.437373 8.684355 21 6 0 -0.112492 6.380315 10.061752 22 6 0 0.818371 5.817793 10.916925 23 6 0 2.013415 5.306423 10.402804 24 6 0 2.264328 5.366723 9.029866 25 6 0 1.324691 5.928422 8.182157 26 6 0 0.058721 9.653788 2.719805 27 6 0 1.168856 9.310344 1.952774 28 6 0 1.266855 9.753451 0.645387 29 6 0 0.295524 10.538313 0.050609 30 6 0 -0.817125 10.888809 0.804696 31 6 0 -0.912045 10.444212 2.109792 32 1 0 4.002415 11.814537 6.147858 33 1 0 0.888639 12.583476 3.500067 34 1 0 0.945319 8.005932 5.317357 35 1 0 -2.208103 8.961271 4.132529 36 1 0 -2.740515 7.011521 8.932598 37 1 0 -1.024879 6.794547 10.475509 38 1 0 0.629593 5.779392 11.983387 39 1 0 3.192200 4.971501 8.633069 40 1 0 1.514448 5.970882 7.116927 41 1 0 1.950849 8.701008 2.384537 42 1 0 0.412442 10.864227 -0.975668 43 1 0 -1.611959 11.500808 0.395487 44 1 0 -0.927131 11.085603 4.823357 45 1 0 -0.254332 10.104958 6.136242 46 1 0 -0.464721 6.500677 3.615411 47 1 0 -2.238558 6.494287 3.627268 48 1 0 -1.365828 7.414833 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900086 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654323 4.233239 4.794380 0.000000 5 N 5.468545 3.895186 5.601525 2.836408 0.000000 6 N 5.941252 5.196114 6.232348 3.089944 1.352118 7 N 7.653003 5.366709 5.653509 4.473264 2.188389 8 N 2.551933 5.244786 7.428729 2.780661 4.360985 9 N 9.344259 12.670429 13.201553 9.032714 10.132639 10 C 7.223357 5.871454 6.210233 4.053977 2.082861 11 C 6.630914 4.059551 5.231612 3.786485 1.345149 12 C 4.113043 3.000331 5.821064 2.421939 1.446947 13 C 4.043270 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993471 5.875506 2.437282 3.847409 15 C 3.701004 3.808547 5.598557 2.951678 5.053428 16 C 1.736377 4.212671 7.168929 2.944443 4.266227 17 C 1.719250 6.320125 9.538664 5.000043 5.935861 18 C 2.540900 6.332729 8.802876 4.100833 5.337435 19 C 8.190256 11.558774 12.301855 8.003242 9.138879 20 C 3.985958 7.618190 9.510002 4.777722 6.036206 21 C 4.702076 8.696948 10.858538 6.093791 7.020772 22 C 6.074454 9.922235 11.660875 6.979758 7.924411 23 C 6.760553 10.195346 11.253557 6.785584 7.969805 24 C 6.291629 9.296949 9.958356 5.633286 7.115820 25 C 4.977302 7.979779 9.015295 4.498311 6.099921 26 C 5.268115 2.371569 3.619470 2.356631 3.023597 27 C 6.426091 3.620120 2.345527 2.648916 3.661569 28 C 7.587672 4.072628 1.343918 4.032010 4.678482 29 C 7.827868 3.614576 2.348014 4.942613 5.155190 30 C 6.912368 2.344316 3.604249 4.792625 4.721437 31 C 5.598895 1.358205 4.058528 3.679693 3.692294 32 H 8.002602 6.945599 6.871619 4.782269 3.124724 33 H 6.827782 3.467171 4.998614 4.269091 2.134750 34 H 4.145760 4.777143 5.742489 0.975546 3.193686 35 H 2.841847 2.273529 6.216353 3.353538 4.124200 36 H 2.455346 7.231735 10.616986 6.063109 6.863564 37 H 4.426092 8.698985 11.377766 6.591624 7.270206 38 H 6.772661 10.780018 12.705999 7.999400 8.770056 39 H 7.115435 9.742410 9.805929 5.820210 7.442996 40 H 4.917234 7.367405 8.011174 3.651096 5.606821 41 H 6.571765 4.508056 2.586576 2.254010 3.769987 42 H 8.859716 4.504208 2.586969 5.985058 6.122851 43 H 7.344889 2.553704 4.504946 5.759096 5.450235 44 H 4.190044 2.293868 6.125117 3.357583 2.075242 45 H 3.523586 3.817224 6.768096 2.732918 2.039728 46 H 4.200580 4.644564 5.473268 2.609306 5.166145 47 H 3.440300 4.394061 6.573441 3.932697 5.958969 48 H 4.593688 3.479808 4.883601 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414416 6.405317 0.000000 9 N 9.127602 11.195656 7.630030 0.000000 10 C 1.317288 1.358439 5.702894 9.877525 0.000000 11 C 2.201565 1.317425 5.651711 11.291399 2.085883 12 C 2.434166 3.601575 3.366740 10.030085 3.471992 13 C 3.305457 4.411155 2.973657 10.014686 4.294754 14 C 4.606736 5.896920 2.478150 10.049323 5.724891 15 C 5.736713 6.928917 3.180162 10.371391 6.778243 16 C 4.701735 6.426042 1.299697 8.886656 5.971582 17 C 6.024728 8.043408 2.302628 7.750569 7.337499 18 C 5.222964 7.351337 1.381473 6.858664 6.522155 19 C 8.198811 10.327611 6.489940 1.156987 9.035037 20 C 5.596425 7.832374 2.467080 5.385032 6.807953 21 C 6.496095 8.747430 3.729608 4.825977 7.662655 22 C 7.214310 9.458682 4.874466 3.504821 8.268948 23 C 7.142320 9.340806 5.087481 2.591568 8.101144 24 C 6.330137 8.485258 4.253423 3.507516 7.291598 25 C 5.505151 7.692059 2.874887 4.829069 6.604108 26 C 4.049406 4.385667 4.434307 11.357784 4.680795 27 C 4.428625 4.484345 5.199635 11.543091 4.807037 28 C 5.516953 5.070734 6.545649 12.860900 5.664446 29 C 6.207325 5.543463 7.212754 13.939277 6.343547 30 C 5.943767 5.459937 6.686793 13.796029 6.248121 31 C 4.931893 4.901226 5.360136 12.569311 5.465816 32 H 2.097562 2.150169 6.317971 9.564706 1.080791 33 H 3.230396 2.144058 6.154370 12.243330 3.145152 34 H 3.198002 4.967333 1.952881 8.165273 4.324409 35 H 5.089132 6.144592 3.317532 10.940724 6.149936 36 H 6.896282 8.937477 3.344529 7.700272 8.193675 37 H 6.861481 9.070832 4.065391 5.629679 8.054737 38 H 8.040450 10.265500 5.831519 3.484193 9.062672 39 H 6.593035 8.630148 4.893828 3.489312 7.431892 40 H 5.103652 7.182318 2.528711 5.642978 6.180040 41 H 4.215584 4.531983 4.952704 10.747929 4.598491 42 H 7.154847 6.270295 8.285654 14.942875 7.170458 43 H 6.736187 6.136526 7.440090 14.699232 7.017248 44 H 3.260698 3.963287 4.084132 10.962290 4.120353 45 H 2.510912 4.179302 2.755024 9.206302 3.738939 46 H 5.626183 6.940564 3.005896 9.654597 6.647224 47 H 6.630826 7.919945 3.470582 10.541514 7.735750 48 H 6.094849 6.952460 4.187746 11.337947 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800848 2.546286 1.563563 0.000000 15 C 5.892661 3.919338 2.561358 1.535075 0.000000 16 C 5.457212 2.975925 2.527143 1.506716 2.481795 17 C 7.231256 4.806208 4.827133 3.916586 4.667181 18 C 6.671948 4.391132 4.280203 3.673765 4.351443 19 C 10.336878 8.958726 8.936013 8.923498 9.275031 20 C 7.371751 5.364802 5.292375 4.938437 5.488200 21 C 8.350972 6.398480 6.529389 6.144782 6.774789 22 C 9.221291 7.474606 7.595046 7.342057 7.890842 23 C 9.219795 7.666254 7.631691 7.541354 7.940120 24 C 8.340887 6.828315 6.606651 6.600962 6.881522 25 C 7.374060 5.634969 5.353971 5.240916 5.571478 26 C 3.312534 2.514833 1.525451 2.537102 2.999974 27 C 3.715943 3.580502 2.535355 3.621629 3.665333 28 C 4.381831 4.716009 3.805715 4.764998 4.657181 29 C 4.702326 5.073128 4.347236 5.118541 5.097986 30 C 4.384549 4.384827 3.844026 4.417015 4.640881 31 C 3.694736 3.103789 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221408 6.626498 7.627085 33 H 1.080455 2.865655 3.583175 4.880842 5.917541 34 H 4.342236 2.648810 1.931196 2.502542 3.100608 35 H 4.928398 2.743330 2.164446 1.092082 2.154363 36 H 8.155252 5.767181 5.886480 4.952467 5.664033 37 H 8.594323 6.548003 6.815923 6.306833 7.048563 38 H 10.055345 8.333214 8.554547 8.271961 8.869205 39 H 8.587917 7.285924 6.949521 7.077622 7.224050 40 H 6.829138 5.151084 4.640607 4.617626 4.799061 41 H 3.990296 3.823664 2.730554 3.865592 3.818441 42 H 5.532900 6.119875 5.430001 6.168892 6.061744 43 H 5.036892 5.061328 4.689296 5.087905 5.351953 44 H 2.734081 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089483 2.177269 2.732128 4.177779 46 H 6.056032 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713826 3.512335 2.172839 1.092061 48 H 5.884248 4.246039 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533540 1.473743 4.228050 0.000000 21 C 4.718300 3.028497 2.501374 3.717409 1.398650 22 C 5.973419 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540552 4.933112 3.762761 2.453494 2.418334 25 C 4.158847 3.753468 2.486646 3.719286 1.397793 26 C 3.869798 6.254690 5.767534 10.306993 6.776828 27 C 4.879856 7.248543 6.572462 10.556397 7.393287 28 C 6.129544 8.535117 7.920948 11.893988 8.770884 29 C 6.575779 8.987957 8.559433 12.933102 9.559751 30 C 5.868213 8.213349 7.964285 12.739834 9.098862 31 C 4.528702 6.855402 6.612108 11.493207 7.768670 32 H 6.751823 7.928914 7.026125 8.816053 7.098791 33 H 5.744780 7.656051 7.228767 11.259710 8.076924 34 H 2.467275 4.218276 3.204010 7.109712 3.804242 35 H 2.119875 4.263837 4.331059 9.801466 5.703164 36 H 3.490500 1.079167 2.204086 6.596983 2.931635 37 H 4.821454 2.743439 2.723897 4.582590 2.157506 38 H 6.860569 5.068646 4.645480 2.670945 3.401848 39 H 6.182565 5.870462 4.631784 2.673000 3.401125 40 H 3.779623 4.020349 2.684838 4.592613 2.146828 41 H 4.903423 7.154518 6.304343 9.804176 6.939060 42 H 7.639337 10.053452 9.635282 13.952129 10.629982 43 H 6.507181 8.765592 8.657463 13.625003 9.866910 44 H 3.397386 5.168261 5.019742 9.875350 6.133304 45 H 2.561054 3.946412 3.543887 8.121148 4.481842 46 H 2.769888 4.797993 4.201687 8.595276 5.103365 47 H 2.685929 4.466468 4.389508 9.436556 5.581864 48 H 3.436698 5.699852 5.407990 10.257106 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040468 9.082109 9.041509 7.941064 6.731888 27 C 8.716791 9.626877 9.388699 8.175417 7.089915 28 C 10.096959 11.008862 10.748981 9.515137 8.452047 29 C 10.847968 11.858899 11.725688 10.547445 9.403848 30 C 10.320664 11.430101 11.458562 10.375076 9.144383 31 C 8.965948 10.097707 10.184755 9.151922 7.891069 32 H 7.860140 8.297173 8.025972 7.273322 6.779007 33 H 9.084998 10.039382 10.092987 9.195255 8.148733 34 H 5.125512 6.013254 5.855762 4.742144 3.559080 35 H 6.797691 8.066538 8.396159 7.543695 6.170761 36 H 2.929149 4.245964 5.260106 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281463 9.077284 8.707453 7.441514 6.456912 42 H 11.925002 12.925365 12.764088 11.565585 10.443186 43 H 11.041038 12.202615 12.315037 11.278524 10.015370 44 H 7.088311 8.241855 8.554295 7.783683 6.553530 45 H 5.413198 6.510408 6.809711 6.096522 4.911470 46 H 6.457078 7.444781 7.323667 6.168459 4.938081 47 H 6.777590 7.933571 8.086914 7.122882 5.810676 48 H 7.837589 8.941642 8.944137 7.835870 6.553264 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481400 7.248877 7.254951 33 H 3.143349 3.631257 4.037485 4.053792 3.612000 34 H 3.201369 3.615505 4.998451 5.879951 5.637490 35 H 2.759323 4.034482 4.986286 5.041556 4.089584 36 H 7.308631 8.323804 9.604950 10.027239 9.208451 37 H 8.336689 9.153071 10.518482 11.155168 10.503844 38 H 10.057375 10.647611 12.031188 12.851074 12.375874 39 H 8.167570 8.218627 9.506686 10.631968 10.600596 40 H 5.917568 6.159539 7.499998 8.501767 8.334656 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973028 4.903432 4.957170 4.024980 45 H 3.460288 4.489797 5.708508 6.125770 5.418167 46 H 3.319369 3.650640 4.732858 5.439512 5.223027 47 H 4.010415 4.727006 5.639299 5.963909 5.412874 48 H 2.673589 3.195733 3.931864 4.243825 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506588 0.000000 33 H 3.122783 4.159047 0.000000 34 H 4.436608 4.953892 4.925410 0.000000 35 H 2.823181 7.125533 4.807306 3.501509 0.000000 36 H 7.853493 8.734463 8.586608 5.257774 5.208229 37 H 9.127870 8.318807 9.264450 5.652934 6.806475 38 H 11.028376 9.047226 10.877931 7.035134 8.933803 39 H 9.452436 7.325290 9.465531 5.024957 8.083094 40 H 7.139324 6.424747 7.563049 2.775570 5.630847 41 H 3.363095 5.297694 4.176871 3.177366 4.518861 42 H 3.383894 8.033406 4.818172 6.932242 6.048320 43 H 2.131928 8.044215 4.130808 6.555809 4.557425 44 H 2.788377 5.156169 2.700322 3.637923 2.575057 45 H 4.093895 4.587232 3.794582 2.552576 3.023261 46 H 4.244816 7.389567 6.232602 2.674066 3.059627 47 H 4.434443 8.579521 6.846442 3.908778 2.518378 48 H 3.076380 7.890698 5.746282 3.772782 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317554 0.000000 38 H 4.709892 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230454 8.829121 10.120251 7.382028 5.480835 42 H 11.088653 12.237550 13.922637 11.609441 9.520995 43 H 9.711313 11.140035 13.116348 11.557230 9.248365 44 H 6.064023 7.097150 9.046839 8.298497 6.114094 45 H 4.854901 5.511969 7.326729 6.668217 4.602272 46 H 5.806262 6.889200 8.469994 6.394399 4.056896 47 H 5.354066 6.961434 8.863526 7.541223 5.151381 48 H 6.693216 8.111947 9.929909 8.103408 5.716842 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183338 6.061997 1.771437 0.000000 46 H 3.491632 6.394372 6.056846 4.763875 4.403373 47 H 4.895420 6.878314 5.991852 4.922464 4.823800 48 H 3.557344 5.139903 4.555417 4.423386 4.740550 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724198 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4939014984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000003 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3473. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3473. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000012 -0.000000433 -0.000000469 2 9 0.000000133 0.000000077 -0.000000006 3 9 0.000000615 0.000000861 0.000000362 4 8 0.000000130 0.000000197 0.000000092 5 7 -0.000000304 0.000000157 0.000000508 6 7 -0.000000216 -0.000000014 0.000000447 7 7 -0.000000292 0.000000351 0.000000936 8 7 0.000000005 -0.000000258 -0.000000282 9 7 -0.000000407 -0.000000491 -0.000000066 10 6 -0.000000372 0.000000357 0.000000661 11 6 -0.000000017 0.000000189 0.000000461 12 6 -0.000000173 -0.000000029 0.000000184 13 6 0.000000097 0.000000117 -0.000000034 14 6 0.000000140 -0.000000034 -0.000000215 15 6 0.000000412 0.000000113 -0.000000364 16 6 -0.000000017 -0.000000210 -0.000000347 17 6 -0.000000250 -0.000000566 -0.000000463 18 6 -0.000000178 -0.000000336 -0.000000279 19 6 -0.000000412 -0.000000381 -0.000000189 20 6 -0.000000192 -0.000000411 -0.000000225 21 6 -0.000000347 -0.000000531 -0.000000299 22 6 -0.000000307 -0.000000602 -0.000000279 23 6 -0.000000342 -0.000000437 -0.000000164 24 6 -0.000000161 -0.000000329 -0.000000057 25 6 -0.000000119 -0.000000283 -0.000000187 26 6 0.000000206 0.000000317 0.000000105 27 6 0.000000377 0.000000509 0.000000182 28 6 0.000000474 0.000000659 0.000000262 29 6 0.000000494 0.000000647 0.000000244 30 6 0.000000353 0.000000427 0.000000129 31 6 0.000000212 0.000000274 0.000000096 32 1 -0.000000430 0.000000263 0.000000845 33 1 -0.000000171 0.000000281 0.000000523 34 1 0.000000062 0.000000057 0.000000036 35 1 0.000000138 -0.000000081 -0.000000283 36 1 -0.000000270 -0.000000691 -0.000000553 37 1 -0.000000434 -0.000000650 -0.000000383 38 1 -0.000000523 -0.000000693 -0.000000299 39 1 -0.000000108 -0.000000158 -0.000000072 40 1 0.000000004 -0.000000120 -0.000000194 41 1 0.000000369 0.000000523 0.000000213 42 1 0.000000574 0.000000770 0.000000283 43 1 0.000000347 0.000000406 0.000000105 44 1 -0.000000197 -0.000000017 0.000000129 45 1 -0.000000211 -0.000000137 0.000000142 46 1 0.000000417 0.000000143 -0.000000336 47 1 0.000000415 -0.000000019 -0.000000557 48 1 0.000000487 0.000000219 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000936 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000092 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= 5.18D-11 DEPred=-3.19D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.49355677D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37116 0.62884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 0.00000 3.28128 R2 3.24891 -0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84352 0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 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-0.00000 -0.00000 3.13956 D97 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 -0.00000 0.00000 0.00000 -3.12506 D102 0.01319 0.00000 0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13803 D108 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D111 0.00387 -0.00000 -0.00000 0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 0.00000 0.00000 -3.13757 D113 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D116 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 -0.00000 0.00000 0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.520902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973916 7.928205 6.666776 2 9 0 -2.010737 10.807698 2.820772 3 9 0 2.349000 9.406353 -0.071959 4 8 0 1.087304 8.425760 4.448290 5 7 0 1.127544 11.186755 5.096731 6 7 0 2.119171 10.907643 5.972513 7 7 0 2.735366 12.581959 4.589423 8 7 0 -0.487351 7.382556 6.488937 9 7 0 3.761488 4.252793 11.999772 10 6 0 3.055899 11.767462 5.628273 11 6 0 1.517506 12.184067 4.282652 12 6 0 -0.104798 10.428542 5.106729 13 6 0 -0.056369 9.192566 4.169297 14 6 0 -1.346842 8.332256 4.367481 15 6 0 -1.354441 7.107851 3.441615 16 6 0 -1.471180 7.876914 5.798354 17 6 0 -2.190578 7.235593 8.031507 18 6 0 -0.870987 7.018632 7.765202 19 6 0 2.981987 4.723853 11.286260 20 6 0 0.123610 6.437373 8.684350 21 6 0 -0.112487 6.380334 10.061748 22 6 0 0.818380 5.817825 10.916925 23 6 0 2.013423 5.306450 10.402807 24 6 0 2.264330 5.366732 9.029868 25 6 0 1.324689 5.928417 8.182154 26 6 0 0.058717 9.653790 2.719805 27 6 0 1.168849 9.310344 1.952770 28 6 0 1.266848 9.753457 0.645384 29 6 0 0.295520 10.538329 0.050613 30 6 0 -0.817125 10.888825 0.804704 31 6 0 -0.912046 10.444222 2.109797 32 1 0 4.002419 11.814500 6.147887 33 1 0 0.888667 12.583458 3.500072 34 1 0 0.945315 8.005924 5.317351 35 1 0 -2.208107 8.961273 4.132528 36 1 0 -2.740524 7.011477 8.932580 37 1 0 -1.024873 6.794573 10.475502 38 1 0 0.629607 5.779440 11.983389 39 1 0 3.192201 4.971505 8.633072 40 1 0 1.514442 5.970864 7.116923 41 1 0 1.950840 8.701001 2.384527 42 1 0 0.412438 10.864248 -0.975663 43 1 0 -1.611958 11.500831 0.395500 44 1 0 -0.927126 11.085601 4.823361 45 1 0 -0.254336 10.104946 6.136243 46 1 0 -0.464732 6.500677 3.615393 47 1 0 -2.238569 6.494291 3.627253 48 1 0 -1.365838 7.414844 2.394490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900096 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654327 4.233238 4.794380 0.000000 5 N 5.468562 3.895187 5.601530 2.836404 0.000000 6 N 5.941262 5.196115 6.232362 3.089943 1.352118 7 N 7.653021 5.366714 5.653515 4.473255 2.188389 8 N 2.551934 5.244782 7.428728 2.780658 4.360970 9 N 9.344259 12.670415 13.201552 9.032707 10.132595 10 C 7.223369 5.871458 6.210248 4.053973 2.082861 11 C 6.630934 4.059555 5.231607 3.786473 1.345149 12 C 4.113061 3.000327 5.821066 2.421939 1.446947 13 C 4.043277 2.871712 4.880549 1.404926 2.497713 14 C 2.845591 2.993473 5.875504 2.437281 3.847409 15 C 3.700993 3.808549 5.598552 2.951678 5.053427 16 C 1.736377 4.212673 7.168927 2.944443 4.266226 17 C 1.719250 6.320129 9.538664 5.000045 5.935867 18 C 2.540900 6.332728 8.802875 4.100832 5.337426 19 C 8.190256 11.558761 12.301854 8.003236 9.138837 20 C 3.985957 7.618184 9.510002 4.777719 6.036185 21 C 4.702076 8.696933 10.858532 6.093782 7.020738 22 C 6.074454 9.922220 11.660870 6.979749 7.924371 23 C 6.760553 10.195335 11.253556 6.785578 7.969769 24 C 6.291628 9.296945 9.958361 5.633285 7.115794 25 C 4.977301 7.979779 9.015300 4.498313 6.099904 26 C 5.268120 2.371569 3.619470 2.356631 3.023599 27 C 6.426093 3.620120 2.345527 2.648916 3.661573 28 C 7.587673 4.072628 1.343918 4.032010 4.678486 29 C 7.827871 3.614576 2.348014 4.942613 5.155194 30 C 6.912373 2.344316 3.604249 4.792625 4.721440 31 C 5.598902 1.358205 4.058528 3.679693 3.692296 32 H 8.002611 6.945602 6.871641 4.782267 3.124724 33 H 6.827807 3.467177 4.998597 4.269077 2.134750 34 H 4.145764 4.777142 5.742490 0.975546 3.193676 35 H 2.841849 2.273532 6.216352 3.353538 4.124200 36 H 2.455347 7.231741 10.616986 6.063112 6.863573 37 H 4.426092 8.698966 11.377756 6.591612 7.270168 38 H 6.772661 10.779998 12.705991 7.999389 8.770009 39 H 7.115434 9.742410 9.805938 5.820213 7.442974 40 H 4.917232 7.367412 8.011185 3.651104 5.606816 41 H 6.571764 4.508056 2.586576 2.254011 3.769992 42 H 8.859718 4.504208 2.586969 5.985059 6.122855 43 H 7.344896 2.553704 4.504946 5.759096 5.450237 44 H 4.190069 2.293863 6.125115 3.357583 2.075243 45 H 3.523604 3.817218 6.768098 2.732920 2.039727 46 H 4.200569 4.644565 5.473262 2.609306 5.166143 47 H 3.440283 4.394064 6.573435 3.932697 5.958968 48 H 4.593678 3.479809 4.883595 3.355287 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414396 6.405299 0.000000 9 N 9.127545 11.195589 7.630030 0.000000 10 C 1.317288 1.358439 5.702874 9.877454 0.000000 11 C 2.201565 1.317425 5.651695 11.291346 2.085883 12 C 2.434165 3.601575 3.366731 10.030059 3.471991 13 C 3.305458 4.411153 2.973653 10.014675 4.294754 14 C 4.606733 5.896919 2.478151 10.049324 5.724890 15 C 5.736711 6.928914 3.180170 10.371410 6.778242 16 C 4.701730 6.426040 1.299697 8.886656 5.971577 17 C 6.024727 8.043413 2.302628 7.750568 7.337499 18 C 5.222948 7.351323 1.381473 6.858664 6.522138 19 C 8.198757 10.327550 6.489940 1.156987 9.034972 20 C 5.596395 7.832345 2.467080 5.385032 6.807920 21 C 6.496050 8.747386 3.729605 4.825977 7.662605 22 C 7.214258 9.458627 4.874464 3.504820 8.268888 23 C 7.142272 9.340753 5.087481 2.591568 8.101087 24 C 6.330102 8.485218 4.253425 3.507517 7.291555 25 C 5.505125 7.692031 2.874890 4.829070 6.604078 26 C 4.049411 4.385669 4.434304 11.357776 4.680801 27 C 4.428636 4.484348 5.199633 11.543087 4.807048 28 C 5.516965 5.070740 6.545647 12.860896 5.664459 29 C 6.207334 5.543470 7.212753 13.939271 6.343560 30 C 5.943773 5.459944 6.686792 13.796020 6.248131 31 C 4.931897 4.901232 5.360134 12.569301 5.465823 32 H 2.097562 2.150169 6.317949 9.564623 1.080791 33 H 3.230396 2.144058 6.154358 12.243283 3.145152 34 H 3.197991 4.967319 1.952879 8.165267 4.324396 35 H 5.089130 6.144595 3.317531 10.940721 6.149936 36 H 6.896285 8.937486 3.344529 7.700270 8.193678 37 H 6.861433 9.070786 4.065385 5.629679 8.054685 38 H 8.040392 10.265438 5.831516 3.484193 9.062604 39 H 6.593004 8.630110 4.893832 3.489312 7.431852 40 H 5.103642 7.182303 2.528718 5.642978 6.180025 41 H 4.215596 4.531984 4.952702 10.747927 4.598503 42 H 7.154857 6.270303 8.285653 14.942870 7.170471 43 H 6.736191 6.136534 7.440088 14.699222 7.017257 44 H 3.260697 3.963289 4.084127 10.962265 4.120353 45 H 2.510909 4.179302 2.755013 9.206275 3.738937 46 H 5.626182 6.940558 3.005907 9.654622 6.647221 47 H 6.630823 7.919943 3.470593 10.541541 7.735748 48 H 6.094849 6.952459 4.187753 11.337966 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457212 2.975928 2.527144 1.506716 2.481795 17 C 7.231265 4.806217 4.827137 3.916586 4.667178 18 C 6.671939 4.391128 4.280201 3.673766 4.351448 19 C 10.336829 8.958701 8.936004 8.923499 9.275049 20 C 7.371728 5.364790 5.292370 4.938438 5.488210 21 C 8.350937 6.398458 6.529378 6.144779 6.774799 22 C 9.221247 7.474580 7.595034 7.342055 7.890855 23 C 9.219753 7.666233 7.631682 7.541355 7.940135 24 C 8.340855 6.828302 6.606648 6.600966 6.881539 25 C 7.374039 5.634962 5.353971 5.240921 5.571492 26 C 3.312531 2.514833 1.525451 2.537101 2.999972 27 C 3.715939 3.580504 2.535355 3.621628 3.665328 28 C 4.381827 4.716010 3.805715 4.764996 4.657177 29 C 4.702325 5.073127 4.347236 5.118540 5.097984 30 C 4.384550 4.384825 3.844026 4.417015 4.640881 31 C 3.694737 3.103787 2.557414 3.121952 3.619506 32 H 3.128973 4.458040 5.221409 6.626496 7.627084 33 H 1.080455 2.865656 3.583169 4.880841 5.917535 34 H 4.342221 2.648806 1.931196 2.502544 3.100613 35 H 4.928401 2.743329 2.164446 1.092082 2.154363 36 H 8.155265 5.767193 5.886484 4.952468 5.664028 37 H 8.594285 6.547976 6.815907 6.306826 7.048570 38 H 10.055295 8.333184 8.554532 8.271957 8.869218 39 H 8.587888 7.285915 6.949522 7.077629 7.224069 40 H 6.829128 5.151088 4.640615 4.617634 4.799075 41 H 3.990289 3.823667 2.730554 3.865589 3.818435 42 H 5.532899 6.119875 5.430001 6.168892 6.061742 43 H 5.036895 5.061326 4.689296 5.087906 5.351954 44 H 2.734085 1.090068 2.183941 2.822215 4.232531 45 H 3.301207 1.089483 2.177269 2.732127 4.177779 46 H 6.056024 4.216842 2.778459 2.167588 1.091073 47 H 6.849175 4.713826 3.512335 2.172839 1.092061 48 H 5.884244 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028499 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793469 24 C 5.540553 4.933110 3.762761 2.453494 2.418334 25 C 4.158849 3.753465 2.486646 3.719286 1.397793 26 C 3.869798 6.254693 5.767533 10.306985 6.776824 27 C 4.879855 7.248543 6.572461 10.556392 7.393285 28 C 6.129543 8.535118 7.920947 11.893984 8.770882 29 C 6.575779 8.987959 8.559432 12.933097 9.559749 30 C 5.868214 8.213352 7.964284 12.739826 9.098859 31 C 4.528703 6.855406 6.612107 11.493198 7.768666 32 H 6.751817 7.928910 7.026104 8.815976 7.098753 33 H 5.744783 7.656063 7.228762 11.259667 8.076906 34 H 2.467276 4.218279 3.204009 7.109705 3.804239 35 H 2.119875 4.263838 4.331058 9.801464 5.703162 36 H 3.490500 1.079167 2.204085 6.596982 2.931634 37 H 4.821449 2.743443 2.723896 4.582590 2.157506 38 H 6.860566 5.068648 4.645480 2.670945 3.401847 39 H 6.182568 5.870459 4.631784 2.673000 3.401125 40 H 3.779628 4.020345 2.684838 4.592614 2.146828 41 H 4.903422 7.154518 6.304342 9.804174 6.939059 42 H 7.639337 10.053453 9.635281 13.952125 10.629980 43 H 6.507183 8.765595 8.657463 13.624993 9.866907 44 H 3.397393 5.168275 5.019743 9.875326 6.133295 45 H 2.561055 3.946422 3.543882 8.121122 4.481828 46 H 2.769888 4.797990 4.201694 8.595300 5.103379 47 H 2.685928 4.466462 4.389514 9.436581 5.581878 48 H 3.436698 5.699849 5.407994 10.257124 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040458 9.082098 9.041502 7.941064 6.731890 27 C 8.716784 9.626869 9.388695 8.175419 7.089919 28 C 10.096952 11.008855 10.748978 9.515140 8.452052 29 C 10.847959 11.858890 11.725683 10.547447 9.403852 30 C 10.320653 11.430089 11.458555 10.375076 9.144386 31 C 8.965936 10.097694 10.184747 9.151921 7.891071 32 H 7.860084 8.297104 8.025906 7.273272 6.778971 33 H 9.084968 10.039344 10.092951 9.195228 8.148716 34 H 5.125504 6.013246 5.855756 4.742143 3.559081 35 H 6.797685 8.066532 8.396156 7.543697 6.170764 36 H 2.929153 4.245966 5.260104 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141650 1.082832 41 H 8.281457 9.077278 8.707451 7.441517 6.456916 42 H 11.924993 12.925356 12.764084 11.565588 10.443191 43 H 11.041027 12.202602 12.315029 11.278524 10.015372 44 H 7.088291 8.241831 8.554275 7.783673 6.553526 45 H 5.413174 6.510380 6.809688 6.096509 4.911462 46 H 6.457093 7.444799 7.323689 6.168480 4.938099 47 H 6.777606 7.933591 8.086936 7.122903 5.810692 48 H 7.837598 8.941654 8.944152 7.835887 6.553278 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654485 5.647913 6.481418 7.248893 7.254962 33 H 3.143340 3.631242 4.037470 4.053781 3.611996 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759323 4.034480 4.986286 5.041556 4.089585 36 H 7.308635 8.323805 9.604952 10.027242 9.208456 37 H 8.336674 9.153059 10.518469 11.155154 10.503828 38 H 10.057360 10.647600 12.031178 12.851061 12.375857 39 H 8.167573 8.218633 9.506693 10.631975 10.600600 40 H 5.917578 6.159549 7.500008 8.501778 8.334666 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903429 4.957166 4.024975 45 H 3.460288 4.489799 5.708509 6.125769 5.418164 46 H 3.319367 3.650634 4.732853 5.439510 5.223025 47 H 4.010413 4.727001 5.639295 5.963908 5.412874 48 H 2.673587 3.195728 3.931860 4.243822 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506596 0.000000 33 H 3.122781 4.159047 0.000000 34 H 4.436608 4.953880 4.925396 0.000000 35 H 2.823182 7.125532 4.807311 3.501509 0.000000 36 H 7.853498 8.734462 8.586626 5.257777 5.208231 37 H 9.127852 8.318749 9.264418 5.652923 6.806464 38 H 11.028359 9.047148 10.877887 7.035124 8.933795 39 H 9.452439 7.325243 9.465505 5.024958 8.083098 40 H 7.139333 6.424729 7.563041 2.775578 5.630855 41 H 3.363095 5.297710 4.176855 3.177368 4.518859 42 H 3.383894 8.033424 4.818161 6.932243 6.048321 43 H 2.131928 8.044226 4.130808 6.555810 4.557426 44 H 2.788373 5.156169 2.700328 3.637921 2.575060 45 H 4.093892 4.587229 3.794585 2.552575 3.023257 46 H 4.244815 7.389565 6.232592 2.674072 3.059627 47 H 4.434443 8.579519 6.846439 3.908783 2.518378 48 H 3.076380 7.890700 5.746275 3.772787 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317567 0.000000 38 H 4.709897 2.457950 0.000000 39 H 6.280797 4.949933 4.294679 0.000000 40 H 4.741753 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829111 10.120243 7.382035 5.480845 42 H 11.088655 12.237536 13.922624 11.609448 9.521006 43 H 9.711318 11.140018 13.116330 11.557234 9.248375 44 H 6.064040 7.097125 9.046809 8.298490 6.114100 45 H 4.854913 5.511939 7.326696 6.668207 4.602275 46 H 5.806257 6.889211 8.470013 6.394422 4.056913 47 H 5.354058 6.961447 8.863547 7.541245 5.151394 48 H 6.693211 8.111951 9.929921 8.103427 5.716858 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955846 4.499708 0.000000 45 H 4.572661 7.183337 6.061994 1.771437 0.000000 46 H 3.491624 6.394370 6.056846 4.763877 4.403374 47 H 4.895414 6.878312 5.991854 4.922467 4.823799 48 H 3.557338 5.139901 4.555418 4.423386 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306990 0.0724200 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4945228909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000035 -0.000006 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2745 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 1319. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000031 -0.000000363 -0.000000449 2 9 0.000000060 0.000000079 -0.000000040 3 9 0.000000582 0.000000876 0.000000387 4 8 0.000000105 0.000000217 0.000000065 5 7 0.000000069 -0.000000188 0.000000047 6 7 -0.000000413 0.000000326 0.000000851 7 7 -0.000000344 0.000000177 0.000000583 8 7 -0.000000006 -0.000000305 -0.000000256 9 7 -0.000000443 -0.000000492 -0.000000139 10 6 -0.000000271 0.000000124 0.000000645 11 6 -0.000000362 0.000000756 0.000000861 12 6 -0.000000119 -0.000000064 0.000000129 13 6 0.000000181 0.000000047 0.000000091 14 6 0.000000097 -0.000000155 -0.000000251 15 6 0.000000383 0.000000058 -0.000000413 16 6 -0.000000087 -0.000000126 -0.000000354 17 6 -0.000000150 -0.000000385 -0.000000409 18 6 -0.000000163 -0.000000478 -0.000000329 19 6 -0.000000259 -0.000000508 0.000000028 20 6 -0.000000182 -0.000000374 -0.000000305 21 6 -0.000000372 -0.000000580 -0.000000327 22 6 -0.000000567 -0.000000591 -0.000000225 23 6 -0.000000328 -0.000000427 -0.000000223 24 6 -0.000000121 -0.000000208 -0.000000253 25 6 -0.000000083 -0.000000185 -0.000000175 26 6 0.000000239 0.000000313 0.000000102 27 6 0.000000373 0.000000549 0.000000210 28 6 0.000000541 0.000000654 0.000000223 29 6 0.000000426 0.000000625 0.000000251 30 6 0.000000340 0.000000423 0.000000111 31 6 0.000000280 0.000000282 0.000000047 32 1 -0.000000393 0.000000255 0.000000847 33 1 -0.000000113 0.000000257 0.000000613 34 1 0.000000059 0.000000094 0.000000010 35 1 0.000000124 -0.000000098 -0.000000236 36 1 -0.000000289 -0.000000682 -0.000000556 37 1 -0.000000473 -0.000000757 -0.000000366 38 1 -0.000000569 -0.000000800 -0.000000276 39 1 -0.000000033 -0.000000117 -0.000000068 40 1 0.000000057 -0.000000066 -0.000000143 41 1 0.000000387 0.000000547 0.000000247 42 1 0.000000578 0.000000761 0.000000287 43 1 0.000000336 0.000000391 0.000000102 44 1 -0.000000117 -0.000000051 0.000000160 45 1 -0.000000252 -0.000000118 0.000000136 46 1 0.000000415 0.000000142 -0.000000344 47 1 0.000000426 -0.000000020 -0.000000564 48 1 0.000000482 0.000000186 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 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 0.000000313 RMS 0.000000081 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= -1.68D-11 DEPred=-1.52D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.85666535D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62584 0.37416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 -0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 -0.00000 0.00000 0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 0.00000 2.78497 R32 2.71097 0.00000 -0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 -0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 0.00000 0.00000 0.00000 1.91613 A20 1.89773 0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 0.00000 -0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A33 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 0.00000 0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 -0.00000 0.00000 0.00000 0.00000 2.13821 A41 2.16166 0.00000 -0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 -0.00000 -0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 0.00000 0.00000 2.11095 A44 2.24362 -0.00000 0.00000 -0.00000 0.00000 2.24362 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08595 0.00000 -0.00000 0.00000 -0.00000 2.08595 A47 2.20690 -0.00000 0.00000 -0.00000 -0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A50 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A51 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A52 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 0.00000 0.00000 2.07795 A54 2.09047 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.070966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973885 7.928288 6.666810 2 9 0 -2.010748 10.807661 2.820748 3 9 0 2.349032 9.406363 -0.071942 4 8 0 1.087320 8.425785 4.448307 5 7 0 1.127520 11.186797 5.096711 6 7 0 2.119158 10.907710 5.972490 7 7 0 2.735307 12.582038 4.589394 8 7 0 -0.487341 7.382553 6.488946 9 7 0 3.761445 4.252655 11.999745 10 6 0 3.055866 11.767547 5.628241 11 6 0 1.517452 12.184124 4.282636 12 6 0 -0.104808 10.428561 5.106720 13 6 0 -0.056360 9.192576 4.169301 14 6 0 -1.346824 8.332254 4.367489 15 6 0 -1.354404 7.107835 3.441640 16 6 0 -1.471163 7.876933 5.798368 17 6 0 -2.190552 7.235669 8.031540 18 6 0 -0.870972 7.018659 7.765220 19 6 0 2.981954 4.723745 11.286242 20 6 0 0.123615 6.437371 8.684360 21 6 0 -0.112469 6.380345 10.061761 22 6 0 0.818386 5.817802 10.916929 23 6 0 2.013403 5.306380 10.402798 24 6 0 2.264299 5.366649 9.029856 25 6 0 1.324669 5.928369 8.182152 26 6 0 0.058727 9.653787 2.719805 27 6 0 1.168870 9.310354 1.952780 28 6 0 1.266869 9.753454 0.645390 29 6 0 0.295529 10.538300 0.050604 30 6 0 -0.817127 10.888785 0.804685 31 6 0 -0.912047 10.444196 2.109783 32 1 0 4.002388 11.814604 6.147848 33 1 0 0.888597 12.583501 3.500061 34 1 0 0.945327 8.005945 5.317365 35 1 0 -2.208096 8.961257 4.132522 36 1 0 -2.740494 7.011581 8.932623 37 1 0 -1.024835 6.794618 10.475523 38 1 0 0.629623 5.779425 11.983394 39 1 0 3.192150 4.971386 8.633052 40 1 0 1.514411 5.970805 7.116918 41 1 0 1.950870 8.701030 2.384549 42 1 0 0.412446 10.864209 -0.975675 43 1 0 -1.611968 11.500771 0.395468 44 1 0 -0.927147 11.085603 4.823346 45 1 0 -0.254339 10.104974 6.136238 46 1 0 -0.464691 6.500672 3.615434 47 1 0 -2.238528 6.494271 3.627279 48 1 0 -1.365795 7.414814 2.394512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654315 4.233238 4.794382 0.000000 5 N 5.468512 3.895187 5.601518 2.836411 0.000000 6 N 5.941222 5.196115 6.232338 3.089947 1.352118 7 N 7.652968 5.366708 5.653510 4.473276 2.188389 8 N 2.551933 5.244789 7.428732 2.780665 4.361005 9 N 9.344257 12.670450 13.201562 9.032728 10.132707 10 C 7.223326 5.871454 6.210225 4.053984 2.082861 11 C 6.630878 4.059551 5.231618 3.786498 1.345149 12 C 4.113010 3.000332 5.821062 2.421939 1.446947 13 C 4.043258 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993467 5.875509 2.437281 3.847410 15 C 3.701025 3.808544 5.598565 2.951676 5.053429 16 C 1.736377 4.212664 7.168931 2.944442 4.266225 17 C 1.719250 6.320112 9.538666 5.000038 5.935843 18 C 2.540900 6.332727 8.802878 4.100832 5.337442 19 C 8.190255 11.558793 12.301863 8.003255 9.138942 20 C 3.985957 7.618195 9.510006 4.777726 6.036232 21 C 4.702076 8.696946 10.858531 6.093783 7.020774 22 C 6.074453 9.922240 11.660871 6.979755 7.924431 23 C 6.760552 10.195361 11.253563 6.785594 7.969859 24 C 6.291626 9.296971 9.958373 5.633310 7.115899 25 C 4.977299 7.979797 9.015311 4.498336 6.099990 26 C 5.268106 2.371569 3.619470 2.356631 3.023594 27 C 6.426088 3.620120 2.345527 2.648918 3.661564 28 C 7.587669 4.072628 1.343917 4.032011 4.678477 29 C 7.827861 3.614576 2.348014 4.942614 5.155187 30 C 6.912355 2.344317 3.604249 4.792626 4.721436 31 C 5.598881 1.358206 4.058528 3.679693 3.692293 32 H 8.002573 6.945598 6.871608 4.782275 3.124723 33 H 6.827744 3.467171 4.998628 4.269105 2.134750 34 H 4.145752 4.777143 5.742489 0.975546 3.193698 35 H 2.841843 2.273523 6.216353 3.353538 4.124200 36 H 2.455347 7.231720 10.616988 6.063104 6.863540 37 H 4.426093 8.698973 11.377751 6.591604 7.270178 38 H 6.772662 10.780019 12.705990 7.999391 8.770061 39 H 7.115432 9.742440 9.805956 5.820247 7.443100 40 H 4.917229 7.367428 8.011202 3.651140 5.606914 41 H 6.571765 4.508056 2.586576 2.254012 3.769981 42 H 8.859709 4.504208 2.586969 5.985060 6.122848 43 H 7.344874 2.553704 4.504946 5.759097 5.450235 44 H 4.190004 2.293871 6.125115 3.357583 2.075242 45 H 3.523550 3.817226 6.768093 2.732916 2.039728 46 H 4.200600 4.644564 5.473282 2.609306 5.166148 47 H 3.440335 4.394055 6.573448 3.932697 5.958969 48 H 4.593707 3.479807 4.883605 3.355281 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414441 6.405341 0.000000 9 N 9.127687 11.195753 7.630030 0.000000 10 C 1.317288 1.358439 5.702919 9.877626 0.000000 11 C 2.201566 1.317425 5.651732 11.291478 2.085883 12 C 2.434166 3.601575 3.366755 10.030130 3.471991 13 C 3.305457 4.411160 2.973664 10.014704 4.294755 14 C 4.606738 5.896923 2.478149 10.049322 5.724894 15 C 5.736713 6.928923 3.180148 10.371361 6.778246 16 C 4.701736 6.426042 1.299698 8.886656 5.971583 17 C 6.024713 8.043389 2.302629 7.750567 7.337483 18 C 5.222975 7.351347 1.381473 6.858664 6.522167 19 C 8.198890 10.327699 6.489940 1.156987 9.035130 20 C 5.596459 7.832408 2.467079 5.385032 6.807990 21 C 6.496101 8.747435 3.729606 4.825977 7.662662 22 C 7.214336 9.458708 4.874465 3.504821 8.268978 23 C 7.142388 9.340878 5.087481 2.591568 8.101222 24 C 6.330237 8.485363 4.253424 3.507516 7.291711 25 C 5.505239 7.692147 2.874888 4.829069 6.604203 26 C 4.049402 4.385670 4.434311 11.357801 4.680793 27 C 4.428618 4.484348 5.199639 11.543105 4.807033 28 C 5.516946 5.070736 6.545652 12.860912 5.664440 29 C 6.207319 5.543464 7.212756 13.939292 6.343543 30 C 5.943764 5.459938 6.686796 13.796047 6.248119 31 C 4.931891 4.901227 5.360139 12.569330 5.465815 32 H 2.097562 2.150169 6.317997 9.564823 1.080791 33 H 3.230396 2.144058 6.154388 12.243401 3.145152 34 H 3.198016 4.967353 1.952884 8.165287 4.324427 35 H 5.089134 6.144593 3.317534 10.940728 6.149937 36 H 6.896261 8.937450 3.344529 7.700268 8.193652 37 H 6.861452 9.070800 4.065387 5.629680 8.054705 38 H 8.040459 10.265509 5.831517 3.484194 9.062683 39 H 6.593166 8.630290 4.893830 3.489312 7.432043 40 H 5.103769 7.182434 2.528714 5.642978 6.180166 41 H 4.215575 4.531987 4.952708 10.747940 4.598486 42 H 7.154841 6.270296 8.285656 14.942890 7.170453 43 H 6.736185 6.136526 7.440092 14.699251 7.017247 44 H 3.260698 3.963284 4.084143 10.962334 4.120351 45 H 2.510913 4.179301 2.755043 9.206349 3.738938 46 H 5.626186 6.940577 3.005877 9.654557 6.647231 47 H 6.630828 7.919950 3.470567 10.541475 7.735754 48 H 6.094846 6.952464 4.187733 11.337916 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382172 1.552018 0.000000 14 C 4.800852 2.546286 1.563564 0.000000 15 C 5.892668 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975921 2.527141 1.506715 2.481796 17 C 7.231236 4.806189 4.827126 3.916586 4.667191 18 C 6.671955 4.391134 4.280203 3.673764 4.351437 19 C 10.336949 8.958767 8.936031 8.923497 9.275002 20 C 7.371779 5.364818 5.292381 4.938436 5.488185 21 C 8.350975 6.398479 6.529385 6.144779 6.774780 22 C 9.221312 7.474617 7.595048 7.342055 7.890827 23 C 9.219855 7.666289 7.631705 7.541353 7.940094 24 C 8.340974 6.828368 6.606676 6.600961 6.881490 25 C 7.374135 5.635017 5.353995 5.240915 5.571448 26 C 3.312541 2.514833 1.525451 2.537102 2.999976 27 C 3.715951 3.580500 2.535355 3.621632 3.665339 28 C 4.381838 4.716008 3.805715 4.765000 4.657186 29 C 4.702331 5.073127 4.347236 5.118540 5.097989 30 C 4.384553 4.384828 3.844026 4.417013 4.640881 31 C 3.694740 3.103790 2.557414 3.121949 3.619506 32 H 3.128972 4.458040 5.221409 6.626501 7.627087 33 H 1.080455 2.865654 3.583182 4.880845 5.917549 34 H 4.342254 2.648815 1.931197 2.502539 3.100598 35 H 4.928399 2.743331 2.164447 1.092082 2.154363 36 H 8.155224 5.767159 5.886472 4.952468 5.664045 37 H 8.594292 6.547979 6.815907 6.306828 7.048563 38 H 10.055351 8.333216 8.554544 8.271958 8.869194 39 H 8.588034 7.285993 6.949556 7.077623 7.224010 40 H 6.829238 5.151150 4.640644 4.617626 4.799021 41 H 3.990304 3.823661 2.730554 3.865596 3.818448 42 H 5.532905 6.119875 5.430001 6.168892 6.061747 43 H 5.036895 5.061330 4.689296 5.087902 5.351952 44 H 2.734078 1.090068 2.183940 2.822210 4.232529 45 H 3.301204 1.089484 2.177270 2.732130 4.177780 46 H 6.056045 4.216843 2.778462 2.167588 1.091073 47 H 6.849183 4.713825 3.512335 2.172839 1.092061 48 H 5.884254 4.246037 2.832832 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197909 4.267123 1.434582 2.793469 24 C 5.540552 4.933109 3.762761 2.453494 2.418334 25 C 4.158847 3.753465 2.486645 3.719286 1.397793 26 C 3.869796 6.254685 5.767534 10.307008 6.776833 27 C 4.879858 7.248542 6.572464 10.556409 7.393291 28 C 6.129545 8.535116 7.920949 11.893999 8.770887 29 C 6.575778 8.987953 8.559432 12.933115 9.559754 30 C 5.868209 8.213342 7.964284 12.739850 9.098866 31 C 4.528698 6.855394 6.612106 11.493224 7.768674 32 H 6.751826 7.928900 7.026139 8.816159 7.098832 33 H 5.744777 7.656028 7.228771 11.259774 8.076946 34 H 2.467272 4.218271 3.204008 7.109724 3.804246 35 H 2.119875 4.263836 4.331060 9.801471 5.703166 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821452 2.743442 2.723897 4.582591 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870458 4.631784 2.673000 3.401125 40 H 3.779623 4.020344 2.684836 4.592614 2.146828 41 H 4.903427 7.154520 6.304346 9.804186 6.939065 42 H 7.639336 10.053448 9.635281 13.952142 10.629985 43 H 6.507177 8.765583 8.657461 13.625019 9.866914 44 H 3.397379 5.168238 5.019742 9.875390 6.133318 45 H 2.561051 3.946391 3.543890 8.121191 4.481862 46 H 2.769888 4.798000 4.201678 8.595238 5.103344 47 H 2.685932 4.466485 4.389504 9.436520 5.581848 48 H 3.436698 5.699860 5.407984 10.257078 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082109 9.041521 7.941086 6.731908 27 C 8.716785 9.626875 9.388709 8.175437 7.089935 28 C 10.096953 11.008860 10.748990 9.515156 8.452065 29 C 10.847963 11.858899 11.725698 10.547463 9.403864 30 C 10.320660 11.430103 11.458574 10.375096 9.144399 31 C 8.965944 10.097709 10.184768 9.151943 7.891087 32 H 7.860149 8.297207 8.026061 7.273448 6.779111 33 H 9.084998 10.039399 10.093040 9.195332 8.148799 34 H 5.125505 6.013252 5.855772 4.742168 3.559105 35 H 6.797693 8.066540 8.396162 7.543699 6.170765 36 H 2.929151 4.245964 5.260102 5.269081 4.273419 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152596 1.083787 2.146302 40 H 3.389182 3.866257 3.389316 2.141651 1.082832 41 H 8.281456 9.077281 8.707461 7.441535 6.456932 42 H 11.924997 12.925364 12.764097 11.565603 10.443201 43 H 11.041036 12.202618 12.315050 11.278544 10.015386 44 H 7.088310 8.241867 8.554329 7.783732 6.553573 45 H 5.413198 6.510421 6.809750 6.096579 4.911523 46 H 6.457063 7.444758 7.323633 6.168416 4.938041 47 H 6.777585 7.933557 8.086882 7.122838 5.810636 48 H 7.837580 8.941627 8.944111 7.835838 6.553236 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654474 5.647892 6.481392 7.248871 7.254947 33 H 3.143359 3.631270 4.037499 4.053804 3.612009 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034482 4.986285 5.041553 4.089579 36 H 7.308625 8.323802 9.604949 10.027234 9.208443 37 H 8.336674 9.153055 10.518466 11.155153 10.503831 38 H 10.057370 10.647604 12.031181 12.851069 12.375871 39 H 8.167601 8.218658 9.506714 10.631996 10.600624 40 H 5.917599 6.159570 7.500025 8.501792 8.334679 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973027 4.903431 4.957171 4.024982 45 H 3.460288 4.489795 5.708506 6.125770 5.418168 46 H 3.319376 3.650651 4.732870 5.439521 5.223031 47 H 4.010416 4.727011 5.639303 5.963909 5.412871 48 H 2.673589 3.195736 3.931867 4.243826 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506585 0.000000 33 H 3.122790 4.159047 0.000000 34 H 4.436608 4.953909 4.925427 0.000000 35 H 2.823176 7.125534 4.807304 3.501507 0.000000 36 H 7.853483 8.734441 8.586578 5.257768 5.208229 37 H 9.127856 8.318775 9.264419 5.652915 6.806474 38 H 11.028374 9.047239 10.877934 7.035127 8.933806 39 H 9.452466 7.325460 9.465635 5.024991 8.083099 40 H 7.139350 6.424883 7.563137 2.775615 5.630850 41 H 3.363095 5.297687 4.176884 3.177368 4.518862 42 H 3.383894 8.033399 4.818184 6.932242 6.048317 43 H 2.131928 8.044213 4.130815 6.555809 4.557419 44 H 2.788379 5.156168 2.700317 3.637927 2.575056 45 H 4.093897 4.587232 3.794579 2.552582 3.023265 46 H 4.244820 7.389573 6.232617 2.674054 3.059627 47 H 4.434440 8.579525 6.846446 3.908770 2.518376 48 H 3.076380 7.890695 5.746290 3.772770 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.709894 2.457951 0.000000 39 H 6.280797 4.949933 4.294679 0.000000 40 H 4.741752 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829104 10.120242 7.382060 5.480870 42 H 11.088649 12.237536 13.922631 11.609467 9.521018 43 H 9.711302 11.140023 13.116347 11.557257 9.248387 44 H 6.063995 7.097126 9.046842 8.298561 6.114150 45 H 4.854875 5.511943 7.326731 6.668289 4.602342 46 H 5.806273 6.889193 8.469975 6.394348 4.056845 47 H 5.354088 6.961444 8.863518 7.541167 5.151325 48 H 6.693227 8.111945 9.929897 8.103369 5.716806 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462835 5.955851 4.499716 0.000000 45 H 4.572654 7.183338 6.062000 1.771437 0.000000 46 H 3.491646 6.394381 6.056849 4.763876 4.403373 47 H 4.895428 6.878314 5.991846 4.922462 4.823801 48 H 3.557347 5.139905 4.555416 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306995 0.0724194 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4929398176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000053 0.000022 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3512 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1482. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000280 -0.000000494 -0.000000479 2 9 0.000000145 0.000000115 -0.000000068 3 9 0.000000708 0.000000795 0.000000269 4 8 0.000000333 0.000000184 0.000000078 5 7 -0.000000817 0.000000814 0.000001083 6 7 0.000000093 -0.000000422 -0.000000116 7 7 -0.000000123 0.000000533 0.000001213 8 7 -0.000000230 -0.000000085 -0.000000392 9 7 -0.000000470 -0.000000411 -0.000000108 10 6 -0.000000339 0.000000608 0.000000866 11 6 -0.000000115 -0.000000781 -0.000000003 12 6 -0.000000039 0.000000132 0.000000154 13 6 -0.000000230 0.000000169 0.000000043 14 6 0.000000297 0.000000258 -0.000000195 15 6 0.000000204 0.000000092 -0.000000324 16 6 0.000000286 -0.000000411 -0.000000190 17 6 -0.000000235 -0.000000640 -0.000000591 18 6 -0.000000082 -0.000000356 -0.000000205 19 6 -0.000000273 -0.000000449 -0.000000106 20 6 -0.000000254 -0.000000392 -0.000000296 21 6 -0.000000367 -0.000000687 -0.000000264 22 6 -0.000000476 -0.000000561 -0.000000310 23 6 -0.000000296 -0.000000457 -0.000000147 24 6 -0.000000211 -0.000000237 -0.000000143 25 6 -0.000000001 -0.000000225 -0.000000219 26 6 0.000000318 0.000000253 0.000000072 27 6 0.000000409 0.000000397 0.000000215 28 6 0.000000286 0.000000734 0.000000407 29 6 0.000000580 0.000000625 0.000000132 30 6 0.000000374 0.000000442 0.000000231 31 6 0.000000160 0.000000367 0.000000049 32 1 -0.000000393 0.000000276 0.000000853 33 1 -0.000000140 0.000000386 0.000000491 34 1 0.000000099 0.000000042 -0.000000023 35 1 0.000000106 -0.000000066 -0.000000250 36 1 -0.000000293 -0.000000669 -0.000000577 37 1 -0.000000430 -0.000000733 -0.000000340 38 1 -0.000000553 -0.000000732 -0.000000264 39 1 -0.000000022 -0.000000085 -0.000000073 40 1 0.000000063 -0.000000085 -0.000000132 41 1 0.000000342 0.000000504 0.000000215 42 1 0.000000571 0.000000776 0.000000306 43 1 0.000000335 0.000000443 0.000000137 44 1 -0.000000247 -0.000000069 0.000000164 45 1 -0.000000250 -0.000000181 0.000000111 46 1 0.000000491 0.000000138 -0.000000317 47 1 0.000000471 -0.000000022 -0.000000572 48 1 0.000000495 0.000000171 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 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 0.000000444 RMS 0.000000095 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 4.09D-12 DEPred=-4.07D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.11676437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44838 0.28615 0.26548 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 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2.78497 R32 2.71097 0.00000 -0.00000 0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 -0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 -0.00000 0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 -0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.865650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973899 7.928253 6.666796 2 9 0 -2.010743 10.807678 2.820757 3 9 0 2.349018 9.406356 -0.071949 4 8 0 1.087313 8.425775 4.448300 5 7 0 1.127531 11.186780 5.096719 6 7 0 2.119164 10.907681 5.972499 7 7 0 2.735333 12.582004 4.589405 8 7 0 -0.487346 7.382555 6.488943 9 7 0 3.761463 4.252712 11.999756 10 6 0 3.055881 11.767511 5.628254 11 6 0 1.517477 12.184098 4.282640 12 6 0 -0.104804 10.428554 5.106724 13 6 0 -0.056364 9.192573 4.169300 14 6 0 -1.346832 8.332256 4.367486 15 6 0 -1.354421 7.107843 3.441630 16 6 0 -1.471170 7.876926 5.798363 17 6 0 -2.190563 7.235638 8.031527 18 6 0 -0.870979 7.018648 7.765213 19 6 0 2.981968 4.723790 11.286249 20 6 0 0.123613 6.437372 8.684356 21 6 0 -0.112479 6.380334 10.061755 22 6 0 0.818381 5.817805 10.916927 23 6 0 2.013412 5.306409 10.402802 24 6 0 2.264315 5.366690 9.029862 25 6 0 1.324680 5.928396 8.182154 26 6 0 0.058723 9.653788 2.719805 27 6 0 1.168861 9.310349 1.952776 28 6 0 1.266860 9.753454 0.645388 29 6 0 0.295526 10.538310 0.050608 30 6 0 -0.817126 10.888801 0.804692 31 6 0 -0.912046 10.444207 2.109789 32 1 0 4.002402 11.814560 6.147863 33 1 0 0.888629 12.583480 3.500063 34 1 0 0.945322 8.005937 5.317359 35 1 0 -2.208101 8.961265 4.132526 36 1 0 -2.740507 7.011538 8.932605 37 1 0 -1.024856 6.794588 10.475514 38 1 0 0.629611 5.779420 11.983391 39 1 0 3.192177 4.971447 8.633061 40 1 0 1.514429 5.970842 7.116922 41 1 0 1.950856 8.701017 2.384541 42 1 0 0.412443 10.864223 -0.975670 43 1 0 -1.611963 11.500796 0.395481 44 1 0 -0.927138 11.085603 4.823352 45 1 0 -0.254337 10.104963 6.136240 46 1 0 -0.464710 6.500676 3.615417 47 1 0 -2.238546 6.494280 3.627270 48 1 0 -1.365816 7.414827 2.394504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900079 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468534 3.895187 5.601523 2.836408 0.000000 6 N 5.941240 5.196115 6.232347 3.089945 1.352118 7 N 7.652992 5.366711 5.653511 4.473267 2.188389 8 N 2.551933 5.244787 7.428730 2.780662 4.360990 9 N 9.344258 12.670436 13.201557 9.032719 10.132661 10 C 7.223345 5.871456 6.210234 4.053979 2.082861 11 C 6.630903 4.059553 5.231611 3.786486 1.345149 12 C 4.113033 3.000331 5.821063 2.421939 1.446947 13 C 4.043266 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993470 5.875507 2.437282 3.847409 15 C 3.701010 3.808546 5.598559 2.951677 5.053428 16 C 1.736377 4.212669 7.168930 2.944443 4.266226 17 C 1.719250 6.320120 9.538665 5.000041 5.935855 18 C 2.540900 6.332728 8.802876 4.100832 5.337436 19 C 8.190256 11.558781 12.301858 8.003247 9.138898 20 C 3.985957 7.618191 9.510003 4.777723 6.036213 21 C 4.702076 8.696944 10.858533 6.093785 7.020764 22 C 6.074454 9.922234 11.660872 6.979754 7.924410 23 C 6.760552 10.195350 11.253559 6.785587 7.969822 24 C 6.291627 9.296959 9.958364 5.633297 7.115851 25 C 4.977300 7.979788 9.015303 4.498323 6.099949 26 C 5.268112 2.371569 3.619470 2.356631 3.023596 27 C 6.426090 3.620120 2.345527 2.648917 3.661568 28 C 7.587671 4.072628 1.343918 4.032010 4.678481 29 C 7.827866 3.614576 2.348014 4.942613 5.155190 30 C 6.912364 2.344316 3.604249 4.792626 4.721438 31 C 5.598891 1.358205 4.058528 3.679693 3.692295 32 H 8.002590 6.945600 6.871622 4.782272 3.124723 33 H 6.827772 3.467173 4.998612 4.269092 2.134750 34 H 4.145758 4.777143 5.742489 0.975546 3.193688 35 H 2.841846 2.273527 6.216353 3.353538 4.124200 36 H 2.455347 7.231730 10.616987 6.063107 6.863555 37 H 4.426093 8.698975 11.377756 6.591611 7.270183 38 H 6.772662 10.780014 12.705992 7.999393 8.770046 39 H 7.115433 9.742424 9.805944 5.820228 7.443039 40 H 4.917231 7.367418 8.011189 3.651119 5.606863 41 H 6.571765 4.508056 2.586576 2.254011 3.769986 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344884 2.553704 4.504946 5.759096 5.450236 44 H 4.190033 2.293868 6.125115 3.357583 2.075242 45 H 3.523574 3.817223 6.768095 2.732918 2.039728 46 H 4.200586 4.644564 5.473272 2.609306 5.166145 47 H 3.440312 4.394059 6.573443 3.932697 5.958968 48 H 4.593694 3.479807 4.883601 3.355285 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414422 6.405323 0.000000 9 N 9.127628 11.195684 7.630030 0.000000 10 C 1.317288 1.358439 5.702901 9.877555 0.000000 11 C 2.201565 1.317425 5.651716 11.291423 2.085883 12 C 2.434166 3.601575 3.366745 10.030101 3.471991 13 C 3.305457 4.411157 2.973659 10.014692 4.294755 14 C 4.606735 5.896921 2.478150 10.049323 5.724892 15 C 5.736712 6.928919 3.180157 10.371382 6.778244 16 C 4.701734 6.426041 1.299698 8.886656 5.971581 17 C 6.024720 8.043400 2.302629 7.750568 7.337491 18 C 5.222965 7.351338 1.381473 6.858664 6.522156 19 C 8.198835 10.327637 6.489940 1.156987 9.035064 20 C 5.596433 7.832382 2.467080 5.385032 6.807961 21 C 6.496086 8.747420 3.729606 4.825977 7.662644 22 C 7.214308 9.458680 4.874465 3.504821 8.268946 23 C 7.142340 9.340826 5.087481 2.591568 8.101165 24 C 6.330175 8.485297 4.253424 3.507516 7.291640 25 C 5.505185 7.692093 2.874888 4.829069 6.604145 26 C 4.049406 4.385669 4.434308 11.357790 4.680797 27 C 4.428625 4.484347 5.199636 11.543096 4.807039 28 C 5.516953 5.070737 6.545650 12.860905 5.664448 29 C 6.207325 5.543466 7.212755 13.939283 6.343550 30 C 5.943768 5.459940 6.686794 13.796036 6.248124 31 C 4.931894 4.901229 5.360137 12.569318 5.465819 32 H 2.097562 2.150169 6.317977 9.564740 1.080791 33 H 3.230396 2.144058 6.154375 12.243352 3.145152 34 H 3.198005 4.967338 1.952882 8.165278 4.324414 35 H 5.089132 6.144593 3.317533 10.940726 6.149937 36 H 6.896272 8.937467 3.344529 7.700270 8.193664 37 H 6.861454 9.070804 4.065387 5.629680 8.054707 38 H 8.040439 10.265488 5.831518 3.484193 9.062659 39 H 6.593089 8.630205 4.893830 3.489312 7.431953 40 H 5.103704 7.182368 2.528714 5.642978 6.180095 41 H 4.215583 4.531985 4.952705 10.747933 4.598493 42 H 7.154847 6.270299 8.285655 14.942881 7.170460 43 H 6.736188 6.136530 7.440091 14.699239 7.017251 44 H 3.260698 3.963286 4.084137 10.962306 4.120352 45 H 2.510912 4.179301 2.755031 9.206319 3.738938 46 H 5.626183 6.940567 3.005890 9.654585 6.647227 47 H 6.630826 7.919947 3.470577 10.541502 7.735752 48 H 6.094847 6.952462 4.187742 11.337938 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382166 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892662 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231250 4.806202 4.827131 3.916586 4.667185 18 C 6.671949 4.391132 4.280203 3.673765 4.351441 19 C 10.336899 8.958740 8.936020 8.923498 9.275022 20 C 7.371758 5.364807 5.292377 4.938437 5.488196 21 C 8.350964 6.398475 6.529385 6.144780 6.774787 22 C 9.221289 7.474605 7.595044 7.342056 7.890838 23 C 9.219812 7.666266 7.631696 7.541354 7.940112 24 C 8.340919 6.828337 6.606662 6.600963 6.881511 25 C 7.374089 5.634990 5.353983 5.240917 5.571467 26 C 3.312535 2.514833 1.525451 2.537102 2.999974 27 C 3.715944 3.580502 2.535355 3.621630 3.665334 28 C 4.381831 4.716009 3.805715 4.764998 4.657182 29 C 4.702327 5.073127 4.347236 5.118540 5.097986 30 C 4.384551 4.384827 3.844026 4.417014 4.640881 31 C 3.694738 3.103789 2.557414 3.121950 3.619506 32 H 3.128973 4.458040 5.221409 6.626499 7.627086 33 H 1.080455 2.865655 3.583176 4.880842 5.917542 34 H 4.342239 2.648812 1.931196 2.502541 3.100605 35 H 4.928399 2.743330 2.164446 1.092082 2.154363 36 H 8.155243 5.767174 5.886477 4.952468 5.664037 37 H 8.594298 6.547985 6.815911 6.306829 7.048565 38 H 10.055335 8.333208 8.554542 8.271959 8.869203 39 H 8.587964 7.285955 6.949538 7.077624 7.224036 40 H 6.829181 5.151117 4.640626 4.617628 4.799046 41 H 3.990295 3.823663 2.730554 3.865593 3.818442 42 H 5.532901 6.119875 5.430001 6.168892 6.061744 43 H 5.036894 5.061328 4.689296 5.087904 5.351952 44 H 2.734081 1.090068 2.183941 2.822211 4.232529 45 H 3.301206 1.089484 2.177270 2.732128 4.177779 46 H 6.056034 4.216842 2.778460 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884248 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718299 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540552 4.933110 3.762761 2.453494 2.418334 25 C 4.158847 3.753466 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306998 6.776829 27 C 4.879857 7.248542 6.572462 10.556401 7.393288 28 C 6.129544 8.535117 7.920948 11.893992 8.770885 29 C 6.575779 8.987956 8.559432 12.933107 9.559752 30 C 5.868212 8.213347 7.964284 12.739840 9.098863 31 C 4.528701 6.855399 6.612107 11.493213 7.768671 32 H 6.751823 7.928905 7.026125 8.816083 7.098799 33 H 5.744779 7.656044 7.228768 11.259729 8.076930 34 H 2.467274 4.218274 3.204009 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596981 2.931634 37 H 4.821452 2.743442 2.723897 4.582590 2.157506 38 H 6.860568 5.068647 4.645480 2.670945 3.401847 39 H 6.182566 5.870459 4.631784 2.673000 3.401125 40 H 3.779624 4.020345 2.684837 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804180 6.939062 42 H 7.639336 10.053450 9.635282 13.952134 10.629983 43 H 6.507180 8.765589 8.657462 13.625008 9.866911 44 H 3.397385 5.168255 5.019743 9.875364 6.133309 45 H 2.561053 3.946405 3.543888 8.121163 4.481849 46 H 2.769888 4.797996 4.201685 8.595265 5.103359 47 H 2.685930 4.466474 4.389507 9.436545 5.581860 48 H 3.436698 5.699855 5.407988 10.257097 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040463 9.082106 9.041513 7.941074 6.731898 27 C 8.716786 9.626874 9.388702 8.175427 7.089925 28 C 10.096954 11.008859 10.748984 9.515146 8.452056 29 C 10.847963 11.858897 11.725691 10.547454 9.403856 30 C 10.320659 11.430099 11.458566 10.375085 9.144391 31 C 8.965943 10.097705 10.184760 9.151932 7.891078 32 H 7.860128 8.297170 8.025996 7.273368 6.779046 33 H 9.084991 10.039381 10.093003 9.195284 8.148759 34 H 5.125507 6.013251 5.855765 4.742155 3.559092 35 H 6.797690 8.066538 8.396160 7.543697 6.170764 36 H 2.929151 4.245965 5.260103 5.269082 4.273420 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281458 9.077280 8.707456 7.441524 6.456922 42 H 11.924997 12.925362 12.764091 11.565594 10.443194 43 H 11.041034 12.202614 12.315041 11.278533 10.015378 44 H 7.088307 8.241856 8.554307 7.783705 6.553550 45 H 5.413193 6.510408 6.809725 6.096547 4.911494 46 H 6.457075 7.444775 7.323657 6.168444 4.938067 47 H 6.777591 7.933569 8.086904 7.122866 5.810661 48 H 7.837587 8.941638 8.944129 7.835859 6.553254 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654479 5.647901 6.481403 7.248881 7.254954 33 H 3.143349 3.631256 4.037484 4.053792 3.612002 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034481 4.986286 5.041555 4.089582 36 H 7.308629 8.323804 9.604950 10.027238 9.208449 37 H 8.336678 9.153060 10.518471 11.155157 10.503834 38 H 10.057369 10.647605 12.031182 12.851068 12.375869 39 H 8.167585 8.218642 9.506700 10.631983 10.600610 40 H 5.917585 6.159556 7.500013 8.501781 8.334669 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903431 4.957169 4.024979 45 H 3.460288 4.489797 5.708507 6.125770 5.418167 46 H 3.319371 3.650643 4.732861 5.439514 5.223028 47 H 4.010415 4.727007 5.639300 5.963909 5.412873 48 H 2.673588 3.195733 3.931865 4.243825 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506590 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953897 4.925413 0.000000 35 H 2.823179 7.125533 4.807306 3.501508 0.000000 36 H 7.853490 8.734451 8.586600 5.257772 5.208230 37 H 9.127859 8.318774 9.264428 5.652922 6.806472 38 H 11.028371 9.047210 10.877922 7.035128 8.933803 39 H 9.452451 7.325358 9.465572 5.024974 8.083097 40 H 7.139339 6.424806 7.563087 2.775593 5.630851 41 H 3.363095 5.297697 4.176869 3.177367 4.518861 42 H 3.383894 8.033410 4.818172 6.932242 6.048319 43 H 2.131928 8.044219 4.130811 6.555809 4.557423 44 H 2.788376 5.156168 2.700322 3.637925 2.575057 45 H 4.093895 4.587231 3.794582 2.552579 3.023261 46 H 4.244816 7.389570 6.232604 2.674062 3.059627 47 H 4.434441 8.579522 6.846442 3.908775 2.518377 48 H 3.076379 7.890698 5.746282 3.772778 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317562 0.000000 38 H 4.709895 2.457950 0.000000 39 H 6.280799 4.949933 4.294679 0.000000 40 H 4.741755 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829110 10.120244 7.382044 5.480853 42 H 11.088652 12.237540 13.922631 11.609455 9.521008 43 H 9.711310 11.140025 13.116343 11.557244 9.248378 44 H 6.064015 7.097133 9.046834 8.298526 6.114123 45 H 4.854892 5.511949 7.326723 6.668250 4.602307 46 H 5.806266 6.889200 8.469990 6.394381 4.056876 47 H 5.354074 6.961442 8.863527 7.541201 5.151357 48 H 6.693220 8.111947 9.929907 8.103394 5.716829 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955850 4.499713 0.000000 45 H 4.572657 7.183337 6.061997 1.771437 0.000000 46 H 3.491635 6.394375 6.056846 4.763875 4.403373 47 H 4.895422 6.878314 5.991850 4.922464 4.823800 48 H 3.557344 5.139903 4.555416 4.423385 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936190828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000018 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 3137 1504. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000058 -0.000000379 -0.000000454 2 9 0.000000096 0.000000085 -0.000000043 3 9 0.000000629 0.000000854 0.000000350 4 8 0.000000194 0.000000204 0.000000084 5 7 -0.000000244 0.000000250 0.000000271 6 7 -0.000000143 0.000000005 0.000000680 7 7 -0.000000402 0.000000272 0.000000760 8 7 -0.000000043 -0.000000262 -0.000000353 9 7 -0.000000354 -0.000000542 -0.000000029 10 6 -0.000000324 0.000000291 0.000000708 11 6 -0.000000168 0.000000329 0.000000533 12 6 -0.000000187 -0.000000088 0.000000105 13 6 0.000000046 0.000000092 0.000000067 14 6 0.000000156 -0.000000030 -0.000000210 15 6 0.000000341 0.000000067 -0.000000392 16 6 -0.000000032 -0.000000203 -0.000000335 17 6 -0.000000194 -0.000000469 -0.000000491 18 6 -0.000000187 -0.000000426 -0.000000202 19 6 -0.000000620 -0.000000258 -0.000000356 20 6 -0.000000191 -0.000000376 -0.000000317 21 6 -0.000000337 -0.000000577 -0.000000227 22 6 -0.000000281 -0.000000628 -0.000000303 23 6 -0.000000245 -0.000000490 -0.000000103 24 6 -0.000000206 -0.000000301 -0.000000002 25 6 -0.000000001 -0.000000291 -0.000000179 26 6 0.000000251 0.000000292 0.000000106 27 6 0.000000397 0.000000504 0.000000210 28 6 0.000000453 0.000000687 0.000000278 29 6 0.000000480 0.000000628 0.000000213 30 6 0.000000352 0.000000428 0.000000137 31 6 0.000000231 0.000000308 0.000000053 32 1 -0.000000396 0.000000259 0.000000861 33 1 -0.000000102 0.000000276 0.000000621 34 1 0.000000071 0.000000077 -0.000000012 35 1 0.000000124 -0.000000095 -0.000000238 36 1 -0.000000283 -0.000000669 -0.000000554 37 1 -0.000000443 -0.000000672 -0.000000359 38 1 -0.000000554 -0.000000700 -0.000000317 39 1 -0.000000108 -0.000000149 -0.000000089 40 1 0.000000022 -0.000000121 -0.000000166 41 1 0.000000376 0.000000538 0.000000236 42 1 0.000000572 0.000000765 0.000000297 43 1 0.000000333 0.000000397 0.000000110 44 1 -0.000000151 -0.000000051 0.000000174 45 1 -0.000000228 -0.000000138 0.000000132 46 1 0.000000431 0.000000144 -0.000000336 47 1 0.000000438 -0.000000020 -0.000000568 48 1 0.000000487 0.000000182 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 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 0.000000533 RMS 0.000000099 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -7.28D-12 DEPred=-3.87D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.25967759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35782 0.64218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 -0.00000 2.53964 R5 2.65493 0.00000 -0.00000 0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 0.00000 0.00000 2.48957 R13 2.45607 0.00000 0.00000 -0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 -0.00000 0.00000 2.18639 R16 2.04240 0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 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 2.03933 -0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 -0.00000 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-0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13521 0.00000 0.00000 -0.00000 -0.00000 -3.13521 D99 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D100 0.00370 0.00000 -0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 0.00000 -0.00000 0.00000 0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 0.00000 0.00000 0.01319 D103 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 -0.00000 -0.00000 -0.01395 D106 3.12433 0.00000 0.00000 -0.00000 -0.00000 3.12433 D107 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D112 -3.13757 0.00000 -0.00000 0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.691565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973898 7.928249 6.666793 2 9 0 -2.010744 10.807676 2.820758 3 9 0 2.349019 9.406362 -0.071949 4 8 0 1.087314 8.425776 4.448299 5 7 0 1.127528 11.186779 5.096721 6 7 0 2.119160 10.907681 5.972504 7 7 0 2.735331 12.582005 4.589412 8 7 0 -0.487345 7.382552 6.488940 9 7 0 3.761462 4.252714 11.999757 10 6 0 3.055876 11.767513 5.628262 11 6 0 1.517476 12.184097 4.282643 12 6 0 -0.104806 10.428552 5.106724 13 6 0 -0.056364 9.192572 4.169299 14 6 0 -1.346831 8.332254 4.367484 15 6 0 -1.354418 7.107841 3.441627 16 6 0 -1.471170 7.876922 5.798360 17 6 0 -2.190562 7.235634 8.031524 18 6 0 -0.870978 7.018646 7.765211 19 6 0 2.981968 4.723791 11.286250 20 6 0 0.123614 6.437372 8.684355 21 6 0 -0.112470 6.380353 10.061756 22 6 0 0.818390 5.817825 10.916929 23 6 0 2.013412 5.306410 10.402802 24 6 0 2.264307 5.366672 9.029859 25 6 0 1.324672 5.928377 8.182151 26 6 0 0.058723 9.653789 2.719804 27 6 0 1.168861 9.310351 1.952775 28 6 0 1.266860 9.753458 0.645388 29 6 0 0.295525 10.538314 0.050609 30 6 0 -0.817127 10.888803 0.804694 31 6 0 -0.912047 10.444207 2.109789 32 1 0 4.002395 11.814564 6.147874 33 1 0 0.888630 12.583478 3.500063 34 1 0 0.945323 8.005936 5.317358 35 1 0 -2.208101 8.961262 4.132523 36 1 0 -2.740506 7.011534 8.932603 37 1 0 -1.024839 6.794623 10.475515 38 1 0 0.629627 5.779456 11.983394 39 1 0 3.192162 4.971414 8.633058 40 1 0 1.514414 5.970808 7.116917 41 1 0 1.950857 8.701019 2.384539 42 1 0 0.412442 10.864229 -0.975669 43 1 0 -1.611965 11.500798 0.395482 44 1 0 -0.927140 11.085601 4.823352 45 1 0 -0.254340 10.104961 6.136240 46 1 0 -0.464706 6.500674 3.615415 47 1 0 -2.238542 6.494278 3.627265 48 1 0 -1.365811 7.414827 2.394501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900077 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654320 4.233238 4.794381 0.000000 5 N 5.468532 3.895187 5.601524 2.836407 0.000000 6 N 5.941237 5.196114 6.232351 3.089945 1.352118 7 N 7.652990 5.366712 5.653514 4.473266 2.188389 8 N 2.551933 5.244786 7.428730 2.780662 4.360989 9 N 9.344257 12.670435 13.201560 9.032720 10.132659 10 C 7.223342 5.871456 6.210240 4.053980 2.082861 11 C 6.630902 4.059553 5.231610 3.786484 1.345149 12 C 4.113031 3.000329 5.821063 2.421939 1.446947 13 C 4.043266 2.871711 4.880549 1.404926 2.497714 14 C 2.845591 2.993469 5.875507 2.437281 3.847409 15 C 3.701011 3.808546 5.598558 2.951677 5.053427 16 C 1.736377 4.212668 7.168930 2.944443 4.266225 17 C 1.719250 6.320119 9.538665 5.000041 5.935852 18 C 2.540900 6.332727 8.802877 4.100832 5.337433 19 C 8.190255 11.558779 12.301861 8.003247 9.138896 20 C 3.985957 7.618189 9.510004 4.777723 6.036210 21 C 4.702076 8.696935 10.858528 6.093778 7.020747 22 C 6.074454 9.922227 11.660868 6.979748 7.924395 23 C 6.760552 10.195349 11.253561 6.785587 7.969819 24 C 6.291626 9.296963 9.958373 5.633305 7.115862 25 C 4.977299 7.979793 9.015311 4.498332 6.099962 26 C 5.268112 2.371569 3.619470 2.356631 3.023597 27 C 6.426090 3.620120 2.345527 2.648917 3.661569 28 C 7.587671 4.072628 1.343918 4.032011 4.678482 29 C 7.827865 3.614576 2.348014 4.942614 5.155190 30 C 6.912363 2.344317 3.604249 4.792626 4.721438 31 C 5.598890 1.358205 4.058528 3.679693 3.692295 32 H 8.002587 6.945601 6.871629 4.782273 3.124723 33 H 6.827772 3.467174 4.998607 4.269088 2.134750 34 H 4.145757 4.777142 5.742490 0.975546 3.193688 35 H 2.841846 2.273527 6.216352 3.353538 4.124200 36 H 2.455348 7.231728 10.616987 6.063107 6.863552 37 H 4.426093 8.698960 11.377746 6.591600 7.270155 38 H 6.772662 10.780003 12.705985 7.999384 8.770024 39 H 7.115431 9.742434 9.805957 5.820241 7.443060 40 H 4.917229 7.367429 8.011204 3.651137 5.606891 41 H 6.571764 4.508056 2.586576 2.254012 3.769987 42 H 8.859713 4.504208 2.586969 5.985059 6.122851 43 H 7.344883 2.553704 4.504946 5.759096 5.450236 44 H 4.190032 2.293866 6.125115 3.357583 2.075242 45 H 3.523572 3.817222 6.768096 2.732918 2.039728 46 H 4.200587 4.644565 5.473273 2.609306 5.166145 47 H 3.440314 4.394059 6.573441 3.932697 5.958968 48 H 4.593695 3.479808 4.883600 3.355283 5.267481 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414420 6.405322 0.000000 9 N 9.127625 11.195680 7.630030 0.000000 10 C 1.317288 1.358439 5.702899 9.877551 0.000000 11 C 2.201565 1.317425 5.651715 11.291420 2.085883 12 C 2.434165 3.601575 3.366745 10.030100 3.471991 13 C 3.305458 4.411157 2.973659 10.014693 4.294756 14 C 4.606735 5.896921 2.478150 10.049323 5.724892 15 C 5.736712 6.928919 3.180157 10.371382 6.778245 16 C 4.701733 6.426041 1.299698 8.886656 5.971580 17 C 6.024716 8.043397 2.302629 7.750567 7.337486 18 C 5.222961 7.351334 1.381473 6.858664 6.522152 19 C 8.198831 10.327632 6.489940 1.156987 9.035059 20 C 5.596428 7.832378 2.467080 5.385032 6.807956 21 C 6.496065 8.747400 3.729604 4.825977 7.662622 22 C 7.214290 9.458660 4.874463 3.504820 8.268925 23 C 7.142336 9.340822 5.087481 2.591568 8.101161 24 C 6.330188 8.485309 4.253426 3.507516 7.291653 25 C 5.505200 7.692106 2.874890 4.829069 6.604160 26 C 4.049407 4.385671 4.434308 11.357791 4.680799 27 C 4.428628 4.484350 5.199637 11.543098 4.807043 28 C 5.516956 5.070740 6.545650 12.860907 5.664453 29 C 6.207327 5.543469 7.212755 13.939284 6.343554 30 C 5.943770 5.459943 6.686794 13.796036 6.248127 31 C 4.931894 4.901231 5.360137 12.569318 5.465821 32 H 2.097562 2.150169 6.317976 9.564735 1.080791 33 H 3.230396 2.144058 6.154374 12.243349 3.145152 34 H 3.198005 4.967337 1.952882 8.165279 4.324414 35 H 5.089132 6.144594 3.317533 10.940725 6.149937 36 H 6.896268 8.937463 3.344529 7.700267 8.193659 37 H 6.861421 9.070771 4.065383 5.629680 8.054672 38 H 8.040411 10.265459 5.831515 3.484193 9.062628 39 H 6.593114 8.630230 4.893833 3.489312 7.431980 40 H 5.103736 7.182398 2.528718 5.642978 6.180128 41 H 4.215586 4.531987 4.952705 10.747936 4.598498 42 H 7.154849 6.270302 8.285655 14.942883 7.170465 43 H 6.736189 6.136532 7.440090 14.699239 7.017254 44 H 3.260697 3.963287 4.084137 10.962305 4.120352 45 H 2.510910 4.179301 2.755031 9.206318 3.738937 46 H 5.626183 6.940568 3.005889 9.654585 6.647227 47 H 6.630825 7.919947 3.470578 10.541503 7.735752 48 H 6.094847 6.952462 4.187742 11.337938 6.996742 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382165 1.552018 0.000000 14 C 4.800849 2.546286 1.563564 0.000000 15 C 5.892661 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975924 2.527142 1.506716 2.481795 17 C 7.231248 4.806200 4.827131 3.916586 4.667186 18 C 6.671947 4.391131 4.280202 3.673765 4.351442 19 C 10.336896 8.958739 8.936020 8.923498 9.275022 20 C 7.371755 5.364806 5.292376 4.938437 5.488196 21 C 8.350947 6.398462 6.529377 6.144778 6.774790 22 C 9.221273 7.474595 7.595038 7.342054 7.890841 23 C 9.219809 7.666265 7.631696 7.541354 7.940112 24 C 8.340930 6.828347 6.606669 6.600965 6.881510 25 C 7.374102 5.635001 5.353990 5.240919 5.571465 26 C 3.312535 2.514833 1.525451 2.537102 2.999974 27 C 3.715943 3.580502 2.535355 3.621630 3.665333 28 C 4.381830 4.716009 3.805715 4.764998 4.657181 29 C 4.702327 5.073127 4.347236 5.118540 5.097986 30 C 4.384551 4.384826 3.844026 4.417014 4.640881 31 C 3.694738 3.103788 2.557414 3.121950 3.619506 32 H 3.128973 4.458040 5.221410 6.626500 7.627087 33 H 1.080455 2.865655 3.583174 4.880842 5.917540 34 H 4.342237 2.648812 1.931197 2.502541 3.100604 35 H 4.928400 2.743330 2.164446 1.092082 2.154363 36 H 8.155241 5.767173 5.886477 4.952468 5.664039 37 H 8.594269 6.547963 6.815898 6.306824 7.048568 38 H 10.055311 8.333192 8.554533 8.271956 8.869207 39 H 8.587985 7.285971 6.949549 7.077628 7.224033 40 H 6.829208 5.151139 4.640642 4.617633 4.799041 41 H 3.990294 3.823664 2.730554 3.865593 3.818441 42 H 5.532901 6.119874 5.430001 6.168892 6.061744 43 H 5.036895 5.061328 4.689296 5.087904 5.351953 44 H 2.734082 1.090068 2.183941 2.822212 4.232530 45 H 3.301206 1.089484 2.177270 2.732128 4.177779 46 H 6.056032 4.216842 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246037 2.832832 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028500 2.501374 3.717409 1.398650 22 C 5.973417 4.403355 3.772169 2.452423 2.418871 23 C 6.320658 5.197909 4.267123 1.434582 2.793469 24 C 5.540553 4.933108 3.762760 2.453494 2.418334 25 C 4.158848 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254688 5.767534 10.306999 6.776829 27 C 4.879857 7.248542 6.572462 10.556402 7.393288 28 C 6.129544 8.535117 7.920948 11.893994 8.770885 29 C 6.575779 8.987955 8.559432 12.933108 9.559752 30 C 5.868211 8.213346 7.964284 12.739840 9.098862 31 C 4.528700 6.855398 6.612106 11.493213 7.768670 32 H 6.751821 7.928900 7.026120 8.816077 7.098794 33 H 5.744779 7.656043 7.228766 11.259727 8.076927 34 H 2.467274 4.218274 3.204008 7.109716 3.804243 35 H 2.119875 4.263837 4.331059 9.801468 5.703164 36 H 3.490500 1.079167 2.204085 6.596979 2.931633 37 H 4.821448 2.743446 2.723896 4.582591 2.157505 38 H 6.860566 5.068649 4.645480 2.670945 3.401847 39 H 6.182568 5.870456 4.631784 2.672999 3.401125 40 H 3.779626 4.020341 2.684836 4.592614 2.146828 41 H 4.903425 7.154519 6.304344 9.804182 6.939063 42 H 7.639336 10.053450 9.635281 13.952135 10.629983 43 H 6.507179 8.765588 8.657461 13.625008 9.866910 44 H 3.397386 5.168254 5.019742 9.875363 6.133308 45 H 2.561053 3.946403 3.543886 8.121162 4.481847 46 H 2.769888 4.797996 4.201685 8.595265 5.103360 47 H 2.685930 4.466477 4.389509 9.436546 5.581862 48 H 3.436698 5.699856 5.407989 10.257098 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040456 9.082101 9.041513 7.941081 6.731906 27 C 8.716781 9.626869 9.388704 8.175434 7.089933 28 C 10.096949 11.008854 10.748986 9.515154 8.452064 29 C 10.847957 11.858892 11.725692 10.547461 9.403863 30 C 10.320652 11.430093 11.458566 10.375091 9.144398 31 C 8.965936 10.097699 10.184759 9.151938 7.891084 32 H 7.860104 8.297146 8.025990 7.273383 6.779062 33 H 9.084975 10.039367 10.093000 9.195294 8.148770 34 H 5.125500 6.013246 5.855765 4.742162 3.559100 35 H 6.797688 8.066535 8.396160 7.543700 6.170766 36 H 2.929155 4.245966 5.260101 5.269078 4.273416 37 H 1.084082 2.132246 3.383938 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281453 9.077277 8.707457 7.441532 6.456931 42 H 11.924991 12.925357 12.764092 11.565601 10.443202 43 H 11.041027 12.202607 12.315041 11.278539 10.015384 44 H 7.088295 8.241845 8.554306 7.783713 6.553561 45 H 5.413179 6.510396 6.809723 6.096556 4.911505 46 H 6.457078 7.444778 7.323657 6.168442 4.938064 47 H 6.777598 7.933576 8.086906 7.122863 5.810657 48 H 7.837589 8.941640 8.944129 7.835858 6.553253 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654482 5.647907 6.481409 7.248886 7.254958 33 H 3.143347 3.631252 4.037480 4.053789 3.612000 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041554 4.089581 36 H 7.308629 8.323804 9.604950 10.027237 9.208448 37 H 8.336665 9.153049 10.518460 11.155145 10.503821 38 H 10.057360 10.647597 12.031174 12.851060 12.375859 39 H 8.167597 8.218655 9.506713 10.631995 10.600622 40 H 5.917599 6.159571 7.500027 8.501795 8.334682 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728906 3.973027 4.903430 4.957168 4.024978 45 H 3.460288 4.489797 5.708507 6.125769 5.418166 46 H 3.319371 3.650643 4.732862 5.439516 5.223029 47 H 4.010414 4.727006 5.639299 5.963908 5.412872 48 H 2.673587 3.195731 3.931863 4.243824 3.859670 31 32 33 34 35 31 C 0.000000 32 H 6.506593 0.000000 33 H 3.122784 4.159047 0.000000 34 H 4.436608 4.953897 4.925410 0.000000 35 H 2.823178 7.125534 4.807307 3.501508 0.000000 36 H 7.853489 8.734445 8.586599 5.257772 5.208230 37 H 9.127845 8.318736 9.264402 5.652911 6.806466 38 H 11.028361 9.047175 10.877900 7.035120 8.933799 39 H 9.452462 7.325388 9.465591 5.024985 8.083101 40 H 7.139352 6.424840 7.563110 2.775612 5.630856 41 H 3.363095 5.297703 4.176865 3.177368 4.518860 42 H 3.383894 8.033416 4.818169 6.932243 6.048318 43 H 2.131928 8.044222 4.130810 6.555810 4.557422 44 H 2.788375 5.156168 2.700324 3.637925 2.575058 45 H 4.093894 4.587229 3.794582 2.552579 3.023261 46 H 4.244817 7.389571 6.232602 2.674061 3.059627 47 H 4.434441 8.579523 6.846441 3.908775 2.518377 48 H 3.076379 7.890699 5.746279 3.772777 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317572 0.000000 38 H 4.709898 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949956 2.472308 0.000000 41 H 8.230455 8.829100 10.120237 7.382058 5.480870 42 H 11.088651 12.237528 13.922622 11.609467 9.521021 43 H 9.711309 11.140012 13.116333 11.557255 9.248390 44 H 6.064014 7.097112 9.046818 8.298542 6.114142 45 H 4.854890 5.511925 7.326705 6.668266 4.602329 46 H 5.806267 6.889204 8.469994 6.394377 4.056869 47 H 5.354077 6.961452 8.863536 7.541195 5.151347 48 H 6.693221 8.111949 9.929909 8.103393 5.716826 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955848 4.499711 0.000000 45 H 4.572658 7.183337 6.061996 1.771438 0.000000 46 H 3.491635 6.394376 6.056847 4.763876 4.403373 47 H 4.895420 6.878313 5.991849 4.922464 4.823800 48 H 3.557341 5.139903 4.555417 4.423385 4.740548 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306993 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936662987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000013 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2867 33. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 -0.000000438 -0.000000457 2 9 0.000000069 0.000000113 -0.000000064 3 9 0.000000623 0.000000825 0.000000328 4 8 0.000000229 0.000000191 0.000000058 5 7 -0.000000118 0.000000089 0.000000220 6 7 -0.000000335 0.000000240 0.000000719 7 7 -0.000000221 0.000000218 0.000000596 8 7 -0.000000077 -0.000000112 -0.000000297 9 7 -0.000000397 -0.000000442 -0.000000084 10 6 -0.000000293 0.000000181 0.000000720 11 6 -0.000000433 0.000000357 0.000000776 12 6 -0.000000048 -0.000000015 0.000000090 13 6 -0.000000019 0.000000101 0.000000171 14 6 0.000000188 -0.000000010 -0.000000240 15 6 0.000000282 0.000000027 -0.000000405 16 6 0.000000082 -0.000000235 -0.000000234 17 6 -0.000000154 -0.000000465 -0.000000502 18 6 -0.000000155 -0.000000475 -0.000000319 19 6 -0.000000427 -0.000000440 -0.000000155 20 6 -0.000000230 -0.000000369 -0.000000342 21 6 -0.000000377 -0.000000634 -0.000000234 22 6 -0.000000496 -0.000000567 -0.000000266 23 6 -0.000000229 -0.000000460 -0.000000133 24 6 -0.000000181 -0.000000205 -0.000000181 25 6 0.000000038 -0.000000246 -0.000000216 26 6 0.000000301 0.000000257 0.000000106 27 6 0.000000396 0.000000465 0.000000206 28 6 0.000000433 0.000000700 0.000000296 29 6 0.000000479 0.000000617 0.000000195 30 6 0.000000366 0.000000463 0.000000149 31 6 0.000000237 0.000000338 0.000000012 32 1 -0.000000362 0.000000259 0.000000858 33 1 -0.000000093 0.000000317 0.000000595 34 1 0.000000067 0.000000089 -0.000000028 35 1 0.000000100 -0.000000091 -0.000000210 36 1 -0.000000306 -0.000000692 -0.000000579 37 1 -0.000000454 -0.000000758 -0.000000345 38 1 -0.000000574 -0.000000744 -0.000000281 39 1 -0.000000035 -0.000000112 -0.000000091 40 1 0.000000053 -0.000000107 -0.000000119 41 1 0.000000367 0.000000520 0.000000246 42 1 0.000000578 0.000000773 0.000000308 43 1 0.000000338 0.000000426 0.000000126 44 1 -0.000000116 -0.000000086 0.000000199 45 1 -0.000000264 -0.000000138 0.000000084 46 1 0.000000440 0.000000142 -0.000000339 47 1 0.000000447 -0.000000025 -0.000000574 48 1 0.000000483 0.000000161 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 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 0.000000162 RMS 0.000000041 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= -4.55D-11 DEPred=-1.69D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.38585134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.74956 0.25044 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 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 -0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84352 R7 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90087 0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 -0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 -0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 0.00000 0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 -0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 -0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 -0.00000 -0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A22 1.92451 0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 0.00000 -0.00000 1.86743 A24 1.91332 0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93345 -0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90850 -0.00000 -0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 1.98297 0.00000 0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.656483D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973892 7.928269 6.666802 2 9 0 -2.010745 10.807671 2.820754 3 9 0 2.349024 9.406361 -0.071946 4 8 0 1.087317 8.425779 4.448302 5 7 0 1.127525 11.186787 5.096717 6 7 0 2.119160 10.907693 5.972496 7 7 0 2.735319 12.582020 4.589403 8 7 0 -0.487344 7.382552 6.488942 9 7 0 3.761455 4.252689 11.999752 10 6 0 3.055872 11.767528 5.628251 11 6 0 1.517463 12.184109 4.282640 12 6 0 -0.104806 10.428555 5.106723 13 6 0 -0.056362 9.192573 4.169300 14 6 0 -1.346828 8.332253 4.367486 15 6 0 -1.354412 7.107838 3.441633 16 6 0 -1.471167 7.876927 5.798364 17 6 0 -2.190558 7.235652 8.031532 18 6 0 -0.870976 7.018652 7.765215 19 6 0 2.981962 4.723771 11.286246 20 6 0 0.123614 6.437371 8.684357 21 6 0 -0.112471 6.380347 10.061758 22 6 0 0.818387 5.817813 10.916928 23 6 0 2.013408 5.306397 10.402800 24 6 0 2.264304 5.366664 9.029858 25 6 0 1.324672 5.928375 8.182152 26 6 0 0.058725 9.653788 2.719805 27 6 0 1.168865 9.310352 1.952777 28 6 0 1.266864 9.753456 0.645389 29 6 0 0.295528 10.538308 0.050607 30 6 0 -0.817126 10.888796 0.804690 31 6 0 -0.912046 10.444203 2.109787 32 1 0 4.002393 11.814582 6.147859 33 1 0 0.888613 12.583489 3.500064 34 1 0 0.945324 8.005938 5.317360 35 1 0 -2.208098 8.961259 4.132522 36 1 0 -2.740500 7.011559 8.932613 37 1 0 -1.024840 6.794616 10.475518 38 1 0 0.629623 5.779438 11.983394 39 1 0 3.192158 4.971406 8.633056 40 1 0 1.514415 5.970811 7.116918 41 1 0 1.950862 8.701023 2.384544 42 1 0 0.412445 10.864220 -0.975671 43 1 0 -1.611965 11.500787 0.395477 44 1 0 -0.927144 11.085601 4.823351 45 1 0 -0.254338 10.104965 6.136239 46 1 0 -0.464699 6.500673 3.615424 47 1 0 -2.238536 6.494274 3.627272 48 1 0 -1.365804 7.414820 2.394506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900071 0.000000 3 F 8.713720 5.416546 0.000000 4 O 4.654318 4.233238 4.794381 0.000000 5 N 5.468521 3.895186 5.601522 2.836410 0.000000 6 N 5.941230 5.196114 6.232344 3.089946 1.352118 7 N 7.652978 5.366708 5.653513 4.473271 2.188389 8 N 2.551934 5.244788 7.428731 2.780664 4.360997 9 N 9.344258 12.670441 13.201560 9.032723 10.132679 10 C 7.223334 5.871453 6.210232 4.053982 2.082861 11 C 6.630888 4.059550 5.231615 3.786491 1.345149 12 C 4.113020 3.000331 5.821063 2.421938 1.446947 13 C 4.043261 2.871712 4.880549 1.404926 2.497714 14 C 2.845592 2.993469 5.875508 2.437281 3.847410 15 C 3.701019 3.808547 5.598561 2.951676 5.053428 16 C 1.736377 4.212667 7.168930 2.944443 4.266225 17 C 1.719250 6.320115 9.538665 5.000040 5.935846 18 C 2.540900 6.332727 8.802877 4.100832 5.337437 19 C 8.190255 11.558785 12.301861 8.003251 9.138916 20 C 3.985957 7.618192 9.510005 4.777724 6.036220 21 C 4.702076 8.696941 10.858530 6.093781 7.020761 22 C 6.074454 9.922233 11.660870 6.979752 7.924412 23 C 6.760552 10.195354 11.253562 6.785590 7.969836 24 C 6.291626 9.296966 9.958372 5.633306 7.115876 25 C 4.977300 7.979794 9.015310 4.498333 6.099973 26 C 5.268108 2.371569 3.619470 2.356631 3.023596 27 C 6.426089 3.620120 2.345527 2.648917 3.661567 28 C 7.587670 4.072628 1.343918 4.032011 4.678480 29 C 7.827863 3.614576 2.348014 4.942614 5.155188 30 C 6.912359 2.344316 3.604249 4.792626 4.721436 31 C 5.598885 1.358205 4.058528 3.679693 3.692293 32 H 8.002580 6.945598 6.871618 4.782274 3.124723 33 H 6.827756 3.467170 4.998619 4.269097 2.134750 34 H 4.145755 4.777143 5.742489 0.975546 3.193693 35 H 2.841844 2.273526 6.216352 3.353538 4.124200 36 H 2.455347 7.231724 10.616987 6.063105 6.863544 37 H 4.426093 8.698968 11.377749 6.591604 7.270168 38 H 6.772662 10.780011 12.705988 7.999388 8.770043 39 H 7.115432 9.742435 9.805955 5.820242 7.443075 40 H 4.917230 7.367428 8.011201 3.651136 5.606898 41 H 6.571764 4.508056 2.586576 2.254012 3.769985 42 H 8.859711 4.504208 2.586969 5.985059 6.122849 43 H 7.344879 2.553704 4.504946 5.759096 5.450235 44 H 4.190016 2.293869 6.125117 3.357583 2.075242 45 H 3.523560 3.817225 6.768095 2.732917 2.039728 46 H 4.200594 4.644566 5.473277 2.609306 5.166147 47 H 3.440325 4.394059 6.573444 3.932697 5.958969 48 H 4.593701 3.479809 4.883602 3.355283 5.267482 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414431 6.405332 0.000000 9 N 9.127652 11.195713 7.630030 0.000000 10 C 1.317288 1.358439 5.702910 9.877585 0.000000 11 C 2.201565 1.317425 5.651723 11.291446 2.085883 12 C 2.434166 3.601575 3.366749 10.030112 3.471991 13 C 3.305457 4.411158 2.973661 10.014697 4.294756 14 C 4.606737 5.896922 2.478149 10.049322 5.724893 15 C 5.736713 6.928921 3.180152 10.371372 6.778245 16 C 4.701735 6.426041 1.299698 8.886656 5.971582 17 C 6.024714 8.043392 2.302629 7.750567 7.337484 18 C 5.222968 7.351340 1.381473 6.858664 6.522160 19 C 8.198857 10.327663 6.489940 1.156987 9.035092 20 C 5.596443 7.832392 2.467080 5.385032 6.807973 21 C 6.496084 8.747418 3.729605 4.825977 7.662643 22 C 7.214313 9.458684 4.874464 3.504820 8.268951 23 C 7.142359 9.340848 5.087481 2.591568 8.101189 24 C 6.330208 8.485332 4.253425 3.507516 7.291678 25 C 5.505216 7.692123 2.874889 4.829069 6.604178 26 C 4.049404 4.385670 4.434310 11.357795 4.680795 27 C 4.428623 4.484349 5.199638 11.543100 4.807038 28 C 5.516950 5.070738 6.545651 12.860909 5.664445 29 C 6.207322 5.543465 7.212756 13.939287 6.343547 30 C 5.943766 5.459938 6.686795 13.796040 6.248121 31 C 4.931892 4.901227 5.360138 12.569322 5.465816 32 H 2.097562 2.150169 6.317987 9.564775 1.080791 33 H 3.230396 2.144058 6.154381 12.243372 3.145152 34 H 3.198011 4.967346 1.952883 8.165282 4.324421 35 H 5.089133 6.144593 3.317533 10.940727 6.149937 36 H 6.896263 8.937455 3.344529 7.700268 8.193654 37 H 6.861440 9.070788 4.065386 5.629680 8.054692 38 H 8.040436 10.265485 5.831517 3.484193 9.062657 39 H 6.593134 8.630254 4.893831 3.489312 7.432005 40 H 5.103746 7.182411 2.528716 5.642978 6.180141 41 H 4.215581 4.531988 4.952706 10.747937 4.598492 42 H 7.154844 6.270297 8.285655 14.942885 7.170457 43 H 6.736186 6.136526 7.440091 14.699244 7.017248 44 H 3.260698 3.963286 4.084139 10.962316 4.120352 45 H 2.510912 4.179301 2.755036 9.206329 3.738938 46 H 5.626184 6.940572 3.005883 9.654572 6.647229 47 H 6.630827 7.919948 3.470572 10.541490 7.735753 48 H 6.094847 6.952463 4.187738 11.337928 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382168 1.552018 0.000000 14 C 4.800850 2.546286 1.563564 0.000000 15 C 5.892665 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975922 2.527142 1.506716 2.481796 17 C 7.231240 4.806193 4.827128 3.916586 4.667189 18 C 6.671950 4.391131 4.280202 3.673764 4.351439 19 C 10.336919 8.958750 8.936024 8.923497 9.275013 20 C 7.371766 5.364810 5.292378 4.938436 5.488191 21 C 8.350961 6.398470 6.529382 6.144779 6.774785 22 C 9.221292 7.474605 7.595043 7.342054 7.890834 23 C 9.219829 7.666275 7.631699 7.541353 7.940104 24 C 8.340948 6.828354 6.606671 6.600963 6.881501 25 C 7.374115 5.635005 5.353991 5.240917 5.571457 26 C 3.312537 2.514833 1.525451 2.537102 2.999976 27 C 3.715947 3.580501 2.535355 3.621631 3.665336 28 C 4.381834 4.716009 3.805715 4.764999 4.657184 29 C 4.702328 5.073127 4.347236 5.118540 5.097988 30 C 4.384550 4.384827 3.844026 4.417014 4.640882 31 C 3.694737 3.103789 2.557414 3.121950 3.619508 32 H 3.128973 4.458040 5.221410 6.626501 7.627087 33 H 1.080455 2.865655 3.583178 4.880843 5.917545 34 H 4.342246 2.648814 1.931197 2.502540 3.100601 35 H 4.928398 2.743330 2.164447 1.092082 2.154363 36 H 8.155230 5.767164 5.886474 4.952468 5.664042 37 H 8.594283 6.547972 6.815903 6.306827 7.048565 38 H 10.055331 8.333203 8.554538 8.271957 8.869201 39 H 8.588004 7.285978 6.949550 7.077625 7.224023 40 H 6.829218 5.151140 4.640640 4.617629 4.799033 41 H 3.990300 3.823663 2.730554 3.865594 3.818444 42 H 5.532902 6.119875 5.430001 6.168892 6.061746 43 H 5.036893 5.061329 4.689296 5.087904 5.351954 44 H 2.734080 1.090068 2.183941 2.822210 4.232529 45 H 3.301205 1.089484 2.177270 2.732129 4.177779 46 H 6.056038 4.216842 2.778461 2.167588 1.091073 47 H 6.849180 4.713825 3.512335 2.172839 1.092061 48 H 5.884251 4.246038 2.832833 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607395 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718298 3.028499 2.501374 3.717409 1.398650 22 C 5.973418 4.403354 3.772169 2.452423 2.418871 23 C 6.320659 5.197910 4.267124 1.434582 2.793469 24 C 5.540553 4.933109 3.762761 2.453493 2.418334 25 C 4.158848 3.753465 2.486646 3.719286 1.397793 26 C 3.869797 6.254686 5.767534 10.307002 6.776831 27 C 4.879857 7.248542 6.572463 10.556405 7.393289 28 C 6.129545 8.535116 7.920949 11.893995 8.770886 29 C 6.575778 8.987954 8.559432 12.933111 9.559753 30 C 5.868211 8.213344 7.964284 12.739844 9.098864 31 C 4.528699 6.855396 6.612106 11.493217 7.768672 32 H 6.751824 7.928900 7.026130 8.816115 7.098813 33 H 5.744777 7.656034 7.228767 11.259747 8.076936 34 H 2.467273 4.218273 3.204009 7.109719 3.804245 35 H 2.119875 4.263836 4.331059 9.801469 5.703165 36 H 3.490500 1.079167 2.204085 6.596979 2.931634 37 H 4.821450 2.743443 2.723897 4.582590 2.157506 38 H 6.860567 5.068648 4.645480 2.670945 3.401847 39 H 6.182567 5.870458 4.631784 2.672999 3.401125 40 H 3.779625 4.020344 2.684837 4.592614 2.146828 41 H 4.903425 7.154519 6.304345 9.804183 6.939063 42 H 7.639336 10.053449 9.635281 13.952138 10.629984 43 H 6.507178 8.765585 8.657462 13.625013 9.866912 44 H 3.397381 5.168244 5.019740 9.875373 6.133310 45 H 2.561051 3.946395 3.543886 8.121173 4.481852 46 H 2.769888 4.797999 4.201682 8.595253 5.103352 47 H 2.685931 4.466481 4.389506 9.436534 5.581855 48 H 3.436698 5.699858 5.407987 10.257088 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040460 9.082105 9.041516 7.941082 6.731906 27 C 8.716783 9.626872 9.388705 8.175434 7.089932 28 C 10.096951 11.008857 10.748987 9.515154 8.452063 29 C 10.847960 11.858895 11.725694 10.547461 9.403863 30 C 10.320657 11.430098 11.458570 10.375092 9.144398 31 C 8.965941 10.097704 10.184763 9.151939 7.891085 32 H 7.860128 8.297177 8.026023 7.273411 6.779083 33 H 9.084986 10.039382 10.093018 9.195310 8.148781 34 H 5.125503 6.013249 5.855768 4.742164 3.559101 35 H 6.797690 8.066538 8.396161 7.543699 6.170765 36 H 2.929153 4.245965 5.260102 5.269080 4.273418 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281455 9.077279 8.707458 7.441532 6.456930 42 H 11.924994 12.925360 12.764094 11.565601 10.443201 43 H 11.041032 12.202613 12.315045 11.278540 10.015384 44 H 7.088301 8.241854 8.554314 7.783719 6.553563 45 H 5.413188 6.510407 6.809733 6.096563 4.911510 46 H 6.457071 7.444769 7.323646 6.168431 4.938054 47 H 6.777591 7.933566 8.086895 7.122852 5.810647 48 H 7.837585 8.941634 8.944121 7.835849 6.553245 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654477 5.647899 6.481399 7.248876 7.254950 33 H 3.143353 3.631262 4.037491 4.053796 3.612003 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759321 4.034481 4.986285 5.041553 4.089581 36 H 7.308627 8.323803 9.604949 10.027236 9.208445 37 H 8.336671 9.153053 10.518464 11.155150 10.503827 38 H 10.057365 10.647601 12.031178 12.851065 12.375865 39 H 8.167597 8.218654 9.506712 10.631994 10.600621 40 H 5.917597 6.159568 7.500024 8.501792 8.334679 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728907 3.973028 4.903432 4.957171 4.024981 45 H 3.460288 4.489796 5.708507 6.125770 5.418168 46 H 3.319374 3.650647 4.732865 5.439519 5.223031 47 H 4.010415 4.727008 5.639301 5.963910 5.412873 48 H 2.673589 3.195734 3.931866 4.243826 3.859672 31 32 33 34 35 31 C 0.000000 32 H 6.506587 0.000000 33 H 3.122785 4.159047 0.000000 34 H 4.436608 4.953904 4.925419 0.000000 35 H 2.823178 7.125534 4.807304 3.501507 0.000000 36 H 7.853486 8.734443 8.586586 5.257770 5.208229 37 H 9.127852 8.318760 9.264412 5.652915 6.806471 38 H 11.028368 9.047210 10.877917 7.035124 8.933803 39 H 9.452462 7.325417 9.465608 5.024986 8.083100 40 H 7.139349 6.424856 7.563120 2.775611 5.630853 41 H 3.363095 5.297695 4.176877 3.177367 4.518861 42 H 3.383894 8.033405 4.818176 6.932242 6.048318 43 H 2.131928 8.044215 4.130810 6.555809 4.557421 44 H 2.788378 5.156168 2.700320 3.637925 2.575057 45 H 4.093896 4.587231 3.794581 2.552580 3.023264 46 H 4.244819 7.389572 6.232609 2.674057 3.059627 47 H 4.434442 8.579524 6.846443 3.908772 2.518377 48 H 3.076381 7.890698 5.746285 3.772773 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317566 0.000000 38 H 4.709896 2.457951 0.000000 39 H 6.280796 4.949933 4.294679 0.000000 40 H 4.741752 4.290299 4.949956 2.472308 0.000000 41 H 8.230454 8.829103 10.120240 7.382057 5.480868 42 H 11.088650 12.237533 13.922627 11.609466 9.521018 43 H 9.711306 11.140018 13.116340 11.557254 9.248387 44 H 6.064001 7.097119 9.046828 8.298546 6.114142 45 H 4.854881 5.511935 7.326717 6.668272 4.602330 46 H 5.806271 6.889199 8.469985 6.394364 4.056859 47 H 5.354083 6.961447 8.863527 7.541183 5.151338 48 H 6.693225 8.111947 9.929903 8.103382 5.716817 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955851 4.499715 0.000000 45 H 4.572656 7.183338 6.061999 1.771437 0.000000 46 H 3.491639 6.394379 6.056849 4.763875 4.403372 47 H 4.895423 6.878315 5.991850 4.922463 4.823800 48 H 3.557343 5.139905 4.555419 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306994 0.0724195 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4933828185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000017 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1133. 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 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1102 310. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000000502 -0.000000493 2 9 0.000000132 0.000000111 -0.000000040 3 9 0.000000647 0.000000818 0.000000311 4 8 0.000000242 0.000000158 0.000000065 5 7 -0.000000490 0.000000366 0.000000559 6 7 -0.000000064 -0.000000031 0.000000449 7 7 -0.000000230 0.000000337 0.000000902 8 7 -0.000000055 -0.000000134 -0.000000269 9 7 -0.000000444 -0.000000411 -0.000000103 10 6 -0.000000330 0.000000360 0.000000729 11 6 -0.000000113 -0.000000025 0.000000397 12 6 -0.000000158 -0.000000020 0.000000133 13 6 -0.000000044 0.000000153 0.000000052 14 6 0.000000214 0.000000080 -0.000000216 15 6 0.000000300 0.000000091 -0.000000352 16 6 0.000000030 -0.000000241 -0.000000325 17 6 -0.000000159 -0.000000599 -0.000000563 18 6 -0.000000153 -0.000000395 -0.000000130 19 6 -0.000000209 -0.000000534 -0.000000003 20 6 -0.000000222 -0.000000386 -0.000000335 21 6 -0.000000385 -0.000000618 -0.000000341 22 6 -0.000000537 -0.000000532 -0.000000240 23 6 -0.000000325 -0.000000423 -0.000000198 24 6 -0.000000180 -0.000000217 -0.000000271 25 6 -0.000000077 -0.000000220 -0.000000172 26 6 0.000000275 0.000000279 0.000000091 27 6 0.000000371 0.000000444 0.000000213 28 6 0.000000404 0.000000682 0.000000330 29 6 0.000000521 0.000000640 0.000000181 30 6 0.000000359 0.000000456 0.000000175 31 6 0.000000195 0.000000309 0.000000072 32 1 -0.000000413 0.000000262 0.000000839 33 1 -0.000000131 0.000000316 0.000000538 34 1 0.000000093 0.000000066 0.000000007 35 1 0.000000113 -0.000000074 -0.000000250 36 1 -0.000000295 -0.000000706 -0.000000585 37 1 -0.000000440 -0.000000733 -0.000000346 38 1 -0.000000547 -0.000000731 -0.000000251 39 1 -0.000000026 -0.000000121 -0.000000074 40 1 0.000000050 -0.000000112 -0.000000146 41 1 0.000000356 0.000000511 0.000000222 42 1 0.000000578 0.000000779 0.000000296 43 1 0.000000343 0.000000438 0.000000125 44 1 -0.000000183 -0.000000046 0.000000157 45 1 -0.000000242 -0.000000154 0.000000117 46 1 0.000000451 0.000000140 -0.000000332 47 1 0.000000441 -0.000000020 -0.000000564 48 1 0.000000488 0.000000190 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 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 0.000000184 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.82402256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 0.00000 0.00000 2.65493 R6 1.84352 -0.00000 0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 0.00000 -0.00000 -0.00000 2.95471 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 -0.00000 0.00000 0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R27 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 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 2.03933 -0.00000 0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 -0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 0.00000 0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.56158 -0.00000 0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 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 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.596441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973910 7.928218 6.666781 2 9 0 -2.010740 10.807690 2.820767 3 9 0 2.349007 9.406358 -0.071954 4 8 0 1.087308 8.425767 4.448293 5 7 0 1.127536 11.186764 5.096729 6 7 0 2.119163 10.907659 5.972514 7 7 0 2.735352 12.581975 4.589421 8 7 0 -0.487349 7.382554 6.488938 9 7 0 3.761479 4.252764 11.999766 10 6 0 3.055887 11.767483 5.628274 11 6 0 1.517495 12.184076 4.282649 12 6 0 -0.104803 10.428545 5.106728 13 6 0 -0.056367 9.192568 4.169298 14 6 0 -1.346838 8.332255 4.367481 15 6 0 -1.354431 7.107847 3.441618 16 6 0 -1.471176 7.876916 5.798355 17 6 0 -2.190572 7.235606 8.031512 18 6 0 -0.870983 7.018636 7.765204 19 6 0 2.981981 4.723831 11.286256 20 6 0 0.123612 6.437372 8.684351 21 6 0 -0.112476 6.380350 10.061751 22 6 0 0.818389 5.817835 10.916927 23 6 0 2.013419 5.306436 10.402804 24 6 0 2.264318 5.366700 9.029863 25 6 0 1.324679 5.928393 8.182151 26 6 0 0.058719 9.653790 2.719805 27 6 0 1.168854 9.310348 1.952772 28 6 0 1.266853 9.753459 0.645386 29 6 0 0.295523 10.538325 0.050612 30 6 0 -0.817126 10.888818 0.804701 31 6 0 -0.912046 10.444218 2.109795 32 1 0 4.002406 11.814527 6.147890 33 1 0 0.888655 12.583461 3.500066 34 1 0 0.945318 8.005929 5.317354 35 1 0 -2.208105 8.961267 4.132525 36 1 0 -2.740517 7.011495 8.932587 37 1 0 -1.024852 6.794609 10.475508 38 1 0 0.629623 5.779464 11.983392 39 1 0 3.192179 4.971454 8.633064 40 1 0 1.514424 5.970826 7.116918 41 1 0 1.950846 8.701009 2.384532 42 1 0 0.412440 10.864242 -0.975664 43 1 0 -1.611960 11.500820 0.395494 44 1 0 -0.927133 11.085601 4.823358 45 1 0 -0.254339 10.104951 6.136242 46 1 0 -0.464720 6.500677 3.615400 47 1 0 -2.238557 6.494285 3.627256 48 1 0 -1.365827 7.414837 2.394493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900090 0.000000 3 F 8.713719 5.416546 0.000000 4 O 4.654324 4.233238 4.794380 0.000000 5 N 5.468551 3.895187 5.601529 2.836405 0.000000 6 N 5.941252 5.196115 6.232362 3.089946 1.352118 7 N 7.653009 5.366713 5.653515 4.473258 2.188389 8 N 2.551933 5.244784 7.428728 2.780659 4.360977 9 N 9.344258 12.670422 13.201554 9.032712 10.132617 10 C 7.223358 5.871457 6.210249 4.053976 2.082861 11 C 6.630922 4.059554 5.231606 3.786475 1.345149 12 C 4.113050 3.000328 5.821065 2.421939 1.446947 13 C 4.043273 2.871712 4.880549 1.404926 2.497714 14 C 2.845591 2.993472 5.875505 2.437282 3.847409 15 C 3.701000 3.808548 5.598554 2.951678 5.053427 16 C 1.736377 4.212671 7.168928 2.944443 4.266226 17 C 1.719250 6.320126 9.538664 5.000044 5.935861 18 C 2.540900 6.332727 8.802875 4.100832 5.337428 19 C 8.190255 11.558768 12.301856 8.003240 9.138858 20 C 3.985957 7.618186 9.510002 4.777720 6.036193 21 C 4.702077 8.696931 10.858527 6.093777 7.020733 22 C 6.074454 9.922219 11.660866 6.979745 7.924372 23 C 6.760552 10.195340 11.253557 6.785581 7.969786 24 C 6.291626 9.296955 9.958367 5.633295 7.115825 25 C 4.977300 7.979787 9.015306 4.498324 6.099932 26 C 5.268117 2.371569 3.619470 2.356631 3.023599 27 C 6.426092 3.620120 2.345527 2.648917 3.661572 28 C 7.587672 4.072628 1.343918 4.032010 4.678485 29 C 7.827869 3.614576 2.348014 4.942613 5.155193 30 C 6.912370 2.344316 3.604249 4.792626 4.721439 31 C 5.598898 1.358205 4.058528 3.679693 3.692296 32 H 8.002601 6.945602 6.871642 4.782271 3.124724 33 H 6.827795 3.467175 4.998594 4.269077 2.134750 34 H 4.145762 4.777143 5.742489 0.975546 3.193680 35 H 2.841848 2.273531 6.216352 3.353538 4.124200 36 H 2.455347 7.231737 10.616986 6.063110 6.863565 37 H 4.426093 8.698958 11.377747 6.591602 7.270149 38 H 6.772662 10.779995 12.705984 7.999382 8.770003 39 H 7.115432 9.742424 9.805950 5.820229 7.443016 40 H 4.917230 7.367425 8.011198 3.651125 5.606858 41 H 6.571764 4.508056 2.586576 2.254011 3.769991 42 H 8.859716 4.504208 2.586969 5.985059 6.122854 43 H 7.344892 2.553704 4.504946 5.759096 5.450237 44 H 4.190056 2.293863 6.125115 3.357583 2.075243 45 H 3.523592 3.817219 6.768098 2.732919 2.039728 46 H 4.200576 4.644565 5.473265 2.609306 5.166143 47 H 3.440294 4.394063 6.573437 3.932697 5.958968 48 H 4.593684 3.479810 4.883596 3.355286 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414405 6.405306 0.000000 9 N 9.127573 11.195620 7.630030 0.000000 10 C 1.317289 1.358439 5.702882 9.877488 0.000000 11 C 2.201565 1.317425 5.651701 11.291372 2.085883 12 C 2.434165 3.601575 3.366736 10.030074 3.471991 13 C 3.305459 4.411154 2.973655 10.014681 4.294755 14 C 4.606735 5.896919 2.478150 10.049324 5.724891 15 C 5.736713 6.928915 3.180165 10.371400 6.778243 16 C 4.701731 6.426039 1.299697 8.886656 5.971578 17 C 6.024721 8.043406 2.302629 7.750568 7.337492 18 C 5.222951 7.351326 1.381473 6.858664 6.522141 19 C 8.198783 10.327578 6.489940 1.156987 9.035002 20 C 5.596405 7.832355 2.467080 5.385032 6.807931 21 C 6.496045 8.747381 3.729603 4.825977 7.662600 22 C 7.214260 9.458629 4.874463 3.504821 8.268891 23 C 7.142294 9.340776 5.087481 2.591568 8.101112 24 C 6.330141 8.485257 4.253426 3.507517 7.291598 25 C 5.505161 7.692065 2.874891 4.829070 6.604116 26 C 4.049412 4.385670 4.434306 11.357781 4.680802 27 C 4.428636 4.484349 5.199634 11.543091 4.807049 28 C 5.516965 5.070740 6.545648 12.860900 5.664460 29 C 6.207334 5.543470 7.212753 13.939276 6.343560 30 C 5.943774 5.459944 6.686792 13.796026 6.248131 31 C 4.931897 4.901231 5.360135 12.569307 5.465823 32 H 2.097562 2.150169 6.317958 9.564662 1.080791 33 H 3.230396 2.144058 6.154363 12.243305 3.145152 34 H 3.197998 4.967324 1.952880 8.165271 4.324403 35 H 5.089131 6.144595 3.317532 10.940723 6.149937 36 H 6.896276 8.937477 3.344529 7.700269 8.193669 37 H 6.861412 9.070764 4.065382 5.629680 8.054662 38 H 8.040384 10.265431 5.831514 3.484193 9.062597 39 H 6.593058 8.630166 4.893833 3.489312 7.431914 40 H 5.103694 7.182353 2.528721 5.642978 6.180080 41 H 4.215596 4.531985 4.952702 10.747930 4.598504 42 H 7.154856 6.270303 8.285654 14.942874 7.170471 43 H 6.736192 6.136533 7.440089 14.699228 7.017257 44 H 3.260697 3.963289 4.084130 10.962279 4.120352 45 H 2.510909 4.179301 2.755019 9.206291 3.738936 46 H 5.626183 6.940560 3.005901 9.654609 6.647224 47 H 6.630825 7.919944 3.470587 10.541526 7.735750 48 H 6.094850 6.952459 4.187749 11.337956 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382161 1.552018 0.000000 14 C 4.800847 2.546286 1.563563 0.000000 15 C 5.892657 3.919337 2.561358 1.535075 0.000000 16 C 5.457211 2.975926 2.527143 1.506716 2.481795 17 C 7.231258 4.806210 4.827134 3.916586 4.667181 18 C 6.671941 4.391128 4.280201 3.673765 4.351446 19 C 10.336851 8.958715 8.936009 8.923499 9.275039 20 C 7.371737 5.364795 5.292372 4.938437 5.488205 21 C 8.350932 6.398453 6.529374 6.144777 6.774797 22 C 9.221249 7.474580 7.595033 7.342054 7.890851 23 C 9.219771 7.666244 7.631687 7.541355 7.940127 24 C 8.340887 6.828323 6.606658 6.600966 6.881527 25 C 7.374068 5.634982 5.353982 5.240921 5.571480 26 C 3.312530 2.514833 1.525451 2.537101 2.999973 27 C 3.715938 3.580503 2.535355 3.621628 3.665329 28 C 4.381826 4.716010 3.805715 4.764997 4.657178 29 C 4.702324 5.073127 4.347236 5.118540 5.097985 30 C 4.384549 4.384825 3.844026 4.417015 4.640881 31 C 3.694736 3.103787 2.557414 3.121951 3.619507 32 H 3.128973 4.458040 5.221411 6.626498 7.627086 33 H 1.080455 2.865656 3.583168 4.880840 5.917534 34 H 4.342225 2.648809 1.931196 2.502543 3.100610 35 H 4.928400 2.743329 2.164446 1.092082 2.154363 36 H 8.155256 5.767185 5.886482 4.952468 5.664032 37 H 8.594265 6.547960 6.815897 6.306823 7.048571 38 H 10.055289 8.333178 8.554527 8.271955 8.869216 39 H 8.587933 7.285944 6.949537 7.077630 7.224054 40 H 6.829170 5.151118 4.640632 4.617636 4.799060 41 H 3.990288 3.823666 2.730554 3.865590 3.818436 42 H 5.532898 6.119875 5.430001 6.168892 6.061743 43 H 5.036894 5.061326 4.689296 5.087906 5.351954 44 H 2.734085 1.090068 2.183941 2.822214 4.232531 45 H 3.301207 1.089483 2.177270 2.732127 4.177779 46 H 6.056024 4.216841 2.778459 2.167588 1.091073 47 H 6.849175 4.713825 3.512335 2.172839 1.092061 48 H 5.884243 4.246038 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533540 1.473743 4.228050 0.000000 21 C 4.718297 3.028501 2.501374 3.717409 1.398650 22 C 5.973416 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197910 4.267123 1.434583 2.793469 24 C 5.540554 4.933108 3.762761 2.453494 2.418334 25 C 4.158849 3.753463 2.486646 3.719286 1.397793 26 C 3.869797 6.254691 5.767533 10.306990 6.776826 27 C 4.879856 7.248543 6.572461 10.556395 7.393286 28 C 6.129543 8.535117 7.920947 11.893987 8.770883 29 C 6.575779 8.987958 8.559432 12.933100 9.559750 30 C 5.868213 8.213350 7.964284 12.739831 9.098860 31 C 4.528702 6.855403 6.612106 11.493203 7.768667 32 H 6.751818 7.928904 7.026108 8.816011 7.098765 33 H 5.744781 7.656056 7.228763 11.259687 8.076912 34 H 2.467276 4.218277 3.204009 7.109709 3.804240 35 H 2.119875 4.263838 4.331058 9.801465 5.703163 36 H 3.490500 1.079167 2.204085 6.596980 2.931633 37 H 4.821447 2.743447 2.723896 4.582591 2.157505 38 H 6.860565 5.068650 4.645480 2.670945 3.401847 39 H 6.182569 5.870456 4.631784 2.673000 3.401125 40 H 3.779628 4.020342 2.684837 4.592614 2.146828 41 H 4.903422 7.154518 6.304342 9.804176 6.939060 42 H 7.639337 10.053452 9.635281 13.952128 10.629981 43 H 6.507182 8.765593 8.657462 13.624998 9.866908 44 H 3.397390 5.168267 5.019742 9.875340 6.133299 45 H 2.561054 3.946414 3.543883 8.121137 4.481834 46 H 2.769888 4.797993 4.201691 8.595287 5.103372 47 H 2.685929 4.466468 4.389512 9.436567 5.581872 48 H 3.436698 5.699852 5.407993 10.257114 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419761 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040454 9.082096 9.041506 7.941073 6.731899 27 C 8.716779 9.626866 9.388698 8.175427 7.089927 28 C 10.096947 11.008851 10.748981 9.515147 8.452059 29 C 10.847955 11.858887 11.725686 10.547454 9.403859 30 C 10.320649 11.430088 11.458559 10.375084 9.144393 31 C 8.965932 10.097693 10.184751 9.151929 7.891079 32 H 7.860079 8.297108 8.025934 7.273321 6.779013 33 H 9.084963 10.039346 10.092967 9.195256 8.148741 34 H 5.125500 6.013243 5.855759 4.742153 3.559092 35 H 6.797684 8.066532 8.396157 7.543699 6.170766 36 H 2.929156 4.245968 5.260102 5.269078 4.273416 37 H 1.084082 2.132246 3.383937 3.866193 3.395601 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281452 9.077274 8.707453 7.441525 6.456924 42 H 11.924989 12.925353 12.764086 11.565595 10.443197 43 H 11.041023 12.202601 12.315033 11.278532 10.015379 44 H 7.088287 8.241831 8.554286 7.783692 6.553544 45 H 5.413169 6.510380 6.809701 6.096531 4.911484 46 H 6.457089 7.444793 7.323677 6.168465 4.938084 47 H 6.777605 7.933588 8.086924 7.122885 5.810676 48 H 7.837595 8.941650 8.944144 7.835875 6.553268 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654486 5.647915 6.481419 7.248894 7.254963 33 H 3.143339 3.631240 4.037468 4.053779 3.611994 34 H 3.201369 3.615506 4.998452 5.879951 5.637490 35 H 2.759322 4.034480 4.986285 5.041555 4.089584 36 H 7.308633 8.323805 9.604951 10.027240 9.208453 37 H 8.336665 9.153049 10.518460 11.155145 10.503819 38 H 10.057355 10.647594 12.031171 12.851056 12.375853 39 H 8.167587 8.218646 9.506705 10.631987 10.600613 40 H 5.917592 6.159563 7.500021 8.501790 8.334678 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376875 2.164216 1.083401 44 H 2.728905 3.973027 4.903430 4.957167 4.024976 45 H 3.460288 4.489799 5.708508 6.125770 5.418165 46 H 3.319368 3.650636 4.732855 5.439511 5.223027 47 H 4.010414 4.727002 5.639296 5.963908 5.412874 48 H 2.673587 3.195729 3.931861 4.243823 3.859671 31 32 33 34 35 31 C 0.000000 32 H 6.506596 0.000000 33 H 3.122779 4.159046 0.000000 34 H 4.436608 4.953887 4.925398 0.000000 35 H 2.823181 7.125533 4.807309 3.501509 0.000000 36 H 7.853495 8.734453 8.586617 5.257775 5.208231 37 H 9.127844 8.318725 9.264400 5.652913 6.806462 38 H 11.028355 9.047140 10.877882 7.035118 8.933795 39 H 9.452452 7.325313 9.465545 5.024973 8.083101 40 H 7.139346 6.424788 7.563077 2.775600 5.630857 41 H 3.363095 5.297712 4.176853 3.177367 4.518859 42 H 3.383894 8.033424 4.818159 6.932243 6.048320 43 H 2.131928 8.044226 4.130806 6.555810 4.557425 44 H 2.788373 5.156168 2.700329 3.637923 2.575059 45 H 4.093893 4.587228 3.794585 2.552577 3.023259 46 H 4.244816 7.389568 6.232591 2.674068 3.059627 47 H 4.434443 8.579521 6.846437 3.908780 2.518378 48 H 3.076380 7.890702 5.746273 3.772783 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.317575 0.000000 38 H 4.709900 2.457951 0.000000 39 H 6.280793 4.949933 4.294679 0.000000 40 H 4.741748 4.290299 4.949957 2.472308 0.000000 41 H 8.230454 8.829101 10.120236 7.382048 5.480860 42 H 11.088654 12.237527 13.922618 11.609460 9.521017 43 H 9.711315 11.140009 13.116326 11.557246 9.248386 44 H 6.064030 7.097109 9.046805 8.298517 6.114125 45 H 4.854904 5.511922 7.326691 6.668237 4.602307 46 H 5.806261 6.889211 8.470008 6.394403 4.056893 47 H 5.354065 6.961453 8.863546 7.541222 5.151370 48 H 6.693215 8.111951 9.929917 8.103413 5.716844 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462837 5.955847 4.499709 0.000000 45 H 4.572660 7.183337 6.061994 1.771437 0.000000 46 H 3.491627 6.394371 6.056846 4.763876 4.403373 47 H 4.895415 6.878313 5.991853 4.922466 4.823799 48 H 3.557338 5.139902 4.555418 4.423386 4.740549 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306991 0.0724199 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4942135272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= 0.000037 -0.000011 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2452 1408. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000052 -0.000000318 -0.000000428 2 9 0.000000041 0.000000078 -0.000000039 3 9 0.000000581 0.000000880 0.000000395 4 8 0.000000128 0.000000235 0.000000057 5 7 0.000000093 -0.000000235 -0.000000029 6 7 -0.000000453 0.000000364 0.000000853 7 7 -0.000000322 0.000000197 0.000000521 8 7 -0.000000009 -0.000000321 -0.000000320 9 7 -0.000000330 -0.000000569 -0.000000029 10 6 -0.000000269 0.000000097 0.000000669 11 6 -0.000000403 0.000000767 0.000000989 12 6 -0.000000089 -0.000000073 0.000000101 13 6 0.000000172 0.000000066 0.000000136 14 6 0.000000082 -0.000000173 -0.000000250 15 6 0.000000376 0.000000043 -0.000000420 16 6 -0.000000057 -0.000000189 -0.000000267 17 6 -0.000000188 -0.000000347 -0.000000411 18 6 -0.000000178 -0.000000443 -0.000000435 19 6 -0.000000762 -0.000000198 -0.000000436 20 6 -0.000000181 -0.000000365 -0.000000316 21 6 -0.000000326 -0.000000586 -0.000000160 22 6 -0.000000237 -0.000000701 -0.000000319 23 6 -0.000000209 -0.000000506 -0.000000097 24 6 -0.000000173 -0.000000275 0.000000091 25 6 0.000000062 -0.000000278 -0.000000190 26 6 0.000000230 0.000000300 0.000000123 27 6 0.000000397 0.000000550 0.000000188 28 6 0.000000532 0.000000672 0.000000213 29 6 0.000000419 0.000000614 0.000000267 30 6 0.000000354 0.000000416 0.000000092 31 6 0.000000287 0.000000293 0.000000016 32 1 -0.000000372 0.000000256 0.000000852 33 1 -0.000000122 0.000000269 0.000000614 34 1 0.000000044 0.000000090 0.000000014 35 1 0.000000121 -0.000000100 -0.000000236 36 1 -0.000000303 -0.000000671 -0.000000539 37 1 -0.000000480 -0.000000715 -0.000000369 38 1 -0.000000582 -0.000000745 -0.000000348 39 1 -0.000000119 -0.000000116 -0.000000090 40 1 0.000000027 -0.000000090 -0.000000154 41 1 0.000000390 0.000000550 0.000000255 42 1 0.000000578 0.000000760 0.000000296 43 1 0.000000337 0.000000384 0.000000106 44 1 -0.000000115 -0.000000060 0.000000175 45 1 -0.000000243 -0.000000114 0.000000107 46 1 0.000000410 0.000000143 -0.000000343 47 1 0.000000431 -0.000000017 -0.000000568 48 1 0.000000481 0.000000181 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 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 0.000000540 RMS 0.000000112 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-12 DEPred=-1.60D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.00600985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60500458D-03 Quartic linear search produced a step of -0.44204. Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 -0.00000 -0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 -0.00000 -0.00000 0.00000 0.00000 3.24891 R3 2.56664 0.00000 0.00000 0.00000 0.00000 2.56664 R4 2.53964 -0.00000 -0.00000 -0.00000 -0.00000 2.53964 R5 2.65493 -0.00000 -0.00000 -0.00000 -0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73433 0.00000 -0.00000 0.00000 0.00000 2.73433 R10 2.48931 0.00000 -0.00000 0.00000 0.00000 2.48931 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48957 -0.00000 -0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 0.00000 0.00000 0.00000 0.00000 2.45607 R14 2.61061 0.00000 -0.00000 -0.00000 -0.00000 2.61061 R15 2.18639 0.00000 0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 R17 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 0.00000 -0.00000 0.00000 0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R20 2.05883 -0.00000 0.00000 -0.00000 0.00000 2.05883 R21 2.95471 0.00000 0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90087 0.00000 -0.00000 -0.00000 -0.00000 2.90087 R24 2.84728 -0.00000 -0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R27 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 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 2.03933 0.00000 0.00000 0.00000 0.00000 2.03933 R31 2.78497 0.00000 0.00000 -0.00000 -0.00000 2.78497 R32 2.71097 -0.00000 -0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R34 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R37 2.64153 -0.00000 -0.00000 -0.00000 -0.00000 2.64153 R38 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R39 2.63991 -0.00000 -0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63120 0.00000 0.00000 -0.00000 0.00000 2.63120 R44 2.63159 0.00000 -0.00000 -0.00000 -0.00000 2.63159 R45 2.61521 0.00000 0.00000 0.00000 0.00000 2.61521 R46 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R47 2.61388 -0.00000 0.00000 -0.00000 0.00000 2.61388 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61162 -0.00000 0.00000 0.00000 0.00000 2.61162 R51 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.56158 -0.00000 0.00000 0.00000 0.00000 1.56158 A2 1.86849 -0.00000 0.00000 0.00000 0.00000 1.86849 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 -0.00000 -0.00000 2.10827 A5 2.26477 -0.00000 -0.00000 0.00000 0.00000 2.26477 A6 1.79006 -0.00000 -0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A8 1.96153 -0.00000 -0.00000 -0.00000 -0.00000 1.96153 A9 2.00801 0.00000 0.00000 0.00000 0.00000 2.00801 A10 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90164 -0.00000 -0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 -0.00000 0.00000 -0.00000 -0.00000 1.85362 A18 1.92469 -0.00000 -0.00000 0.00000 0.00000 1.92469 A19 1.91613 -0.00000 0.00000 -0.00000 -0.00000 1.91613 A20 1.89773 0.00000 -0.00000 0.00000 0.00000 1.89773 A21 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86743 -0.00000 0.00000 0.00000 0.00000 1.86743 A24 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A25 1.91294 0.00000 -0.00000 -0.00000 -0.00000 1.91294 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A28 1.93346 -0.00000 -0.00000 0.00000 -0.00000 1.93346 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88253 A30 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90851 A31 1.90260 -0.00000 0.00000 -0.00000 -0.00000 1.90260 A32 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A33 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A34 1.92795 0.00000 -0.00000 -0.00000 -0.00000 1.92795 A35 1.93308 0.00000 -0.00000 -0.00000 -0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 0.00000 0.00000 1.89700 A37 1.89431 -0.00000 0.00000 0.00000 0.00000 1.89431 A38 1.88885 -0.00000 -0.00000 -0.00000 -0.00000 1.88885 A39 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-3.12036 D28 0.01218 -0.00000 -0.00000 -0.00000 -0.00000 0.01218 D29 3.14024 -0.00000 -0.00000 -0.00000 -0.00001 3.14024 D30 0.90251 0.00000 0.00000 -0.00000 -0.00000 0.90251 D31 3.02019 0.00000 0.00000 -0.00000 -0.00000 3.02019 D32 -1.14489 0.00000 0.00000 -0.00000 -0.00000 -1.14489 D33 3.03231 0.00000 0.00000 -0.00000 -0.00000 3.03231 D34 -1.13320 0.00000 0.00000 -0.00000 -0.00000 -1.13320 D35 0.98491 0.00000 0.00000 -0.00000 -0.00000 0.98490 D36 -1.16025 -0.00000 0.00000 -0.00000 -0.00000 -1.16025 D37 0.95743 0.00000 0.00000 -0.00000 -0.00000 0.95743 D38 3.07554 -0.00000 0.00000 -0.00000 -0.00000 3.07554 D39 -1.04444 -0.00000 0.00000 -0.00000 -0.00000 -1.04445 D40 1.08536 0.00000 0.00000 -0.00000 -0.00000 1.08536 D41 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D42 3.12509 -0.00000 0.00000 -0.00000 -0.00000 3.12509 D43 -1.02829 0.00000 0.00000 -0.00000 -0.00000 -1.02829 D44 1.03672 -0.00000 0.00000 -0.00000 -0.00000 1.03672 D45 1.01570 -0.00000 0.00000 -0.00000 -0.00000 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D100 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D101 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D102 0.01319 -0.00000 -0.00000 -0.00000 -0.00000 0.01319 D103 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 -0.01395 -0.00000 0.00000 0.00000 0.00000 -0.01395 D106 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D107 -3.13803 -0.00000 0.00000 0.00000 0.00000 -3.13802 D108 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D109 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D110 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D111 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D112 -3.13757 -0.00000 -0.00000 -0.00000 -0.00000 -3.13757 D113 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D114 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D115 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D116 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D117 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.038713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973900 7.928230 6.666786 2 9 0 -2.010748 10.807671 2.820756 3 9 0 2.349023 9.406373 -0.071947 4 8 0 1.087314 8.425778 4.448298 5 7 0 1.127525 11.186778 5.096727 6 7 0 2.119147 10.907685 5.972521 7 7 0 2.735333 12.582000 4.589426 8 7 0 -0.487341 7.382555 6.488939 9 7 0 3.761463 4.252717 11.999759 10 6 0 3.055868 11.767513 5.628283 11 6 0 1.517480 12.184093 4.282648 12 6 0 -0.104810 10.428552 5.106723 13 6 0 -0.056364 9.192572 4.169298 14 6 0 -1.346831 8.332252 4.367481 15 6 0 -1.354419 7.107842 3.441620 16 6 0 -1.471169 7.876917 5.798356 17 6 0 -2.190562 7.235620 8.031518 18 6 0 -0.870975 7.018643 7.765207 19 6 0 2.981969 4.723795 11.286251 20 6 0 0.123618 6.437373 8.684352 21 6 0 -0.112452 6.380388 10.061757 22 6 0 0.818408 5.817861 10.916931 23 6 0 2.013414 5.306414 10.402801 24 6 0 2.264295 5.366642 9.029855 25 6 0 1.324661 5.928346 8.182145 26 6 0 0.058722 9.653790 2.719803 27 6 0 1.168863 9.310357 1.952775 28 6 0 1.266862 9.753464 0.645388 29 6 0 0.295525 10.538318 0.050608 30 6 0 -0.817129 10.888803 0.804692 31 6 0 -0.912049 10.444206 2.109788 32 1 0 4.002382 11.814565 6.147904 33 1 0 0.888642 12.583470 3.500061 34 1 0 0.945325 8.005941 5.317359 35 1 0 -2.208100 8.961261 4.132523 36 1 0 -2.740505 7.011511 8.932595 37 1 0 -1.024809 6.794685 10.475517 38 1 0 0.629657 5.779518 11.983400 39 1 0 3.192138 4.971358 8.633051 40 1 0 1.514391 5.970752 7.116908 41 1 0 1.950860 8.701027 2.384540 42 1 0 0.412442 10.864233 -0.975669 43 1 0 -1.611968 11.500795 0.395480 44 1 0 -0.927143 11.085602 4.823349 45 1 0 -0.254348 10.104959 6.136238 46 1 0 -0.464706 6.500676 3.615403 47 1 0 -2.238542 6.494277 3.627259 48 1 0 -1.365816 7.414832 2.394495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900081 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654321 4.233238 4.794382 0.000000 5 N 5.468538 3.895193 5.601526 2.836406 0.000000 6 N 5.941236 5.196120 6.232366 3.089951 1.352118 7 N 7.652995 5.366723 5.653515 4.473261 2.188389 8 N 2.551934 5.244784 7.428729 2.780659 4.360981 9 N 9.344255 12.670436 13.201562 9.032721 10.132654 10 C 7.223342 5.871465 6.210252 4.053980 2.082861 11 C 6.630910 4.059564 5.231605 3.786477 1.345149 12 C 4.113038 3.000330 5.821063 2.421939 1.446947 13 C 4.043269 2.871711 4.880549 1.404926 2.497714 14 C 2.845591 2.993467 5.875508 2.437282 3.847409 15 C 3.701006 3.808540 5.598561 2.951680 5.053428 16 C 1.736377 4.212668 7.168930 2.944442 4.266224 17 C 1.719250 6.320121 9.538666 5.000041 5.935852 18 C 2.540899 6.332726 8.802876 4.100830 5.337427 19 C 8.190252 11.558780 12.301862 8.003248 9.138890 20 C 3.985956 7.618188 9.510004 4.777721 6.036202 21 C 4.702077 8.696923 10.858518 6.093765 7.020715 22 C 6.074454 9.922217 11.660859 6.979738 7.924367 23 C 6.760550 10.195349 11.253562 6.785588 7.969812 24 C 6.291623 9.296973 9.958384 5.633317 7.115878 25 C 4.977296 7.979804 9.015322 4.498345 6.099981 26 C 5.268114 2.371569 3.619470 2.356631 3.023600 27 C 6.426092 3.620120 2.345527 2.648918 3.661571 28 C 7.587672 4.072628 1.343917 4.032011 4.678485 29 C 7.827867 3.614577 2.348014 4.942614 5.155195 30 C 6.912366 2.344317 3.604249 4.792626 4.721444 31 C 5.598893 1.358205 4.058528 3.679693 3.692301 32 H 8.002584 6.945609 6.871648 4.782276 3.124723 33 H 6.827784 3.467186 4.998589 4.269078 2.134750 34 H 4.145758 4.777142 5.742491 0.975546 3.193681 35 H 2.841846 2.273524 6.216355 3.353538 4.124198 36 H 2.455349 7.231733 10.616988 6.063107 6.863555 37 H 4.426094 8.698937 11.377726 6.591577 7.270103 38 H 6.772663 10.779987 12.705971 7.999369 8.769983 39 H 7.115428 9.742451 9.805978 5.820263 7.443095 40 H 4.917224 7.367450 8.011226 3.651168 5.606935 41 H 6.571766 4.508056 2.586576 2.254012 3.769986 42 H 8.859715 4.504208 2.586969 5.985059 6.122857 43 H 7.344886 2.553705 4.504946 5.759097 5.450244 44 H 4.190045 2.293867 6.125111 3.357583 2.075242 45 H 3.523577 3.817220 6.768096 2.732919 2.039727 46 H 4.200584 4.644558 5.473271 2.609310 5.166146 47 H 3.440304 4.394053 6.573445 3.932699 5.958968 48 H 4.593689 3.479798 4.883605 3.355290 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414409 6.405311 0.000000 9 N 9.127617 11.195666 7.630030 0.000000 10 C 1.317289 1.358439 5.702886 9.877536 0.000000 11 C 2.201565 1.317425 5.651707 11.291411 2.085883 12 C 2.434165 3.601575 3.366741 10.030101 3.471991 13 C 3.305462 4.411156 2.973657 10.014694 4.294758 14 C 4.606736 5.896921 2.478150 10.049325 5.724892 15 C 5.736717 6.928919 3.180163 10.371389 6.778248 16 C 4.701728 6.426038 1.299698 8.886656 5.971575 17 C 6.024709 8.043396 2.302629 7.750564 7.337480 18 C 5.222949 7.351325 1.381473 6.858663 6.522139 19 C 8.198822 10.327617 6.489940 1.156987 9.035044 20 C 5.596415 7.832364 2.467080 5.385031 6.807939 21 C 6.496022 8.747358 3.729600 4.825977 7.662575 22 C 7.214251 9.458620 4.874460 3.504820 8.268880 23 C 7.142325 9.340806 5.087481 2.591568 8.101144 24 C 6.330207 8.485322 4.253430 3.507516 7.291668 25 C 5.505221 7.692122 2.874896 4.829069 6.604177 26 C 4.049417 4.385675 4.434307 11.357792 4.680807 27 C 4.428640 4.484351 5.199635 11.543100 4.807053 28 C 5.516970 5.070744 6.545649 12.860909 5.664466 29 C 6.207341 5.543479 7.212754 13.939286 6.343569 30 C 5.943781 5.459955 6.686792 13.796038 6.248141 31 C 4.931904 4.901241 5.360135 12.569319 5.465831 32 H 2.097562 2.150169 6.317961 9.564716 1.080791 33 H 3.230396 2.144058 6.154367 12.243341 3.145152 34 H 3.198002 4.967326 1.952880 8.165279 4.324406 35 H 5.089129 6.144594 3.317532 10.940725 6.149935 36 H 6.896262 8.937464 3.344529 7.700261 8.193654 37 H 6.861355 9.070708 4.065375 5.629681 8.054602 38 H 8.040357 10.265403 5.831511 3.484193 9.062565 39 H 6.593156 8.630264 4.893839 3.489311 7.432020 40 H 5.103789 7.182441 2.528728 5.642978 6.180177 41 H 4.215598 4.531982 4.952705 10.747938 4.598504 42 H 7.154864 6.270312 8.285654 14.942885 7.170480 43 H 6.736200 6.136547 7.440089 14.699241 7.017268 44 H 3.260695 3.963288 4.084137 10.962308 4.120351 45 H 2.510906 4.179300 2.755026 9.206321 3.738934 46 H 5.626191 6.940566 3.005899 9.654597 6.647231 47 H 6.630828 7.919947 3.470584 10.541509 7.735753 48 H 6.094856 6.952465 4.187747 11.337947 6.996749 11 12 13 14 15 11 C 0.000000 12 C 2.528408 0.000000 13 C 3.382163 1.552018 0.000000 14 C 4.800849 2.546285 1.563564 0.000000 15 C 5.892660 3.919337 2.561359 1.535075 0.000000 16 C 5.457211 2.975925 2.527143 1.506716 2.481796 17 C 7.231250 4.806204 4.827132 3.916586 4.667186 18 C 6.671941 4.391130 4.280201 3.673765 4.351445 19 C 10.336886 8.958740 8.936020 8.923499 9.275029 20 C 7.371746 5.364804 5.292375 4.938437 5.488202 21 C 8.350914 6.398441 6.529365 6.144773 6.774798 22 C 9.221242 7.474578 7.595028 7.342051 7.890849 23 C 9.219799 7.666265 7.631696 7.541355 7.940119 24 C 8.340944 6.828364 6.606680 6.600970 6.881514 25 C 7.374118 5.635021 5.354003 5.240925 5.571468 26 C 3.312535 2.514833 1.525451 2.537102 2.999973 27 C 3.715938 3.580501 2.535355 3.621631 3.665335 28 C 4.381829 4.716009 3.805715 4.764999 4.657182 29 C 4.702330 5.073127 4.347236 5.118540 5.097984 30 C 4.384559 4.384826 3.844026 4.417013 4.640876 31 C 3.694745 3.103789 2.557414 3.121949 3.619502 32 H 3.128973 4.458040 5.221413 6.626499 7.627092 33 H 1.080455 2.865656 3.583169 4.880841 5.917536 34 H 4.342228 2.648810 1.931196 2.502543 3.100612 35 H 4.928400 2.743326 2.164446 1.092082 2.154363 36 H 8.155246 5.767179 5.886479 4.952469 5.664037 37 H 8.594217 6.547926 6.815875 6.306815 7.048575 38 H 10.055267 8.333165 8.554517 8.271951 8.869217 39 H 8.588017 7.286002 6.949569 7.077636 7.224036 40 H 6.829249 5.151178 4.640669 4.617643 4.799040 41 H 3.990285 3.823663 2.730554 3.865594 3.818446 42 H 5.532905 6.119874 5.430001 6.168892 6.061742 43 H 5.036906 5.061328 4.689296 5.087903 5.351947 44 H 2.734085 1.090068 2.183941 2.822213 4.232530 45 H 3.301207 1.089483 2.177270 2.732126 4.177778 46 H 6.056030 4.216843 2.778461 2.167588 1.091073 47 H 6.849178 4.713825 3.512335 2.172839 1.092061 48 H 5.884247 4.246037 2.832834 2.175935 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432242 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738837 6.607392 5.701689 0.000000 20 C 3.597861 2.533539 1.473743 4.228049 0.000000 21 C 4.718294 3.028503 2.501373 3.717409 1.398649 22 C 5.973414 4.403356 3.772169 2.452423 2.418871 23 C 6.320658 5.197907 4.267122 1.434582 2.793468 24 C 5.540556 4.933103 3.762760 2.453493 2.418333 25 C 4.158851 3.753458 2.486645 3.719285 1.397793 26 C 3.869797 6.254689 5.767533 10.307000 6.776828 27 C 4.879857 7.248543 6.572461 10.556404 7.393288 28 C 6.129545 8.535118 7.920948 11.893995 8.770884 29 C 6.575779 8.987957 8.559431 12.933109 9.559751 30 C 5.868211 8.213347 7.964283 12.739841 9.098861 31 C 4.528700 6.855400 6.612105 11.493214 7.768669 32 H 6.751815 7.928890 7.026104 8.816058 7.098773 33 H 5.744780 7.656050 7.228763 11.259719 8.076921 34 H 2.467275 4.218274 3.204007 7.109717 3.804241 35 H 2.119875 4.263837 4.331058 9.801467 5.703163 36 H 3.490501 1.079167 2.204084 6.596973 2.931631 37 H 4.821441 2.743453 2.723895 4.582592 2.157505 38 H 6.860562 5.068652 4.645479 2.670944 3.401847 39 H 6.182572 5.870450 4.631783 2.672999 3.401124 40 H 3.779631 4.020333 2.684835 4.592614 2.146828 41 H 4.903425 7.154520 6.304343 9.804184 6.939062 42 H 7.639336 10.053451 9.635281 13.952137 10.629982 43 H 6.507179 8.765590 8.657461 13.625009 9.866910 44 H 3.397390 5.168263 5.019745 9.875366 6.133309 45 H 2.561052 3.946406 3.543884 8.121164 4.481845 46 H 2.769890 4.797999 4.201692 8.595277 5.103370 47 H 2.685930 4.466474 4.389512 9.436551 5.581866 48 H 3.436698 5.699855 5.407992 10.257106 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782343 2.419762 1.396979 0.000000 25 C 2.408854 2.783443 2.406760 1.384570 0.000000 26 C 8.040444 9.082091 9.041513 7.941092 6.731918 27 C 8.716769 9.626860 9.388704 8.175446 7.089945 28 C 10.096938 11.008845 10.748987 9.515165 8.452075 29 C 10.847946 11.858882 11.725692 10.547472 9.403874 30 C 10.320641 11.430083 11.458567 10.375102 9.144409 31 C 8.965924 10.097689 10.184759 9.151948 7.891096 32 H 7.860050 8.297094 8.025969 7.273397 6.779078 33 H 9.084947 10.039340 10.092992 9.195306 8.148785 34 H 5.125488 6.013236 5.855765 4.742173 3.559115 35 H 6.797681 8.066530 8.396159 7.543704 6.170771 36 H 2.929161 4.245969 5.260096 5.269068 4.273406 37 H 1.084082 2.132247 3.383938 3.866193 3.395601 38 H 2.145806 1.083722 2.153347 3.400873 3.867133 39 H 3.866120 3.401069 2.152595 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082833 41 H 8.281442 9.077268 8.707458 7.441544 6.456943 42 H 11.924980 12.925347 12.764092 11.565612 10.443212 43 H 11.041016 12.202598 12.315041 11.278550 10.015395 44 H 7.088278 8.241831 8.554308 7.783732 6.553581 45 H 5.413156 6.510379 6.809725 6.096576 4.911528 46 H 6.457092 7.444792 7.323668 6.168450 4.938070 47 H 6.777610 7.933587 8.086911 7.122861 5.810653 48 H 7.837596 8.941648 8.944137 7.835866 6.553259 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402652 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654492 5.647920 6.481426 7.248904 7.254974 33 H 3.143341 3.631237 4.037466 4.053783 3.612003 34 H 3.201370 3.615507 4.998453 5.879952 5.637491 35 H 2.759322 4.034483 4.986287 5.041555 4.089582 36 H 7.308631 8.323805 9.604951 10.027240 9.208451 37 H 8.336643 9.153028 10.518439 11.155124 10.503799 38 H 10.057344 10.647582 12.031159 12.851044 12.375843 39 H 8.167617 8.218676 9.506734 10.632015 10.600641 40 H 5.917624 6.159595 7.500050 8.501816 8.334703 41 H 2.144841 1.081306 2.144790 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376874 2.164216 1.083401 44 H 2.728904 3.973025 4.903427 4.957165 4.024976 45 H 3.460288 4.489798 5.708508 6.125769 5.418165 46 H 3.319368 3.650641 4.732858 5.439509 5.223021 47 H 4.010414 4.727008 5.639301 5.963908 5.412869 48 H 2.673587 3.195736 3.931866 4.243822 3.859664 31 32 33 34 35 31 C 0.000000 32 H 6.506605 0.000000 33 H 3.122787 4.159047 0.000000 34 H 4.436608 4.953890 4.925399 0.000000 35 H 2.823178 7.125532 4.807309 3.501508 0.000000 36 H 7.853493 8.734435 8.586609 5.257771 5.208231 37 H 9.127823 8.318659 9.264357 5.652890 6.806453 38 H 11.028345 9.047104 10.877862 7.035105 8.933791 39 H 9.452481 7.325431 9.465619 5.025005 8.083109 40 H 7.139374 6.424891 7.563146 2.775645 5.630865 41 H 3.363095 5.297714 4.176847 3.177369 4.518863 42 H 3.383894 8.033436 4.818163 6.932243 6.048320 43 H 2.131928 8.044238 4.130818 6.555810 4.557422 44 H 2.788374 5.156166 2.700328 3.637924 2.575057 45 H 4.093893 4.587226 3.794584 2.552578 3.023254 46 H 4.244811 7.389577 6.232594 2.674072 3.059627 47 H 4.434438 8.579525 6.846439 3.908781 2.518378 48 H 3.076373 7.890709 5.746275 3.772786 2.474192 36 37 38 39 40 36 H 0.000000 37 H 2.317593 0.000000 38 H 4.709905 2.457953 0.000000 39 H 6.280780 4.949933 4.294679 0.000000 40 H 4.741734 4.290298 4.949957 2.472309 0.000000 41 H 8.230455 8.829080 10.120223 7.382080 5.480895 42 H 11.088653 12.237507 13.922607 11.609487 9.521042 43 H 9.711313 11.139990 13.116317 11.557273 9.248410 44 H 6.064025 7.097078 9.046794 8.298571 6.114180 45 H 4.854895 5.511884 7.326678 6.668299 4.602372 46 H 5.806268 6.889218 8.470010 6.394382 4.056869 47 H 5.354072 6.961468 8.863551 7.541189 5.151334 48 H 6.693219 8.111953 9.929917 8.103400 5.716830 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462834 5.955845 4.499710 0.000000 45 H 4.572659 7.183337 6.061996 1.771438 0.000000 46 H 3.491637 6.394369 6.056839 4.763877 4.403376 47 H 4.895425 6.878312 5.991845 4.922465 4.823798 48 H 3.557350 5.139901 4.555408 4.423383 4.740547 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306992 0.0724197 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4934849466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-74511.chk" B after Tr= 0.000021 0.000010 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000013 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1633. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000000372 -0.000000423 2 9 0.000000091 0.000000131 -0.000000099 3 9 0.000000694 0.000000799 0.000000271 4 8 0.000000307 0.000000211 0.000000060 5 7 -0.000000398 0.000000207 0.000000464 6 7 -0.000000141 0.000000047 0.000000335 7 7 -0.000000052 0.000000305 0.000000783 8 7 -0.000000231 -0.000000268 -0.000000441 9 7 -0.000000458 -0.000000391 -0.000000135 10 6 -0.000000305 0.000000347 0.000000828 11 6 -0.000000485 -0.000000058 0.000000662 12 6 0.000000061 0.000000121 0.000000128 13 6 -0.000000166 0.000000127 0.000000237 14 6 0.000000205 0.000000150 -0.000000220 15 6 0.000000243 0.000000095 -0.000000326 16 6 0.000000223 -0.000000269 -0.000000170 17 6 -0.000000213 -0.000000464 -0.000000563 18 6 -0.000000071 -0.000000435 -0.000000269 19 6 -0.000000298 -0.000000518 -0.000000055 20 6 -0.000000272 -0.000000354 -0.000000313 21 6 -0.000000411 -0.000000712 -0.000000210 22 6 -0.000000613 -0.000000509 -0.000000278 23 6 -0.000000195 -0.000000481 -0.000000112 24 6 -0.000000209 -0.000000205 -0.000000255 25 6 0.000000127 -0.000000208 -0.000000270 26 6 0.000000329 0.000000256 0.000000069 27 6 0.000000439 0.000000433 0.000000212 28 6 0.000000341 0.000000724 0.000000421 29 6 0.000000502 0.000000622 0.000000128 30 6 0.000000371 0.000000451 0.000000216 31 6 0.000000217 0.000000357 -0.000000006 32 1 -0.000000370 0.000000269 0.000000840 33 1 -0.000000114 0.000000370 0.000000515 34 1 0.000000064 0.000000033 -0.000000067 35 1 0.000000035 -0.000000155 -0.000000253 36 1 -0.000000307 -0.000000665 -0.000000598 37 1 -0.000000420 -0.000000779 -0.000000323 38 1 -0.000000581 -0.000000745 -0.000000246 39 1 0.000000011 -0.000000096 -0.000000100 40 1 0.000000077 -0.000000094 -0.000000100 41 1 0.000000345 0.000000517 0.000000243 42 1 0.000000578 0.000000773 0.000000308 43 1 0.000000324 0.000000438 0.000000142 44 1 -0.000000195 -0.000000136 0.000000168 45 1 -0.000000295 -0.000000105 0.000000097 46 1 0.000000501 0.000000116 -0.000000310 47 1 0.000000485 -0.000000020 -0.000000594 48 1 0.000000498 0.000000139 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 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 0.000000252 RMS 0.000000072 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= 7.46D-11 DEPred=-3.04D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.00867028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33762 0.66238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 -0.00000 -0.00000 3.28128 R2 3.24891 0.00000 -0.00000 -0.00000 -0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 0.00000 0.00000 2.56664 R4 2.53964 0.00000 0.00000 -0.00000 0.00000 2.53964 R5 2.65492 0.00000 0.00000 -0.00000 0.00000 2.65492 R6 1.84352 -0.00000 -0.00000 -0.00000 -0.00000 1.84351 R7 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73433 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R10 2.48931 0.00000 -0.00000 -0.00000 -0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48957 0.00000 0.00000 -0.00000 -0.00000 2.48957 R13 2.45607 -0.00000 -0.00000 0.00000 -0.00000 2.45607 R14 2.61061 -0.00000 0.00000 -0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 0.00000 0.00000 2.18639 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R18 2.93289 -0.00000 -0.00000 -0.00000 -0.00000 2.93289 R19 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R20 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R21 2.95471 0.00000 -0.00000 0.00000 0.00000 2.95471 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88269 R23 2.90087 0.00000 0.00000 -0.00000 0.00000 2.90087 R24 2.84728 -0.00000 0.00000 -0.00000 -0.00000 2.84728 R25 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R26 2.06183 0.00000 0.00000 -0.00000 0.00000 2.06183 R27 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57677 R30 2.03933 -0.00000 -0.00000 -0.00000 -0.00000 2.03933 R31 2.78497 0.00000 0.00000 0.00000 0.00000 2.78497 R32 2.71097 0.00000 0.00000 -0.00000 -0.00000 2.71097 R33 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R34 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R37 2.64153 0.00000 0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 -0.00000 -0.00000 2.63991 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63120 -0.00000 -0.00000 0.00000 0.00000 2.63120 R44 2.63159 0.00000 0.00000 0.00000 0.00000 2.63159 R45 2.61521 -0.00000 -0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61388 0.00000 -0.00000 0.00000 0.00000 2.61388 R48 2.62494 0.00000 0.00000 -0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R51 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.56158 -0.00000 -0.00000 -0.00000 -0.00000 1.56158 A2 1.86849 0.00000 -0.00000 0.00000 0.00000 1.86849 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10827 0.00000 0.00000 0.00000 0.00000 2.10828 A5 2.26477 -0.00000 -0.00000 -0.00000 -0.00000 2.26477 A6 1.79006 0.00000 0.00000 -0.00000 -0.00000 1.79006 A7 1.78760 0.00000 0.00000 -0.00000 -0.00000 1.78760 A8 1.96153 0.00000 0.00000 -0.00000 0.00000 1.96153 A9 2.00801 -0.00000 -0.00000 0.00000 -0.00000 2.00801 A10 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A11 2.15102 0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 2.14562 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20812 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90164 A17 1.85362 0.00000 0.00000 0.00000 0.00000 1.85362 A18 1.92469 0.00000 -0.00000 -0.00000 -0.00000 1.92469 A19 1.91613 0.00000 0.00000 -0.00000 0.00000 1.91613 A20 1.89773 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A21 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A23 1.86743 -0.00000 -0.00000 -0.00000 -0.00000 1.86743 A24 1.91332 0.00000 0.00000 -0.00000 0.00000 1.91332 A25 1.91294 -0.00000 0.00000 0.00000 0.00000 1.91294 A26 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A27 1.94605 -0.00000 -0.00000 0.00000 -0.00000 1.94605 A28 1.93346 0.00000 0.00000 -0.00000 -0.00000 1.93345 A29 1.88253 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A31 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A32 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A33 1.92172 -0.00000 -0.00000 0.00000 -0.00000 1.92172 A34 1.92795 0.00000 0.00000 -0.00000 0.00000 1.92795 A35 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A36 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A37 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89431 A38 1.88885 -0.00000 0.00000 0.00000 0.00000 1.88885 A39 1.98297 0.00000 -0.00000 0.00000 0.00000 1.98297 A40 2.13821 0.00000 -0.00000 0.00000 0.00000 2.13821 A41 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 A42 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A43 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A44 2.24362 -0.00000 0.00000 0.00000 0.00000 2.24362 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08595 -0.00000 -0.00000 -0.00000 -0.00000 2.08595 A47 2.20690 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.11340 -0.00000 0.00000 0.00000 0.00000 2.11340 A49 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A50 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A51 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A52 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A53 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A54 2.09047 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 3.14068 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D120 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D123 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D124 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.990452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973879 7.928314 6.666821 2 9 0 -2.010748 10.807657 2.820742 3 9 0 2.349039 9.406358 -0.071937 4 8 0 1.087323 8.425789 4.448310 5 7 0 1.127517 11.186806 5.096705 6 7 0 2.119161 10.907721 5.972477 7 7 0 2.735293 12.582055 4.589380 8 7 0 -0.487342 7.382552 6.488948 9 7 0 3.761436 4.252625 11.999737 10 6 0 3.055863 11.767564 5.628224 11 6 0 1.517438 12.184136 4.282629 12 6 0 -0.104808 10.428564 5.106720 13 6 0 -0.056358 9.192578 4.169303 14 6 0 -1.346822 8.332255 4.367492 15 6 0 -1.354400 7.107832 3.441648 16 6 0 -1.471161 7.876940 5.798373 17 6 0 -2.190547 7.235693 8.031550 18 6 0 -0.870971 7.018666 7.765225 19 6 0 2.981948 4.723722 11.286237 20 6 0 0.123615 6.437370 8.684363 21 6 0 -0.112475 6.380326 10.061762 22 6 0 0.818378 5.817777 10.916927 23 6 0 2.013399 5.306365 10.402796 24 6 0 2.264301 5.366652 9.029856 25 6 0 1.324673 5.928378 8.182154 26 6 0 0.058729 9.653785 2.719805 27 6 0 1.168874 9.310352 1.952783 28 6 0 1.266874 9.753449 0.645393 29 6 0 0.295534 10.538291 0.050603 30 6 0 -0.817124 10.888776 0.804681 31 6 0 -0.912045 10.444191 2.109780 32 1 0 4.002388 11.814625 6.147824 33 1 0 0.888577 12.583512 3.500059 34 1 0 0.945328 8.005946 5.317367 35 1 0 -2.208094 8.961256 4.132523 36 1 0 -2.740488 7.011616 8.932636 37 1 0 -1.024845 6.794590 10.475526 38 1 0 0.629609 5.779386 11.983391 39 1 0 3.192155 4.971397 8.633051 40 1 0 1.514420 5.970828 7.116922 41 1 0 1.950874 8.701032 2.384556 42 1 0 0.412452 10.864197 -0.975677 43 1 0 -1.611966 11.500760 0.395462 44 1 0 -0.927151 11.085602 4.823347 45 1 0 -0.254335 10.104978 6.136238 46 1 0 -0.464686 6.500672 3.615445 47 1 0 -2.238522 6.494266 3.627290 48 1 0 -1.365792 7.414806 2.394518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900057 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654314 4.233239 4.794380 0.000000 5 N 5.468499 3.895185 5.601515 2.836414 0.000000 6 N 5.941216 5.196113 6.232325 3.089945 1.352118 7 N 7.652955 5.366701 5.653505 4.473282 2.188389 8 N 2.551934 5.244792 7.428732 2.780668 4.361015 9 N 9.344258 12.670458 13.201559 9.032731 10.132731 10 C 7.223317 5.871449 6.210211 4.053986 2.082861 11 C 6.630862 4.059545 5.231620 3.786505 1.345149 12 C 4.112996 3.000335 5.821061 2.421938 1.446947 13 C 4.043252 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993468 5.875510 2.437282 3.847410 15 C 3.701033 3.808545 5.598568 2.951676 5.053429 16 C 1.736377 4.212664 7.168932 2.944443 4.266225 17 C 1.719250 6.320109 9.538665 5.000037 5.935837 18 C 2.540900 6.332729 8.802877 4.100833 5.337447 19 C 8.190255 11.558800 12.301860 8.003258 9.138964 20 C 3.985958 7.618199 9.510004 4.777727 6.036244 21 C 4.702077 8.696957 10.858535 6.093790 7.020799 22 C 6.074454 9.922252 11.660874 6.979761 7.924458 23 C 6.760553 10.195367 11.253561 6.785597 7.969879 24 C 6.291628 9.296971 9.958366 5.633308 7.115908 25 C 4.977301 7.979795 9.015303 4.498331 6.099994 26 C 5.268102 2.371569 3.619470 2.356631 3.023592 27 C 6.426087 3.620120 2.345527 2.648916 3.661561 28 C 7.587668 4.072628 1.343918 4.032010 4.678473 29 C 7.827860 3.614576 2.348014 4.942613 5.155183 30 C 6.912352 2.344316 3.604249 4.792626 4.721432 31 C 5.598877 1.358206 4.058528 3.679693 3.692290 32 H 8.002567 6.945593 6.871589 4.782276 3.124723 33 H 6.827724 3.467162 4.998641 4.269114 2.134750 34 H 4.145750 4.777144 5.742487 0.975546 3.193705 35 H 2.841842 2.273524 6.216354 3.353538 4.124199 36 H 2.455346 7.231715 10.616987 6.063102 6.863530 37 H 4.426094 8.698991 11.377759 6.591615 7.270209 38 H 6.772662 10.780034 12.705995 7.999400 8.770094 39 H 7.115434 9.742436 9.805944 5.820240 7.443103 40 H 4.917232 7.367420 8.011189 3.651128 5.606906 41 H 6.571764 4.508057 2.586576 2.254010 3.769979 42 H 8.859708 4.504208 2.586969 5.985059 6.122844 43 H 7.344871 2.553704 4.504946 5.759096 5.450231 44 H 4.189984 2.293875 6.125119 3.357583 2.075241 45 H 3.523536 3.817232 6.768091 2.732914 2.039729 46 H 4.200609 4.644565 5.473284 2.609305 5.166149 47 H 3.440347 4.394057 6.573452 3.932696 5.958970 48 H 4.593714 3.479809 4.883610 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414455 6.405354 0.000000 9 N 9.127718 11.195792 7.630030 0.000000 10 C 1.317288 1.358439 5.702935 9.877668 0.000000 11 C 2.201566 1.317425 5.651742 11.291508 2.085883 12 C 2.434166 3.601575 3.366760 10.030142 3.471992 13 C 3.305455 4.411161 2.973666 10.014708 4.294755 14 C 4.606739 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928925 3.180141 10.371349 6.778247 16 C 4.701740 6.426043 1.299698 8.886656 5.971587 17 C 6.024713 8.043384 2.302629 7.750568 7.337482 18 C 5.222986 7.351356 1.381473 6.858664 6.522180 19 C 8.198920 10.327736 6.489940 1.156987 9.035169 20 C 5.596478 7.832426 2.467080 5.385032 6.808012 21 C 6.496134 8.747468 3.729609 4.825976 7.662699 22 C 7.214372 9.458746 4.874467 3.504820 8.269020 23 C 7.142416 9.340910 5.087481 2.591567 8.101257 24 C 6.330251 8.485382 4.253423 3.507516 7.291731 25 C 5.505247 7.692158 2.874885 4.829069 6.604216 26 C 4.049396 4.385666 4.434313 11.357804 4.680787 27 C 4.428608 4.484345 5.199640 11.543105 4.807023 28 C 5.516934 5.070730 6.545652 12.860912 5.664428 29 C 6.207309 5.543455 7.212757 13.939293 6.343530 30 C 5.943757 5.459928 6.686797 13.796050 6.248109 31 C 4.931885 4.901220 5.360141 12.569334 5.465807 32 H 2.097562 2.150169 6.318015 9.564873 1.080791 33 H 3.230396 2.144058 6.154396 12.243428 3.145152 34 H 3.198023 4.967365 1.952886 8.165289 4.324437 35 H 5.089135 6.144590 3.317534 10.940729 6.149937 36 H 6.896258 8.937441 3.344529 7.700270 8.193648 37 H 6.861493 9.070839 4.065393 5.629679 8.054749 38 H 8.040503 10.265555 5.831520 3.484194 9.062733 39 H 6.593172 8.630302 4.893827 3.489311 7.432055 40 H 5.103762 7.182432 2.528708 5.642977 6.180163 41 H 4.215563 4.531987 4.952708 10.747938 4.598478 42 H 7.154830 6.270286 8.285657 14.942890 7.170439 43 H 6.736179 6.136515 7.440093 14.699256 7.017237 44 H 3.260699 3.963283 4.084145 10.962345 4.120352 45 H 2.510916 4.179301 2.755050 9.206360 3.738941 46 H 5.626184 6.940579 3.005869 9.654542 6.647232 47 H 6.630828 7.919951 3.470558 10.541458 7.735755 48 H 6.094845 6.952465 4.187728 11.337905 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382173 1.552018 0.000000 14 C 4.800852 2.546285 1.563564 0.000000 15 C 5.892670 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975919 2.527141 1.506715 2.481796 17 C 7.231228 4.806180 4.827123 3.916585 4.667193 18 C 6.671960 4.391134 4.280203 3.673764 4.351433 19 C 10.336977 8.958778 8.936035 8.923496 9.274991 20 C 7.371792 5.364824 5.292383 4.938435 5.488178 21 C 8.351000 6.398495 6.529394 6.144782 6.774773 22 C 9.221341 7.474634 7.595056 7.342057 7.890818 23 C 9.219878 7.666300 7.631709 7.541352 7.940084 24 C 8.340987 6.828369 6.606674 6.600958 6.881480 25 C 7.374141 5.635014 5.353991 5.240912 5.571440 26 C 3.312540 2.514833 1.525451 2.537103 2.999978 27 C 3.715953 3.580500 2.535355 3.621633 3.665341 28 C 4.381838 4.716008 3.805715 4.765000 4.657189 29 C 4.702329 5.073128 4.347236 5.118541 5.097991 30 C 4.384548 4.384829 3.844026 4.417013 4.640883 31 C 3.694735 3.103792 2.557415 3.121950 3.619508 32 H 3.128973 4.458041 5.221408 6.626503 7.627088 33 H 1.080455 2.865654 3.583186 4.880844 5.917552 34 H 4.342265 2.648818 1.931197 2.502538 3.100594 35 H 4.928395 2.743331 2.164447 1.092082 2.154363 36 H 8.155211 5.767147 5.886467 4.952467 5.664049 37 H 8.594323 6.548001 6.815920 6.306835 7.048558 38 H 10.055387 8.333237 8.554555 8.271961 8.869185 39 H 8.588041 7.285990 6.949550 7.077617 7.224000 40 H 6.829233 5.151138 4.640633 4.617619 4.799015 41 H 3.990308 3.823660 2.730553 3.865597 3.818451 42 H 5.532902 6.119876 5.430001 6.168893 6.061749 43 H 5.036888 5.061332 4.689296 5.087903 5.351953 44 H 2.734076 1.090068 2.183940 2.822206 4.232527 45 H 3.301203 1.089484 2.177269 2.732131 4.177779 46 H 6.056047 4.216841 2.778462 2.167588 1.091073 47 H 6.849184 4.713825 3.512336 2.172839 1.092061 48 H 5.884257 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028497 2.501375 3.717409 1.398650 22 C 5.973420 4.403353 3.772170 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540551 4.933112 3.762761 2.453493 2.418334 25 C 4.158845 3.753468 2.486646 3.719285 1.397793 26 C 3.869796 6.254682 5.767535 10.307011 6.776834 27 C 4.879858 7.248540 6.572463 10.556408 7.393291 28 C 6.129546 8.535115 7.920949 11.893998 8.770887 29 C 6.575778 8.987952 8.559433 12.933116 9.559755 30 C 5.868209 8.213340 7.964285 12.739853 9.098867 31 C 4.528698 6.855391 6.612108 11.493228 7.768677 32 H 6.751831 7.928903 7.026154 8.816206 7.098858 33 H 5.744774 7.656016 7.228773 11.259798 8.076956 34 H 2.467272 4.218269 3.204009 7.109727 3.804248 35 H 2.119875 4.263835 4.331060 9.801472 5.703167 36 H 3.490499 1.079167 2.204086 6.596982 2.931635 37 H 4.821457 2.743438 2.723898 4.582590 2.157506 38 H 6.860570 5.068645 4.645480 2.670945 3.401847 39 H 6.182564 5.870462 4.631784 2.672999 3.401125 40 H 3.779620 4.020349 2.684837 4.592613 2.146828 41 H 4.903428 7.154519 6.304345 9.804184 6.939064 42 H 7.639336 10.053447 9.635282 13.952142 10.629985 43 H 6.507176 8.765580 8.657462 13.625023 9.866916 44 H 3.397372 5.168224 5.019738 9.875399 6.133320 45 H 2.561049 3.946381 3.543890 8.121202 4.481867 46 H 2.769888 4.798004 4.201674 8.595224 5.103335 47 H 2.685932 4.466489 4.389499 9.436503 5.581837 48 H 3.436698 5.699863 5.407982 10.257067 6.537266 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040471 9.082117 9.041524 7.941083 6.731904 27 C 8.716791 9.626880 9.388709 8.175432 7.089928 28 C 10.096959 11.008864 10.748990 9.515150 8.452058 29 C 10.847970 11.858905 11.725699 10.547458 9.403858 30 C 10.320669 11.430111 11.458577 10.375092 9.144395 31 C 8.965954 10.097718 10.184773 9.151941 7.891083 32 H 7.860192 8.297256 8.026102 7.273473 6.779127 33 H 9.085019 10.039424 10.093060 9.195343 8.148803 34 H 5.125512 6.013258 5.855775 4.742166 3.559100 35 H 6.797698 8.066545 8.396164 7.543697 6.170762 36 H 2.929148 4.245962 5.260105 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281460 9.077283 8.707459 7.441528 6.456925 42 H 11.925003 12.925370 12.764097 11.565597 10.443195 43 H 11.041045 12.202627 12.315054 11.278541 10.015381 44 H 7.088322 8.241880 8.554336 7.783731 6.553568 45 H 5.413215 6.510438 6.809759 6.096580 4.911519 46 H 6.457053 7.444746 7.323620 6.168405 4.938032 47 H 6.777572 7.933542 8.086868 7.122826 5.810626 48 H 7.837575 8.941619 8.944102 7.835829 6.553228 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654466 5.647880 6.481376 7.248855 7.254935 33 H 3.143364 3.631281 4.037509 4.053810 3.612009 34 H 3.201369 3.615504 4.998450 5.879950 5.637489 35 H 2.759322 4.034482 4.986286 5.041553 4.089580 36 H 7.308622 8.323800 9.604947 10.027232 9.208440 37 H 8.336687 9.153066 10.518477 11.155166 10.503845 38 H 10.057381 10.647611 12.031189 12.851079 12.375883 39 H 8.167594 8.218648 9.506704 10.631986 10.600617 40 H 5.917588 6.159558 7.500013 8.501780 8.334668 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973030 4.903435 4.957176 4.024987 45 H 3.460289 4.489794 5.708505 6.125771 5.418171 46 H 3.319376 3.650653 4.732871 5.439522 5.223032 47 H 4.010418 4.727014 5.639307 5.963914 5.412874 48 H 2.673593 3.195741 3.931872 4.243831 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506577 0.000000 33 H 3.122788 4.159047 0.000000 34 H 4.436608 4.953918 4.925438 0.000000 35 H 2.823177 7.125535 4.807298 3.501506 0.000000 36 H 7.853480 8.734441 8.586561 5.257767 5.208227 37 H 9.127871 8.318824 9.264445 5.652926 6.806484 38 H 11.028386 9.047298 10.877965 7.035135 8.933812 39 H 9.452459 7.325476 9.465642 5.024985 8.083095 40 H 7.139340 6.424882 7.563132 2.775602 5.630844 41 H 3.363095 5.297675 4.176897 3.177365 4.518863 42 H 3.383894 8.033382 4.818189 6.932241 6.048318 43 H 2.131928 8.044200 4.130810 6.555809 4.557419 44 H 2.788383 5.156169 2.700313 3.637927 2.575053 45 H 4.093899 4.587234 3.794577 2.552582 3.023268 46 H 4.244820 7.389573 6.232622 2.674048 3.059627 47 H 4.434443 8.579526 6.846447 3.908764 2.518377 48 H 3.076383 7.890695 5.746295 3.772767 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317551 0.000000 38 H 4.709889 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472308 0.000000 41 H 8.230454 8.829113 10.120247 7.382049 5.480857 42 H 11.088647 12.237548 13.922641 11.609457 9.521006 43 H 9.711299 11.140038 13.116360 11.557250 9.248376 44 H 6.063977 7.097145 9.046860 8.298556 6.114137 45 H 4.854863 5.511967 7.326753 6.668285 4.602329 46 H 5.806278 6.889186 8.469963 6.394336 4.056838 47 H 5.354094 6.961433 8.863502 7.541155 5.151319 48 H 6.693231 8.111942 9.929890 8.103358 5.716799 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955857 4.499721 0.000000 45 H 4.572650 7.183339 6.062003 1.771437 0.000000 46 H 3.491647 6.394382 6.056849 4.763873 4.403370 47 H 4.895431 6.878318 5.991850 4.922459 4.823801 48 H 3.557351 5.139909 4.555419 4.423387 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724192 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4927582444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-74511.chk" B after Tr= -0.000091 0.000008 0.000003 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. 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 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 369. Error on total polarization charges = 0.00655 SCF Done: E(RCAM-B3LYP) = -1794.76886518 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 -0.000000108 -0.000000496 -0.000000505 2 9 0.000000185 0.000000104 0.000000013 3 9 0.000000657 0.000000820 0.000000320 4 8 0.000000207 0.000000143 0.000000111 5 7 -0.000000675 0.000000751 0.000000948 6 7 0.000000025 -0.000000403 0.000000117 7 7 -0.000000278 0.000000545 0.000001200 8 7 -0.000000101 -0.000000113 -0.000000218 9 7 -0.000000450 -0.000000434 -0.000000080 10 6 -0.000000381 0.000000514 0.000000720 11 6 0.000000138 -0.000000487 -0.000000020 12 6 -0.000000227 -0.000000000 0.000000215 13 6 -0.000000048 0.000000228 -0.000000140 14 6 0.000000221 0.000000156 -0.000000207 15 6 0.000000382 0.000000125 -0.000000327 16 6 0.000000159 -0.000000362 -0.000000330 17 6 -0.000000191 -0.000000755 -0.000000537 18 6 -0.000000151 -0.000000285 -0.000000181 19 6 -0.000000167 -0.000000499 -0.000000028 20 6 -0.000000214 -0.000000425 -0.000000271 21 6 -0.000000373 -0.000000609 -0.000000383 22 6 -0.000000408 -0.000000588 -0.000000261 23 6 -0.000000430 -0.000000390 -0.000000211 24 6 -0.000000162 -0.000000259 -0.000000185 25 6 -0.000000194 -0.000000210 -0.000000152 26 6 0.000000225 0.000000292 0.000000122 27 6 0.000000361 0.000000452 0.000000201 28 6 0.000000361 0.000000687 0.000000308 29 6 0.000000578 0.000000651 0.000000210 30 6 0.000000368 0.000000444 0.000000164 31 6 0.000000169 0.000000271 0.000000121 32 1 -0.000000433 0.000000269 0.000000850 33 1 -0.000000157 0.000000312 0.000000507 34 1 0.000000094 0.000000032 0.000000040 35 1 0.000000133 -0.000000067 -0.000000297 36 1 -0.000000276 -0.000000706 -0.000000556 37 1 -0.000000449 -0.000000675 -0.000000377 38 1 -0.000000526 -0.000000715 -0.000000274 39 1 -0.000000063 -0.000000115 -0.000000058 40 1 0.000000025 -0.000000092 -0.000000183 41 1 0.000000351 0.000000496 0.000000186 42 1 0.000000566 0.000000776 0.000000289 43 1 0.000000353 0.000000433 0.000000113 44 1 -0.000000234 -0.000000001 0.000000117 45 1 -0.000000194 -0.000000176 0.000000140 46 1 0.000000428 0.000000150 -0.000000328 47 1 0.000000414 -0.000000019 -0.000000551 48 1 0.000000491 0.000000233 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 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 0.000000414 RMS 0.000000077 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.36D-12 DEPred=-1.99D-11 R= 6.85D-02 Trust test= 6.85D-02 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00161 0.00280 0.00342 0.00402 0.00788 Eigenvalues --- 0.00987 0.01033 0.01344 0.01577 0.01662 Eigenvalues --- 0.01825 0.01926 0.02025 0.02123 0.02129 Eigenvalues --- 0.02177 0.02191 0.02219 0.02225 0.02227 Eigenvalues --- 0.02237 0.02243 0.02249 0.02264 0.02270 Eigenvalues --- 0.02292 0.02296 0.02313 0.02342 0.02508 Eigenvalues --- 0.02540 0.02569 0.03325 0.04349 0.04610 Eigenvalues --- 0.05088 0.05233 0.05427 0.05465 0.05613 Eigenvalues --- 0.05703 0.06051 0.06621 0.06819 0.06979 Eigenvalues --- 0.07275 0.08300 0.09064 0.09584 0.12713 Eigenvalues --- 0.15392 0.15647 0.15845 0.15980 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16054 0.16574 0.17301 0.17626 Eigenvalues --- 0.19176 0.19487 0.21214 0.22038 0.22268 Eigenvalues --- 0.22812 0.23104 0.23205 0.23572 0.23756 Eigenvalues --- 0.24122 0.24658 0.24924 0.24988 0.25072 Eigenvalues --- 0.25140 0.25419 0.25854 0.26096 0.26722 Eigenvalues --- 0.27783 0.29173 0.29576 0.30480 0.31221 Eigenvalues --- 0.32922 0.34253 0.34423 0.34591 0.34655 Eigenvalues --- 0.34731 0.34975 0.35149 0.35245 0.35473 Eigenvalues --- 0.35533 0.35571 0.35594 0.35618 0.35652 Eigenvalues --- 0.35841 0.35989 0.36106 0.36567 0.38441 Eigenvalues --- 0.39413 0.39925 0.40678 0.42473 0.42849 Eigenvalues --- 0.43446 0.44522 0.45859 0.46100 0.46649 Eigenvalues --- 0.47260 0.47302 0.47687 0.47887 0.48125 Eigenvalues --- 0.48450 0.48897 0.50524 0.52104 0.52371 Eigenvalues --- 0.53205 0.53983 0.55634 0.59802 0.62314 Eigenvalues --- 0.65990 0.84646 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.49685015D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58541 0.41459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28128 0.00000 0.00000 0.00000 0.00000 3.28128 R2 3.24891 0.00000 0.00000 0.00000 0.00000 3.24891 R3 2.56664 -0.00000 -0.00000 -0.00000 -0.00000 2.56664 R4 2.53964 0.00000 -0.00000 0.00000 0.00000 2.53964 R5 2.65492 0.00000 -0.00000 0.00000 0.00000 2.65493 R6 1.84351 0.00000 0.00000 -0.00000 0.00000 1.84352 R7 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73433 R10 2.48931 0.00000 0.00000 0.00000 0.00000 2.48931 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48957 0.00000 0.00000 0.00000 0.00000 2.48957 R13 2.45607 -0.00000 0.00000 -0.00000 -0.00000 2.45607 R14 2.61061 0.00000 -0.00000 0.00000 0.00000 2.61061 R15 2.18639 -0.00000 -0.00000 -0.00000 -0.00000 2.18639 R16 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 R17 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R18 2.93289 -0.00000 0.00000 -0.00000 0.00000 2.93289 R19 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R20 2.05883 0.00000 -0.00000 -0.00000 -0.00000 2.05883 R21 2.95471 -0.00000 -0.00000 -0.00000 -0.00000 2.95471 R22 2.88269 -0.00000 -0.00000 0.00000 -0.00000 2.88269 R23 2.90087 -0.00000 -0.00000 0.00000 0.00000 2.90087 R24 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R25 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R26 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 R27 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57677 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03933 -0.00000 0.00000 -0.00000 0.00000 2.03933 R31 2.78497 -0.00000 -0.00000 0.00000 -0.00000 2.78497 R32 2.71097 0.00000 0.00000 0.00000 0.00000 2.71097 R33 2.64307 -0.00000 -0.00000 0.00000 -0.00000 2.64307 R34 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R37 2.64153 0.00000 -0.00000 0.00000 0.00000 2.64153 R38 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R39 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63120 0.00000 -0.00000 -0.00000 -0.00000 2.63120 R44 2.63159 -0.00000 -0.00000 0.00000 -0.00000 2.63159 R45 2.61521 -0.00000 0.00000 -0.00000 -0.00000 2.61521 R46 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R47 2.61388 -0.00000 -0.00000 -0.00000 -0.00000 2.61388 R48 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61162 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-0.00077 D115 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D116 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D120 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D123 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D124 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.136281D-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) 1.7364 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7192 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3582 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4049 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9755 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3521 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3451 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4469 -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) 1.3174 -DE/DX = 0.0 ! ! R13 R(8,16) 1.2997 -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) 1.5255 -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) 89.4719 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0564 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4162 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7952 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.7616 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.563 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4221 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3874 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0503 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7039 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2445 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5481 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9348 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5157 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7403 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.956 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2046 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2764 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7861 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7316 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8837 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2663 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9958 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.6252 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6032 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4303 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5003 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7788 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8614 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3492 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0108 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2581 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1066 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4636 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7575 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.69 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.536 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2229 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6161 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5103 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8539 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4877 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9486 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5498 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0326 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5163 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4459 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.089 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9627 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9481 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.778 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1556 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0578 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.775 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3617 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8611 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.952 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0986 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9491 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8239 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.858 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.318 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7228 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3235 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9525 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.599 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3612 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0322 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8614 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7116 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4268 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5925 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.848 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5595 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1794 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1571 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6634 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1111 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6781 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2108 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1109 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6325 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2564 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9238 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1027 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0242 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4182 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4066 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3466 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.5306 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.4184 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.5479 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1174 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.4054 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1862 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.777 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.273 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.1361 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.4369 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.7932 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8302 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.4625 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.3073 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.2704 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0151 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5794 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0919 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6794 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1631 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7358 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3652 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7836 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6977 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9227 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.7103 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.0443 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.5971 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.7386 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.9275 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.4312 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.4771 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.8569 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.2155 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.8421 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.1867 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.4971 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.0546 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.9165 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.3996 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.1954 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.7758 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.4596 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.8953 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8565 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2078 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7534 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9198 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.119 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.252 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.3073 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7997 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.5984 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.4569 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3499 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.2245 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.7202 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.1728 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.3765 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.342 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.3445 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.9369 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.3017 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.4168 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.701 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8625 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9317 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2298 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0969 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.0764 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7831 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0437 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1715 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9047 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.657 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2668 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3504 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2643 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.48 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9053 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3728 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8438 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5626 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9084 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9234 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0952 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4498 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3785 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9026 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0555 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2694 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8836 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0223 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6345 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8241 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2118 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0525 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7557 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0376 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7707 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7994 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0107 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.7956 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0145 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9712 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0372 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.222 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7696 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) 179.9973 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.044 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0111 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9475 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0126 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9676 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9706 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0744 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8235 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0108 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2204 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973879 7.928314 6.666821 2 9 0 -2.010748 10.807657 2.820742 3 9 0 2.349039 9.406358 -0.071937 4 8 0 1.087323 8.425789 4.448310 5 7 0 1.127517 11.186806 5.096705 6 7 0 2.119161 10.907721 5.972477 7 7 0 2.735293 12.582055 4.589380 8 7 0 -0.487342 7.382552 6.488948 9 7 0 3.761436 4.252625 11.999737 10 6 0 3.055863 11.767564 5.628224 11 6 0 1.517438 12.184136 4.282629 12 6 0 -0.104808 10.428564 5.106720 13 6 0 -0.056358 9.192578 4.169303 14 6 0 -1.346822 8.332255 4.367492 15 6 0 -1.354400 7.107832 3.441648 16 6 0 -1.471161 7.876940 5.798373 17 6 0 -2.190547 7.235693 8.031550 18 6 0 -0.870971 7.018666 7.765225 19 6 0 2.981948 4.723722 11.286237 20 6 0 0.123615 6.437370 8.684363 21 6 0 -0.112475 6.380326 10.061762 22 6 0 0.818378 5.817777 10.916927 23 6 0 2.013399 5.306365 10.402796 24 6 0 2.264301 5.366652 9.029856 25 6 0 1.324673 5.928378 8.182154 26 6 0 0.058729 9.653785 2.719805 27 6 0 1.168874 9.310352 1.952783 28 6 0 1.266874 9.753449 0.645393 29 6 0 0.295534 10.538291 0.050603 30 6 0 -0.817124 10.888776 0.804681 31 6 0 -0.912045 10.444191 2.109780 32 1 0 4.002388 11.814625 6.147824 33 1 0 0.888577 12.583512 3.500059 34 1 0 0.945328 8.005946 5.317367 35 1 0 -2.208094 8.961256 4.132523 36 1 0 -2.740488 7.011616 8.932636 37 1 0 -1.024845 6.794590 10.475526 38 1 0 0.629609 5.779386 11.983391 39 1 0 3.192155 4.971397 8.633051 40 1 0 1.514420 5.970828 7.116922 41 1 0 1.950874 8.701032 2.384556 42 1 0 0.412452 10.864197 -0.975677 43 1 0 -1.611966 11.500760 0.395462 44 1 0 -0.927151 11.085602 4.823347 45 1 0 -0.254335 10.104978 6.136238 46 1 0 -0.464686 6.500672 3.615445 47 1 0 -2.238522 6.494266 3.627290 48 1 0 -1.365792 7.414806 2.394518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900057 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654314 4.233239 4.794380 0.000000 5 N 5.468499 3.895185 5.601515 2.836414 0.000000 6 N 5.941216 5.196113 6.232325 3.089945 1.352118 7 N 7.652955 5.366701 5.653505 4.473282 2.188389 8 N 2.551934 5.244792 7.428732 2.780668 4.361015 9 N 9.344258 12.670458 13.201559 9.032731 10.132731 10 C 7.223317 5.871449 6.210211 4.053986 2.082861 11 C 6.630862 4.059545 5.231620 3.786505 1.345149 12 C 4.112996 3.000335 5.821061 2.421938 1.446947 13 C 4.043252 2.871713 4.880549 1.404926 2.497715 14 C 2.845592 2.993468 5.875510 2.437282 3.847410 15 C 3.701033 3.808545 5.598568 2.951676 5.053429 16 C 1.736377 4.212664 7.168932 2.944443 4.266225 17 C 1.719250 6.320109 9.538665 5.000037 5.935837 18 C 2.540900 6.332729 8.802877 4.100833 5.337447 19 C 8.190255 11.558800 12.301860 8.003258 9.138964 20 C 3.985958 7.618199 9.510004 4.777727 6.036244 21 C 4.702077 8.696957 10.858535 6.093790 7.020799 22 C 6.074454 9.922252 11.660874 6.979761 7.924458 23 C 6.760553 10.195367 11.253561 6.785597 7.969879 24 C 6.291628 9.296971 9.958366 5.633308 7.115908 25 C 4.977301 7.979795 9.015303 4.498331 6.099994 26 C 5.268102 2.371569 3.619470 2.356631 3.023592 27 C 6.426087 3.620120 2.345527 2.648916 3.661561 28 C 7.587668 4.072628 1.343918 4.032010 4.678473 29 C 7.827860 3.614576 2.348014 4.942613 5.155183 30 C 6.912352 2.344316 3.604249 4.792626 4.721432 31 C 5.598877 1.358206 4.058528 3.679693 3.692290 32 H 8.002567 6.945593 6.871589 4.782276 3.124723 33 H 6.827724 3.467162 4.998641 4.269114 2.134750 34 H 4.145750 4.777144 5.742487 0.975546 3.193705 35 H 2.841842 2.273524 6.216354 3.353538 4.124199 36 H 2.455346 7.231715 10.616987 6.063102 6.863530 37 H 4.426094 8.698991 11.377759 6.591615 7.270209 38 H 6.772662 10.780034 12.705995 7.999400 8.770094 39 H 7.115434 9.742436 9.805944 5.820240 7.443103 40 H 4.917232 7.367420 8.011189 3.651128 5.606906 41 H 6.571764 4.508057 2.586576 2.254010 3.769979 42 H 8.859708 4.504208 2.586969 5.985059 6.122844 43 H 7.344871 2.553704 4.504946 5.759096 5.450231 44 H 4.189984 2.293875 6.125119 3.357583 2.075241 45 H 3.523536 3.817232 6.768091 2.732914 2.039729 46 H 4.200609 4.644565 5.473284 2.609305 5.166149 47 H 3.440347 4.394057 6.573452 3.932696 5.958970 48 H 4.593714 3.479809 4.883610 3.355282 5.267483 6 7 8 9 10 6 N 0.000000 7 N 2.257425 0.000000 8 N 4.414455 6.405354 0.000000 9 N 9.127718 11.195792 7.630030 0.000000 10 C 1.317288 1.358439 5.702935 9.877668 0.000000 11 C 2.201566 1.317425 5.651742 11.291508 2.085883 12 C 2.434166 3.601575 3.366760 10.030142 3.471992 13 C 3.305455 4.411161 2.973666 10.014708 4.294755 14 C 4.606739 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928925 3.180141 10.371349 6.778247 16 C 4.701740 6.426043 1.299698 8.886656 5.971587 17 C 6.024713 8.043384 2.302629 7.750568 7.337482 18 C 5.222986 7.351356 1.381473 6.858664 6.522180 19 C 8.198920 10.327736 6.489940 1.156987 9.035169 20 C 5.596478 7.832426 2.467080 5.385032 6.808012 21 C 6.496134 8.747468 3.729609 4.825976 7.662699 22 C 7.214372 9.458746 4.874467 3.504820 8.269020 23 C 7.142416 9.340910 5.087481 2.591567 8.101257 24 C 6.330251 8.485382 4.253423 3.507516 7.291731 25 C 5.505247 7.692158 2.874885 4.829069 6.604216 26 C 4.049396 4.385666 4.434313 11.357804 4.680787 27 C 4.428608 4.484345 5.199640 11.543105 4.807023 28 C 5.516934 5.070730 6.545652 12.860912 5.664428 29 C 6.207309 5.543455 7.212757 13.939293 6.343530 30 C 5.943757 5.459928 6.686797 13.796050 6.248109 31 C 4.931885 4.901220 5.360141 12.569334 5.465807 32 H 2.097562 2.150169 6.318015 9.564873 1.080791 33 H 3.230396 2.144058 6.154396 12.243428 3.145152 34 H 3.198023 4.967365 1.952886 8.165289 4.324437 35 H 5.089135 6.144590 3.317534 10.940729 6.149937 36 H 6.896258 8.937441 3.344529 7.700270 8.193648 37 H 6.861493 9.070839 4.065393 5.629679 8.054749 38 H 8.040503 10.265555 5.831520 3.484194 9.062733 39 H 6.593172 8.630302 4.893827 3.489311 7.432055 40 H 5.103762 7.182432 2.528708 5.642977 6.180163 41 H 4.215563 4.531987 4.952708 10.747938 4.598478 42 H 7.154830 6.270286 8.285657 14.942890 7.170439 43 H 6.736179 6.136515 7.440093 14.699256 7.017237 44 H 3.260699 3.963283 4.084145 10.962345 4.120352 45 H 2.510916 4.179301 2.755050 9.206360 3.738941 46 H 5.626184 6.940579 3.005869 9.654542 6.647232 47 H 6.630828 7.919951 3.470558 10.541458 7.735755 48 H 6.094845 6.952465 4.187728 11.337905 6.996740 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382173 1.552018 0.000000 14 C 4.800852 2.546285 1.563564 0.000000 15 C 5.892670 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975919 2.527141 1.506715 2.481796 17 C 7.231228 4.806180 4.827123 3.916585 4.667193 18 C 6.671960 4.391134 4.280203 3.673764 4.351433 19 C 10.336977 8.958778 8.936035 8.923496 9.274991 20 C 7.371792 5.364824 5.292383 4.938435 5.488178 21 C 8.351000 6.398495 6.529394 6.144782 6.774773 22 C 9.221341 7.474634 7.595056 7.342057 7.890818 23 C 9.219878 7.666300 7.631709 7.541352 7.940084 24 C 8.340987 6.828369 6.606674 6.600958 6.881480 25 C 7.374141 5.635014 5.353991 5.240912 5.571440 26 C 3.312540 2.514833 1.525451 2.537103 2.999978 27 C 3.715953 3.580500 2.535355 3.621633 3.665341 28 C 4.381838 4.716008 3.805715 4.765000 4.657189 29 C 4.702329 5.073128 4.347236 5.118541 5.097991 30 C 4.384548 4.384829 3.844026 4.417013 4.640883 31 C 3.694735 3.103792 2.557415 3.121950 3.619508 32 H 3.128973 4.458041 5.221408 6.626503 7.627088 33 H 1.080455 2.865654 3.583186 4.880844 5.917552 34 H 4.342265 2.648818 1.931197 2.502538 3.100594 35 H 4.928395 2.743331 2.164447 1.092082 2.154363 36 H 8.155211 5.767147 5.886467 4.952467 5.664049 37 H 8.594323 6.548001 6.815920 6.306835 7.048558 38 H 10.055387 8.333237 8.554555 8.271961 8.869185 39 H 8.588041 7.285990 6.949550 7.077617 7.224000 40 H 6.829233 5.151138 4.640633 4.617619 4.799015 41 H 3.990308 3.823660 2.730553 3.865597 3.818451 42 H 5.532902 6.119876 5.430001 6.168893 6.061749 43 H 5.036888 5.061332 4.689296 5.087903 5.351953 44 H 2.734076 1.090068 2.183940 2.822206 4.232527 45 H 3.301203 1.089484 2.177269 2.732131 4.177779 46 H 6.056047 4.216841 2.778462 2.167588 1.091073 47 H 6.849184 4.713825 3.512336 2.172839 1.092061 48 H 5.884257 4.246039 2.832834 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432241 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607396 5.701690 0.000000 20 C 3.597861 2.533541 1.473743 4.228050 0.000000 21 C 4.718301 3.028497 2.501375 3.717409 1.398650 22 C 5.973420 4.403353 3.772170 2.452423 2.418871 23 C 6.320659 5.197911 4.267124 1.434582 2.793470 24 C 5.540551 4.933112 3.762761 2.453493 2.418334 25 C 4.158845 3.753468 2.486646 3.719285 1.397793 26 C 3.869796 6.254682 5.767535 10.307011 6.776834 27 C 4.879858 7.248540 6.572463 10.556408 7.393291 28 C 6.129546 8.535115 7.920949 11.893998 8.770887 29 C 6.575778 8.987952 8.559433 12.933116 9.559755 30 C 5.868209 8.213340 7.964285 12.739853 9.098867 31 C 4.528698 6.855391 6.612108 11.493228 7.768677 32 H 6.751831 7.928903 7.026154 8.816206 7.098858 33 H 5.744774 7.656016 7.228773 11.259798 8.076956 34 H 2.467272 4.218269 3.204009 7.109727 3.804248 35 H 2.119875 4.263835 4.331060 9.801472 5.703167 36 H 3.490499 1.079167 2.204086 6.596982 2.931635 37 H 4.821457 2.743438 2.723898 4.582590 2.157506 38 H 6.860570 5.068645 4.645480 2.670945 3.401847 39 H 6.182564 5.870462 4.631784 2.672999 3.401125 40 H 3.779620 4.020349 2.684837 4.592613 2.146828 41 H 4.903428 7.154519 6.304345 9.804184 6.939064 42 H 7.639336 10.053447 9.635282 13.952142 10.629985 43 H 6.507176 8.765580 8.657462 13.625023 9.866916 44 H 3.397372 5.168224 5.019738 9.875399 6.133320 45 H 2.561049 3.946381 3.543890 8.121202 4.481867 46 H 2.769888 4.798004 4.201674 8.595224 5.103335 47 H 2.685932 4.466489 4.389499 9.436503 5.581837 48 H 3.436698 5.699863 5.407982 10.257067 6.537266 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384570 0.000000 26 C 8.040471 9.082117 9.041524 7.941083 6.731904 27 C 8.716791 9.626880 9.388709 8.175432 7.089928 28 C 10.096959 11.008864 10.748990 9.515150 8.452058 29 C 10.847970 11.858905 11.725699 10.547458 9.403858 30 C 10.320669 11.430111 11.458577 10.375092 9.144395 31 C 8.965954 10.097718 10.184773 9.151941 7.891083 32 H 7.860192 8.297256 8.026102 7.273473 6.779127 33 H 9.085019 10.039424 10.093060 9.195343 8.148803 34 H 5.125512 6.013258 5.855775 4.742166 3.559100 35 H 6.797698 8.066545 8.396164 7.543697 6.170762 36 H 2.929148 4.245962 5.260105 5.269087 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145805 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401069 2.152596 1.083787 2.146302 40 H 3.389183 3.866257 3.389316 2.141651 1.082832 41 H 8.281460 9.077283 8.707459 7.441528 6.456925 42 H 11.925003 12.925370 12.764097 11.565597 10.443195 43 H 11.041045 12.202627 12.315054 11.278541 10.015381 44 H 7.088322 8.241880 8.554336 7.783731 6.553568 45 H 5.413215 6.510438 6.809759 6.096580 4.911519 46 H 6.457053 7.444746 7.323620 6.168405 4.938032 47 H 6.777572 7.933542 8.086868 7.122826 5.810626 48 H 7.837575 8.941619 8.944102 7.835829 6.553228 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383911 0.000000 29 C 2.821891 2.426695 1.383204 0.000000 30 C 2.441316 2.784556 2.378527 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654466 5.647880 6.481376 7.248855 7.254935 33 H 3.143364 3.631281 4.037509 4.053810 3.612009 34 H 3.201369 3.615504 4.998450 5.879950 5.637489 35 H 2.759322 4.034482 4.986286 5.041553 4.089580 36 H 7.308622 8.323800 9.604947 10.027232 9.208440 37 H 8.336687 9.153066 10.518477 11.155166 10.503845 38 H 10.057381 10.647611 12.031189 12.851079 12.375883 39 H 8.167594 8.218648 9.506704 10.631986 10.600617 40 H 5.917588 6.159558 7.500013 8.501780 8.334668 41 H 2.144841 1.081306 2.144791 3.400442 3.865753 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406628 3.867326 3.376875 2.164216 1.083401 44 H 2.728909 3.973030 4.903435 4.957176 4.024987 45 H 3.460289 4.489794 5.708505 6.125771 5.418171 46 H 3.319376 3.650653 4.732871 5.439522 5.223032 47 H 4.010418 4.727014 5.639307 5.963914 5.412874 48 H 2.673593 3.195741 3.931872 4.243831 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506577 0.000000 33 H 3.122788 4.159047 0.000000 34 H 4.436608 4.953918 4.925438 0.000000 35 H 2.823177 7.125535 4.807298 3.501506 0.000000 36 H 7.853480 8.734441 8.586561 5.257767 5.208227 37 H 9.127871 8.318824 9.264445 5.652926 6.806484 38 H 11.028386 9.047298 10.877965 7.035135 8.933812 39 H 9.452459 7.325476 9.465642 5.024985 8.083095 40 H 7.139340 6.424882 7.563132 2.775602 5.630844 41 H 3.363095 5.297675 4.176897 3.177365 4.518863 42 H 3.383894 8.033382 4.818189 6.932241 6.048318 43 H 2.131928 8.044200 4.130810 6.555809 4.557419 44 H 2.788383 5.156169 2.700313 3.637927 2.575053 45 H 4.093899 4.587234 3.794577 2.552582 3.023268 46 H 4.244820 7.389573 6.232622 2.674048 3.059627 47 H 4.434443 8.579526 6.846447 3.908764 2.518377 48 H 3.076383 7.890695 5.746295 3.772767 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317551 0.000000 38 H 4.709889 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472308 0.000000 41 H 8.230454 8.829113 10.120247 7.382049 5.480857 42 H 11.088647 12.237548 13.922641 11.609457 9.521006 43 H 9.711299 11.140038 13.116360 11.557250 9.248376 44 H 6.063977 7.097145 9.046860 8.298556 6.114137 45 H 4.854863 5.511967 7.326753 6.668285 4.602329 46 H 5.806278 6.889186 8.469963 6.394336 4.056838 47 H 5.354094 6.961433 8.863502 7.541155 5.151319 48 H 6.693231 8.111942 9.929890 8.103358 5.716799 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955857 4.499721 0.000000 45 H 4.572650 7.183339 6.062003 1.771437 0.000000 46 H 3.491647 6.394382 6.056849 4.763873 4.403370 47 H 4.895431 6.878318 5.991850 4.922459 4.823801 48 H 3.557351 5.139909 4.555419 4.423387 4.740551 46 47 48 46 H 0.000000 47 H 1.773888 0.000000 48 H 1.771524 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): 0.2306996 0.0724192 0.0654100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00947 -24.80041 -24.78367 -19.22310 -14.49583 Alpha occ. eigenvalues -- -14.43499 -14.42804 -14.41429 -14.39511 -10.35940 Alpha occ. eigenvalues -- -10.35431 -10.35343 -10.34931 -10.32576 -10.32307 Alpha occ. eigenvalues -- -10.31446 -10.31312 -10.31188 -10.30994 -10.30271 Alpha occ. eigenvalues -- -10.30171 -10.29796 -10.29431 -10.29339 -10.29218 Alpha occ. eigenvalues -- -10.28757 -10.28719 -10.28433 -10.28334 -10.27892 Alpha occ. eigenvalues -- -10.26218 -8.07199 -6.03686 -6.03295 -6.03004 Alpha occ. eigenvalues -- -1.31627 -1.30401 -1.16500 -1.12152 -1.07712 Alpha occ. eigenvalues -- -0.99645 -0.98676 -0.96905 -0.96795 -0.92761 Alpha occ. eigenvalues -- -0.91406 -0.90519 -0.88746 -0.86431 -0.85357 Alpha occ. eigenvalues -- -0.84165 -0.82433 -0.81862 -0.75657 -0.74324 Alpha occ. eigenvalues -- -0.72904 -0.71365 -0.70908 -0.69904 -0.68362 Alpha occ. eigenvalues -- -0.67295 -0.66822 -0.64067 -0.63933 -0.62096 Alpha occ. eigenvalues -- -0.61290 -0.60929 -0.59888 -0.59117 -0.57618 Alpha occ. eigenvalues -- -0.56434 -0.55755 -0.55340 -0.54504 -0.53805 Alpha occ. eigenvalues -- -0.53448 -0.53356 -0.52248 -0.51646 -0.51427 Alpha occ. eigenvalues -- -0.50978 -0.50677 -0.50177 -0.49668 -0.49496 Alpha occ. eigenvalues -- -0.48407 -0.47960 -0.47589 -0.46913 -0.45469 Alpha occ. eigenvalues -- -0.45363 -0.44895 -0.44581 -0.44023 -0.43508 Alpha occ. eigenvalues -- -0.43009 -0.42852 -0.42056 -0.41516 -0.40862 Alpha occ. eigenvalues -- -0.40024 -0.39308 -0.36650 -0.36461 -0.35219 Alpha occ. eigenvalues -- -0.34927 -0.34559 -0.34101 -0.33152 -0.32513 Alpha occ. eigenvalues -- -0.31755 -0.30170 -0.29008 Alpha virt. eigenvalues -- -0.02470 0.00797 0.02142 0.02774 0.04224 Alpha virt. eigenvalues -- 0.05223 0.06254 0.08321 0.08977 0.11282 Alpha virt. eigenvalues -- 0.12252 0.13044 0.14295 0.14821 0.15520 Alpha virt. eigenvalues -- 0.16060 0.16904 0.17601 0.17954 0.18490 Alpha virt. eigenvalues -- 0.19503 0.19889 0.20170 0.20531 0.21049 Alpha virt. eigenvalues -- 0.21425 0.21843 0.22136 0.22517 0.22775 Alpha virt. eigenvalues -- 0.23537 0.23903 0.24755 0.25260 0.26007 Alpha virt. eigenvalues -- 0.27115 0.27616 0.28192 0.28681 0.29777 Alpha virt. eigenvalues -- 0.30241 0.31001 0.31562 0.32182 0.33055 Alpha virt. eigenvalues -- 0.33776 0.34714 0.35372 0.36216 0.37146 Alpha virt. eigenvalues -- 0.37700 0.38215 0.39086 0.39896 0.41046 Alpha virt. eigenvalues -- 0.41739 0.43405 0.44189 0.45229 0.45819 Alpha virt. eigenvalues -- 0.48595 0.48890 0.49564 0.51892 0.52645 Alpha virt. eigenvalues -- 0.53831 0.54377 0.54750 0.55586 0.56239 Alpha virt. eigenvalues -- 0.56893 0.57630 0.57953 0.58224 0.59126 Alpha virt. eigenvalues -- 0.59242 0.59760 0.60143 0.61052 0.61364 Alpha virt. eigenvalues -- 0.61805 0.62185 0.62701 0.63193 0.63398 Alpha virt. eigenvalues -- 0.63672 0.63986 0.64175 0.64845 0.65209 Alpha virt. eigenvalues -- 0.65299 0.65526 0.66079 0.67265 0.67575 Alpha virt. eigenvalues -- 0.68599 0.68974 0.70078 0.70309 0.70991 Alpha virt. eigenvalues -- 0.71749 0.71804 0.72233 0.73523 0.73740 Alpha virt. eigenvalues -- 0.75268 0.75654 0.75836 0.76760 0.77740 Alpha virt. eigenvalues -- 0.78120 0.78788 0.79314 0.80431 0.81889 Alpha virt. eigenvalues -- 0.81934 0.82573 0.83510 0.83618 0.84112 Alpha virt. eigenvalues -- 0.84449 0.84814 0.85243 0.85690 0.86785 Alpha virt. eigenvalues -- 0.86996 0.87177 0.87646 0.88051 0.88739 Alpha virt. eigenvalues -- 0.89095 0.89563 0.89965 0.90377 0.91156 Alpha virt. eigenvalues -- 0.91763 0.92435 0.92927 0.93299 0.93858 Alpha virt. eigenvalues -- 0.94160 0.94424 0.95319 0.95991 0.96964 Alpha virt. eigenvalues -- 0.97684 0.97820 0.99045 0.99690 0.99780 Alpha virt. eigenvalues -- 1.00887 1.01719 1.01935 1.03277 1.03908 Alpha virt. eigenvalues -- 1.05562 1.06077 1.07150 1.07416 1.07630 Alpha virt. eigenvalues -- 1.08661 1.10419 1.12291 1.14306 1.15612 Alpha virt. eigenvalues -- 1.16120 1.16486 1.16907 1.17631 1.18617 Alpha virt. eigenvalues -- 1.19521 1.20786 1.22218 1.23102 1.23583 Alpha virt. eigenvalues -- 1.24940 1.25859 1.26491 1.26693 1.28258 Alpha virt. eigenvalues -- 1.28789 1.29385 1.30559 1.32726 1.33423 Alpha virt. eigenvalues -- 1.33944 1.34746 1.35284 1.36703 1.38070 Alpha virt. eigenvalues -- 1.39399 1.40178 1.40699 1.41608 1.42325 Alpha virt. eigenvalues -- 1.42928 1.43505 1.44016 1.44535 1.44796 Alpha virt. eigenvalues -- 1.44911 1.45857 1.46704 1.46943 1.48864 Alpha virt. eigenvalues -- 1.49417 1.49695 1.50254 1.51773 1.52971 Alpha virt. eigenvalues -- 1.53474 1.54753 1.55721 1.56818 1.57347 Alpha virt. eigenvalues -- 1.57875 1.58745 1.59399 1.60037 1.60948 Alpha virt. eigenvalues -- 1.61864 1.63444 1.65710 1.66298 1.68997 Alpha virt. eigenvalues -- 1.69998 1.72634 1.73079 1.74377 1.75817 Alpha virt. eigenvalues -- 1.76679 1.79746 1.81828 1.82053 1.82515 Alpha virt. eigenvalues -- 1.83377 1.84137 1.84624 1.85746 1.86578 Alpha virt. eigenvalues -- 1.86986 1.87349 1.88628 1.88828 1.89821 Alpha virt. eigenvalues -- 1.89956 1.90955 1.91766 1.92836 1.93445 Alpha virt. eigenvalues -- 1.93621 1.94607 1.95469 1.96504 1.97461 Alpha virt. eigenvalues -- 1.98391 1.98829 1.99955 2.00361 2.00582 Alpha virt. eigenvalues -- 2.00869 2.01227 2.01772 2.02230 2.03172 Alpha virt. eigenvalues -- 2.03667 2.03896 2.04240 2.04800 2.05462 Alpha virt. eigenvalues -- 2.07124 2.07924 2.08884 2.09933 2.11852 Alpha virt. eigenvalues -- 2.12085 2.13168 2.13783 2.13986 2.14942 Alpha virt. eigenvalues -- 2.16161 2.16719 2.17241 2.18073 2.18263 Alpha virt. eigenvalues -- 2.18588 2.20411 2.21350 2.22008 2.23286 Alpha virt. eigenvalues -- 2.23739 2.25294 2.27866 2.28970 2.29614 Alpha virt. eigenvalues -- 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0.002528 -0.000013 -0.000045 -0.000031 35 H 0.000002 0.000949 0.000136 0.004940 -0.003204 -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 -0.005521 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.562031 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.563712 -0.022000 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.022000 0.549693 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.562820 -0.027568 -0.025574 47 H -0.000000 -0.000001 -0.000003 -0.027568 0.584351 -0.027236 48 H -0.000000 -0.000006 -0.000004 -0.025574 -0.027236 0.570776 Mulliken charges: 1 1 S 0.275183 2 F -0.299418 3 F -0.295851 4 O -0.589125 5 N -0.259212 6 N -0.280234 7 N -0.481440 8 N -0.507598 9 N -0.474204 10 C 0.202255 11 C 0.272113 12 C -0.071080 13 C 0.271161 14 C -0.125479 15 C -0.307609 16 C 0.087947 17 C -0.344876 18 C 0.259407 19 C 0.226728 20 C 0.097838 21 C -0.131374 22 C -0.091338 23 C 0.086266 24 C -0.087375 25 C -0.120325 26 C -0.012653 27 C -0.157753 28 C 0.348315 29 C -0.144913 30 C -0.137796 31 C 0.300054 32 H 0.125436 33 H 0.145460 34 H 0.339571 35 H 0.128602 36 H 0.164623 37 H 0.115091 38 H 0.133177 39 H 0.134668 40 H 0.130484 41 H 0.147619 42 H 0.129790 43 H 0.130379 44 H 0.143576 45 H 0.150051 46 H 0.131912 47 H 0.117216 48 H 0.124730 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.275183 2 F -0.299418 3 F -0.295851 4 O -0.249553 5 N -0.259212 6 N -0.280234 7 N -0.481440 8 N -0.507598 9 N -0.474204 10 C 0.327691 11 C 0.417572 12 C 0.222547 13 C 0.271161 14 C 0.003123 15 C 0.066249 16 C 0.087947 17 C -0.180253 18 C 0.259407 19 C 0.226728 20 C 0.097838 21 C -0.016282 22 C 0.041839 23 C 0.086266 24 C 0.047293 25 C 0.010159 26 C -0.012653 27 C -0.010134 28 C 0.348315 29 C -0.015123 30 C -0.007417 31 C 0.300054 Electronic spatial extent (au): = 99902.1844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7092 Y= 0.3839 Z= -2.7445 Tot= 10.0969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7159 YY= -196.4345 ZZ= -224.6004 XY= -79.5200 XZ= -74.1951 YZ= -7.5947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8677 YY= 10.1491 ZZ= -18.0168 XY= -79.5200 XZ= -74.1951 YZ= -7.5947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.9467 YYY= -5061.3652 ZZZ= -3774.9092 XYY= -839.6497 XXY= -1662.6088 XXZ= -1188.6566 XZZ= -849.2771 YZZ= -1547.7018 YYZ= -1204.3663 XYZ= -458.8201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4052.0090 YYYY= -92496.9755 ZZZZ= -57103.6544 XXXY= -2045.7893 XXXZ= -2628.6518 YYYX= -10042.8465 YYYZ= -26944.4422 ZZZX= -10834.4283 ZZZY= -23632.1598 XXYY= -15975.4319 XXZZ= -10582.5745 YYZZ= -21638.7437 XXYZ= -8352.5946 YYXZ= -4156.5862 ZZXY= -4552.6794 N-N= 3.121492758244D+03 E-N=-1.044341075155D+04 KE= 1.781610183962D+03 YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 15 08:19:47 2024. Job cpu time: 2 days 9 hours 23 minutes 44.1 seconds. Elapsed time: 0 days 14 hours 21 minutes 52.1 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1